rmebrk.kzrmebrk.kz/journals/3784/94940.pdf · 3 EURASIAN p PHYSICAL TECHNICAL JOURNAL Higher Education Academy of Sciences-ISSN 1811 1165 e - ISSN 2413-2179 Volume 14, No. 2(28),

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EURASIAN PHYSICAL TECHNICAL JOURNAL

p - ISSN 1811-1165 e - ISSN 2413-2179

Volume 14, No. 2(28), 2017

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Higher Education Academy of Sciences

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EDITORIAL BOARD

Aringazin A.K., Institute for Basic Research, L.N. Gumilev Eurasian National University, Astana, Kazakhstan

Dueck J., Erlangen-Nuernberg University, Erlangen, Germany

Dzhumanov S., National University of Uzbekistan named after M. Ulugbek, Tashkent, Uzbekistan

Epik E.Ya., Institute of Engineering Thermophysics, National Sciences Academy of Ukraine, Kiev, Ukraine

Ibrayev N.Kh., Institute of Molecular Nanophotonics, Karaganda State University named after E.A.Buketov, Karaganda, Kazakhstan

Jakovics A., Faculty of Physics and Mathematics, University of Latvia, Riga, Latvia

Kidibaev M.M., Issyk-kul State University named after K.Tynystanov, Karakol, Kyrgyzstan

Kumekov S.E., Kazakh State National Technical University named after K.Satbaev, Almaty, Kazakhstan

Kuritnyk I.P., Department of Electronics and Automation, High school in Oswiecim, Poland

Miau J.J., Department of Aeronautics and Astronautics, National Cheng Kung University, Tainan, Taiwan

Pedrini C., University Claude Bernard Lyon I, France

Potapov A.A., V.A.Kotelnikov Institute of Radio Engineering and Electronics of RAS, Moscow, Russia

Pribaturin N.A., Institute of Thermal Physics, SB RAS, Novosibirsk, Russia

Rahimov F.K., Tajik State National University, Dushanbe, Tajikistan

Sakovich G.V., Institute of Chemical Problems and Power Technologies, Byisk, Russia

Saulebekov A.O Kazakhstan Branch of Lomonosov Moscow State University, Astana, Kazakhstan

Shrager E.R., National Research Tomsk State University, Tomsk, Russia

Stoev M., South-West University «Neofit Rilski», Blagoevgrad, Bulgaria

Zhanabaev Z.Zh., Al-Farabi Kazakh National State University, Almaty, Kazakhstan

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Yakhina S.B., Karaganda State University named after E.A. Buketov, Karaganda, Kazakhstan

TECHNICAL EDITORS

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4

Eurasian Physical Technical Journal

Vol. 14, No. 2(28) 2017 CONTENTS

NONLINEAR PHYSICS.

Somsikov V.M.

FROM THE LAWS OF CLASSICAL MECHANICS TO THE LAWS OF

THERMODYNAMICS …………..…………..…………..…………..………..……..………….

4

Kheyfetz M.L., Vityaz P.A., Kolmakov A.G., Klimenko S.A., Senyut V.T.

PHYSICAL AND CHEMICAL ANALYSIS OF NONEQUILIBRIUM PROCESSES OF

SYNTHESIS OF NANOSTRUCTURAL CONSTRUCTION MATERIALS AND

COATINGS. …………..…………..…………..…………..………..……..………….………….

10

MODELING OF THE NONLINEAR PHYSICAL AND TECHNICAL PROCESSES.

Kostromina O.S., Potapov A.A., Rakut I.V., Rassadin A.E.

TOTAL HARMONIC DISTORSIONS IN OSCILLATORY CIRCUIT WITH A FERRO-

ELECTRIC CAPACITOR WITH A NEGATIVE CAPACITANCE. …………..……................

14

Karibayev B.A., Zhanabaev Z.Zh., Temirbayev A.A., Imanbayeva A.K., Namazbayev T.A.

PATTERN LOBES AND BEAMWIDTHS OF A NOVEL FRACTAL ANTENNA ………….

22

Karstina S.G.

COMPUTER MODELLING AND DESCRIBTION OF STABLE MOLECULAR CLUSTER

FORMATION DYNAMICS IN DISPERSION MATRIX USING MULTIFRACTAL

ANALYSIS ……………………………………………………………………………………

27

MATERIAL SCIENCES. TECHNOLOGIES FOR CREATING NEW MATERIALS.

Dikhanbaev K.K., Musabek G.K., Sivakov V.A., Shabdan E., Bondarev A.I.

THERMOELECTRICALLY CHARACTERISTICS OF ZNO: AL FILMS OBTAINED BY

THERMAL AND MAGNETRON SPUTTERING…………………………………………….

31

Komarov A.I., Senyut V.T., Komarova, V.I

STRUCTURE OF THE SUPERHERD COMPOSITE SYNTHESIZED FROM

HEXAGONAL BORN NITRIDE AND NITRIDE OF NITRIDE ALUMINUM………………

37

Kambarova ZH.T., Saulebekov A.O.

DEVELOPMENT OF MIRROR ENERGY ANALYZER BASED ON ELECTROSTATIC

QUADRUPOLE-CYLINDRICAL FIELD………………………………………………………

42

Agelmenev M.E., Bratukhin S.M., Polikarpov V.V., Bektasova G. S.., Sabiev S.Y.,

Salkeyva A.K.

MODELING OF SYSTEM THAT BASED ON NEMATIC LIQUID CRYSTALS, DOUBLE-

SIDED CARBON NANOTUBE AND FULLERENE MOLECULES C60…………………..

48

Agelmenev M.E., Bratukhin S.M., Polikarpov V.V., Bektasova G.S.., Sabiev S.Y.,

Salkeyva A.K.

MODELING OF PHYSICOCHEMICAL PROPERTIES OF NEW DERIVATIVES OF

ARYLPROPARGYL ETHERS OF PHENOLS…………………………………………………

57

5

Kumekov S. E., Saitova N. K., Syrgaliyev E. O.

MIGRATION OF OPTICAL EXCITED STATES OF THE MODIFIED CHROMIUM

COMPLEXES OF COLLAGEN………………………………………………………………

63

Makhanov K.M., Ermaganbetov K.T., Ismailov Zh.T., Chirkova L.V., Amochaeva G.P.,

Omarova Zh.T., Askerbekova A.A.

RESEARCH OF GRAPHITE AND ALUMINUM PARTICLES IN A POLYMER FILM

MATRIX…………………………………………………………………………………………

67

Ibrayev N.Kh., Serikov T.M., Zeinidenov A.K.

INVESTIGATION OF THE STRUCTURAL, OPTICAL AND PHOTOCATALYTIC

PROPERTIES OF TIO2 NANOTUBES…………………………………………………………

72

Nurmakhanova A.K., Afanasyev D.A., Ibrayev N.Kh.

INFLUENCE OF KI IMPURITY ON SPECTRAL-KINETIC PROPERTIES OF POLY (9,9-

DI-N-OCTYL FlUORENYL-2,7-DIYL) FILMS………………………………………………

79

ENERGETICS. THERMOPHYSICS. HYDRODYNAMICS.

Girts Zageris, Andris Jakovics, Vadims Geza

SLAG FORMATION MODELLING IN AN ENTRAINED-FLOW GASIFIER……………….

87

Satybaldin A.Zh., Aitpaeva Z.K., Ospanova D.A.

INVESTIGATION OF THE EFFECT OF THE CATALYST ON THE COMPOSITION AND

STRUCTURE OF PETROL FRACTION IN OIL UNDER ELECTRIC HYDROPULSE

PROCESSING .………..………………………………………………………………………

94

Toleuov G., Issatayev M.S., Seidulla Zh.K.

EXPERIMENTAL STUDY OF COMPLEX CURRENTS (THREE-DIMENSIONAL JET

AND BODY WAKE). …………………………………………………………………………..

100

Yershin Sh.A., Yershina

A.K., Ydyryssova A.

VERTICAL-AXIAL TWO ROTARY WIND POWER ENGINES……………………………..

108

Suprun Tetiana

PHYSICAL MODELING THE UNSTEADY FLOW WITH WAKES……..……

115

Sakipova S.E., Tanasheva N.K., Kussaiynova A.K.

STUDY OF AERODYNAMICS OF A TWO-BLADED WIND TURBINE WITH POROUS-

SURFACED CYLINDRICAL BLADES……….……………………………………………….

120

SUMMARIES……………………………………………………………………….………….. 125

INFORMATION ABOUT AUTHORS…………………………………………….………….. 135

GUIDELINES FOR AUTHORS…………………………………………….…………….… 138

4 ISSN 1811-1165 (Print) ISSN 2413-2179 (Online) Eurasian Physical Technical Journal, 2017, Vol.14, No.2(28)

UDC 530.1

FROM THE LAWS OF CLASSICAL MECHANICS TO THE LAWS OF

THERMODYNAMICS

Somsikov V.M.

Institute of the Ionosphere, Almaty, Kazakhstan, [email protected]

It is shown that the laws of thermodynamics can be justified based on the laws of classical mechanics,

relying on the mechanics of structured particles (SP). The difference between this mechanics and classical

mechanics is that in the classical mechanics, the body model is used in the form of a material point (MP),

and in the mechanics of the SP, a model in the form of a SP is used. As a SP, a system consisting of a

sufficiently large number of potentially interacting MPs is taken. It is shown how the thermodynamic

principle of energy is related to the energy duality, based on which the mechanics of the SP are constructed.

It is explained what is the D-entropy. It is shown how the Boltzmann entropy formula is modified in

accordance with the extended Liouville equation obtained in the mechanics of the SP.

Keywords: classical mechanics, thermodynamics, irreversibility, entropy, structural particles.

Introduction

The task of thermodynamics is to describe the behavior of systems which close to equilibrium,

with a huge number of elements. The laws of thermodynamics answer the questions, what are the

physical properties of the systems. However, the questions about the nature of these laws remain

open [1]. The justification of thermodynamic laws is an actual problem of modern fundamental

physics [2]. The main difficulty, which hitherto stood in the way of its solution, was connected with

the fact that the laws of fundamental physics are reversible in time [3]. In particular, the motions of

the material point (MP), as well as their combinations, determined by the laws of Newton and by

the canonical formalisms of classical mechanics, are reversible. However, for thermodynamics the

second law is valid, according to which all processes in real systems have a "time arrow", that is,

they are irreversible [1]. Not so recently, a deterministic solution to the irreversibility problem has

been found, which follows from the laws of classical mechanics and relies on the mechanics of the

SP [4]. This opened up the possibility of substantiating thermodynamics.

Here, relying on the mechanics of the SP, a way of justifying the laws of thermodynamics in

the framework of the fundamental laws of physics is proposed. First, a brief explanation of the

mechanics of the SP is given. It is shown how the thermodynamic principle of energy is related to

the principle of symmetry duality (PDS), based on which the mechanics of the SP were constructed.

The essence of the PDS is that the dynamics of bodies is determined not only by the symmetries of

space, but also by the symmetries of the body itself. From the PDS follows the duality of energy,

based on which the equation of motion of the SP is obtained. It is explained what is D-entropy,

which appearing in the mechanics of the SP. It is shown how the Boltzmann formula for entropy is

modified in accordance with the extended Liouville equation obtained based on the mechanics of

SP [12].

1. The main elements of the mechanics of the SP

In the SP mechanics, the SP is used as the basic model of the body. The SP is an equilibrium

system of potentially interacting MPs. Since in the local thermodynamic equilibrium approximation

the nonequilibrium system (NS) is representable by the set of SP [1, 7], the mechanics of the SP

allow us to describe dissipative processes when the HC approaches equilibrium.

mailto:[email protected]

Nonlinear Physics. 5

.

If we take into account the structure of the body, it will be possible to describe the mechanism

of transformation of the energy of its motion into internal energy, relying on the laws of classical

mechanics. The simplest example of such a transformation is the heating of a body due to friction

when it slipping on the inclined surface.

The mechanics of the SP are constructed based on the principle of symmetry duality of the

PDS. In accordance with the PDS, the total energy of the system based on which the equation of

motion of the SP is derived is represented by the sum of the internal energy and energy of motion.

This representation of energy is realized in micro- and macro variables. The micro variables

determine the movement of the MPs relative to the center of mass of the system. The macro

variables determine the movement of the SP in the space. Thus, in these variables the energy of the

MP system automatically decays into the energy of its motion and internal energy. It can be written

as [4, 5]:

int trE E E (1)

intE - is internal energy, determined by a group of micro variables, trE is the energy of motion

of the SP, determined by a group of macro variables. Macro - and micro variables form two groups

of independent variables [4]. This is easy to show if we take into account that the dynamics of the

elements of the body does not affect in any way the dynamics of the body itself, in view of Galileo's

principle of relativity.

The motion equation of SP is derived from the energy (1). It has the form [5]:

NN

env

NN VFVM , (2)

where N - is a coefficient determined by the change in internal energy. It is a single-valued

function of micro- and macro variables.

The first term on the right-hand side of (2) is the potential force changing the kinetic energy of

the SP. The second term determines the change in the internal energy of the SP. Since the SP is in

equilibrium, within a wide range its dynamics is determined by the internal energy and does not

depend on the chaotic motion of each MP [2].

The symmetry of equation (2) differs from the symmetry of the time-reversible Newton's

equation for MP, because of the presence of the second term on the right-hand side. This term is

different from zero when SP motion in space with the inhomogeneous field of external force whose

scale is comparable with the scale of the SP. It determines the transformation of the energy of the

motion of the SP into its internal energy.

Let us compare the dynamics of MP and SP. While the work of external forces to move the MP

only goes to its acceleration, for the SP the work of external forces goes both to accelerate the SP

and to change of its internal energy. Moreover, if the energy of the motion of the SP is changed due

to the sum of the forces acting on all of its MP, the internal energy varies due to the difference of

these forces.

The motion energy of SP does not depend on internal energy. This allows one to describe

unambiguously the dynamics of SP in two groups of independent micro- and macro variables. In a

non-uniform field of external forces, terms appear that depend on the micro - and macro variables,

which leads to violation of the invariance of the energy of motion. Such a violation of the

invariance of the energy of motion means the irreversibility of the dynamics of the SP. The nature

of the irreversibility of SP is described in detail in [4]. If we neglect the change in the internal

energy, then equation (2) becomes an invertible Newton's equation.

Thus, a description of the irreversible dynamics of the SP is possible only if the structure of the

body is taken into account. In general, the fact that equation (2) is built based on a dual

representation of energy makes it possible to describe the processes of changing the internal energy

of the system as it moves in an inhomogeneous field of forces. This, in turn, allows us to describe


systems with non-holonomic constraints, which include dissipative systems. Hence, it becomes

possible to substantiate the laws of thermodynamics within the framework of the laws of

fundamental physics. Let us show how and why, relying on the mechanics of SP, one can come to

thermodynamics.

2. As thermodynamics follows from the mechanics of the SP

In the basics of thermodynamics lie empirical principles: the principle of temperature, the

principle of energy (the first principle of thermodynamics); the principle of entropy (the second law

of thermodynamics) and Nernst's postulate (the third law of thermodynamics). If in mechanics, the

parameters of the system are coordinates and velocities, in thermodynamics this is the volume,

pressure, temperature, entropy. The relationship between the thermodynamic parameters and the

parameters of mechanics is established by integrating over the dynamic parameters of the

microparticles that make up the body.

In the basics of thermodynamics lies the thermodynamic principle of energy. It can be written

as follows [3]:

dU Q A (3)

Where U - is the adiabatic potential, Q - is a thermal energy, A - is a work of external forces

to change the volume of the system.

The mechanics of SP in accordance with the PDS is constructed based on the energy of the

system. This energy is a sum of the internal energy and energy of motion. According to the energy

equation of SP [4], the differential of the work of external forces with respect to the displacement of

the SP can be written as follows:

intsp trdU E E , (4)

Where intE - is a change of the internal energy; trE - is a change of the motion energy of SP.

By analogy with thermodynamics, expression (4) is called as the mechanical principle of

energy. While the mechanical principle of energy is the complete work of external forces, the

thermodynamic principle of energy includes only work on changing internal energy. It is equal to

the sum of the work on changing the volume of the body and changing the thermal energy. Hence,

for the adiabatic potential U we have equality U = intE . This is quite natural, since the adiabatic

potential corresponds to the law of conservation of the internal energy of the system.

Let us compare the thermodynamic and mechanical principles of energy. The common thing

for these principles is that they take into account the role of the work of external forces, which is

aimed at changing internal energy. However, there are differences. If the mechanical principle of

energy is the complete work of external forces to move the system and change its internal energy,

the thermodynamic principle includes only work on changing its internal energy. Moreover, this

work is divided into work on changing the volume of the body and work on changing the thermal

energy. That is, the mechanical principle of energy takes into account the complete work of external

forces over the system. Such a definition of the mechanical principle of energy is because it is

dictated by the nature of the violation of the symmetry of the SP time. The violation of the

symmetry of time is associated with a violation of the invariance of the energy of the SP motion

because of its transformation into internal energy. That is, in the mechanics of SP, unlike

thermodynamics, the work of external forces is fully considered, including the work on moving the

system. However, the work on changing internal energy for SP is not divided into work on

changing its volume and its heat, as is done in thermodynamics.

In addition, in the mechanics of SP, the gradient of the external field of forces is taken into

account, due to which a transformation of the energy of the motion of the SP into its internal energy


.

occurs. In thermodynamics, the potential energy of the entire system, as well as the inhomogeneity

of the field of external forces, as well as the motion of the system in space, are excluded from

consideration [2].

In general, these and other differences in the mechanics of SP from thermodynamics are not of

a qualitative nature, as in the case of Newtonian mechanics for structureless bodies and mechanics

of SP. This is because both in the mechanics of SP and in thermodynamics, structured bodies with

internal energy are studied. Both the mechanics of SP and thermodynamics rely on the ideas of the

molecular-kinetic theory [1]. In addition, although the thermodynamic principles of energy differ

from the mechanical principle of energy, its corresponds to the PDS. Indeed, the work on changing

the volume of the body corresponds to work on moving the SPs, by which the body can be

modeling. In addition, thermal energy is equivalent to the internal energy of each of these SPs.

Consequently, the thermodynamic and mechanical principles of energy in their physical essence

coincide. Therefore, the differences in the mechanical and thermodynamic principles of energy,

which connected, with differences of the parameters, using for analyses of the systems dynamic, are

not an obstacle to the justification of thermodynamics within the fram of the laws of classical

mechanics.

The generality of the mechanics of SP is much higher than the generality of thermodynamics.

Indeed, all the collective parameters characterizing the thermodynamics of a gas can be obtained by

integrating the dynamic parameters of the mechanics of the SP. This makes it possible not only to

justify the laws of thermodynamics within the framework of the fundamental laws of physics, but

also does not exclude the possibility of the development of nonequilibrium thermodynamics that

allows describing nonequilibrium processes in continuous media on the basis of the equations of

mass, energy, momentum, and entropy balance [1, 3].

3. Interrelation of entropy with dynamics

The duality of energy used in SP mechanics allows us to introduce the concept of entropy in it,

as in thermodynamics, by defining it as [4, 5]:

dS =int int/E E (5)

This quantity is called the D-entropy. That is, the D-entropy determines the work of external

forces by changing the internal energy of the system.

Since the NS can be given by a set of SP in motion relative to each other [6], the description of

the dynamics of the NS can be performed within the framework of the mechanics of the SP. In this

case, the tendency of the NS to equilibrium is determined by the transformation of the energy of the

relative motions of the SP into their internal energy.

For a closed NS whose volume and energy are conserved, D-entropy determines the amount of

energy of the relative motions of the SP, which has passed into their internal energy. This process of

transforming the energies of the relative motions of the SP leads to the establishment of

equilibrium. In this case, the D-entropy is equivalent to the Clausius entropy and for it; the analog

of the second law of thermodynamics is valid, i.e. / 0ddS dt .

If we consider the establishment of an equilibrium in an NS composed of SP, then the change

in its A-entropy can be determined as the sum of the entropies of all the SPs that make up the NS.

This can be written as follows [4, 8]:

R

L

N

k Ls k

L

ksL

d L

EdtvFNS1 1

/][ (6)

LE -is internal energy L-SP; L

ksF -is a force, acting on the k -th MP of the SP from the side of

the MP of the other SP; s - is external MPs with respect to L -SP, interacting with its k -i MP; kv -

is a speed of the i-th MP.


That is, the D-entropy determines the decrease in the energy of the relative motions of the SP

because of its transformation into their internal energy.

The definition of D-entropy is applicable not only for SP, but also for the systems with a small

number of MPs. In this case, the change in the D-entropy of a small system can turn out to be

negative [8]. Numerical calculations have shown that for the D-entropy of systems moving in an

inhomogeneous force field, the minimum number N1 of the number of MPs in the system is exist,

for which the change in the D-entropy can only be positive. In addition, the second number N2 for

the number of MPs in the system is exist also, after which the D-entropy ceases to change with

increasing number of MP, i.e., goes to the asymptotic. This means that for such systems the concept

of Clausius entropy is valid. Consequently, D-entropy allows us to determine the applications of

thermodynamics based on the laws of classical mechanics [9].

Using the mechanics of SP, one can modify the expression for the Boltzmann entropy, which is

determined through the distribution function of the system pf .

The Boltzmann entropy looks like this [1]:

lnB

p pS f f dpdq . (7)

Differentiating the entropy with respect to time, we obtain:

(1 ln )B

p

p

dfdSf dpdq

dt dt . (8)

According to the canonical Liouville equation: / 0pdf dt . Hence / 0BdS dt , which

contradicts the second law of thermodynamics. In the framework of the probability mechanism of

irreversibility, this contradiction is removed by coarsening of the phase space [2]. To do this, we

introduce a coarsened distribution function, defined as follows: ( ) /pF f dГ Г , where Г - is the

region of coarsening of the phase space. For F the expression (8) is not zero. However, such a

definition has a drawback. It is connected with non-certainty Г . Moreover, the nature of such

averaging of the phase space is not known.

Let us show that in mechanics SP the BS is different from zero without coarsening of the phase

space [2]. According to the extended Liouville equation [12], which was obtained in the frame of

the mechanics of SP, we have:

1(1 ln ) ( ) 0

pBT k

p p kk

FdSf f dpdq

dt p

(9)

That is, the Boltzmann entropy follows from the mechanics of SP. Equation (9) corresponds to

the physical meaning of entropy and the second law of thermodynamics. It is not equal to zero

because for NS the value 1

0p

T k

kk

F

p

[12].

The generality of the D-entropy is determined by the fact that the change in the entropy of the

body is determined by integrating the dynamical parameters his elements. The rule of this

integrating is follow from the laws of classical mechanics.

Conclusion

The justification of the laws of thermodynamics within the framework of fundamental laws of

physics became possible only thanks to the found mechanism of irreversibility. The explanation of

this mechanism was obtained in the mechanics of the SP. In the mechanics of the SP, an

equilibrium system is taken as a model of a body from a sufficiently large number of potentially


.

interacting MPs in the form of the equilibrium system, as well as thermodynamics is built on the

principle of duality of energy, which follows from the PDS. Thus, the substantiation of

thermodynamics in the frame of the laws of the classical mechanics became possible because of

taking into account the structure of the bodies. Thanks to this, we can show that thermodynamics is

a direct consequence of the fundamental laws that lie in the foundations of classical mechanics. This

is the law of inertia, Galileo's principle; Newton’s second and third laws.

According to the mechanics of SP, the second law of thermodynamics is due to the

transformation of the energy of the body's motion into its internal energy. Such absorption takes

place when the bodies move in inhomogeneous fields of external forces. It allowed us to propose in

the mechanics of SP the definition of D-entropy. The D-entropy can be used to modification and

justification of the Boltzmann entropy. This modification is based only on the fundamental laws of

physics, the PDS principle, and following from the generalized Liouville equation. This eliminates

the need to use the hypothesis of coarsening phase space. Previously, without this hypothesis, it was

impossible to explain of this form of the Boltzmann's entropy.

The mechanics of SP can also be useful in the development of thermodynamics itself. For

example, it allows us to evaluate the role of the inhomogeneity of the external force field in the

thermodynamic description of processes. This is also necessary for the development of a

nonequilibrium thermodynamics.

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8 Somsikov V.M. Thermodynamics and classical mechanics. Journal of physics: Conference series.

2005, Issue 23, pp.7 – 16.

9 Somsikov V., Mokhnatkin A. Non-Linear Forces and Irreversibility Problem in Classical Mechanics,

Journal of Modern Physics, 2014, Vol. 5, No.1, pp. 17 – 22.

11 Somsikov V. M., Andreev A.B. On criteria of transition to thermodynamic description of system

dynamics. Russian Physics Journal. 2016, Vol. 58, Issue 11, pp.1515 – 1526.

12 Somsikov V. M. The equilibration of an hard–disks system. International Journal of Bifurcation

and Chaos. 2004, Vol. 14, No. 11, pp. 4027 – 4033.

Article accepted for publication 11.10.2017


UDC 621.762; 536.75

PHYSICAL AND CHEMICAL ANALYSIS OF NONEQUILIBRIUM PROCESSES OF

SYNTHESIS OF NANOSTRUCTURED CONSTRUCTION MATERIALS AND COATINGS

Kheyfetz M.L.1, Vityaz P.A.2, Kolmakov A.G.3, Klimenko S.A.4, Senyut V.T.5

1 «Center» SSPA, National Academy of Sciences of Belarus, Minsk, Belarus, Minsk, Belarus, [email protected]

2 Presidium of the National Academy of Sciences of Belarus, Minsk, Belarus, [email protected] 3 A.A. Baykov Institute of Metallurgy and Materials Science, Russian Academy of Sciences,

Moscow, Russia, [email protected] 4 V.N. Bakul Institute for Superhard Materials, NAS of Ukraine, Kiev, Ukraine, [email protected]

5 Joint Institute of Mechanical Engineering of NAS of Belarus, Minsk, Belarus, [email protected]

The paper testifies that for non-equilibrium processes of synthesis of materials and coatings at

different levels, it is reasonable to extend the basic principles of physicochemical analysis. The

principle of continuity should be complemented by considering the dissipation of energy when

structures and phases are formed. The principles of correspondence and compatibility should be

extended on the basis of fractal representations of geometric patterns and the study of possible ways of

the system evolution. The principles of transformation of fractals under the synthesis of materials

determine the advisability of multifractal parametrization for determining the mechanisms of formation

of nanostructures in multicomponent materials and coatings.

Keywords: nanostructured constructional materials, nonequilibrium process, fractal dimension, fractal parametrization, percolation, multifractal analysis.

Introduction

The synthesis of nanostructured construction materials and coatings implies the maximum use

of technological opportunities for structure control and, as a result, of a complex of structurally

dependent properties and optimization of the operational parameters of alloy quality [1]. Therefore,

the creation and study of the physicochemical bases for controlling the properties of such materials

and coatings during the synthesis process is of great importance at the stage of implementation of

the developed technologies into industrial production [2-4]. Because of the nonequilibrium of high-

speed processes of synthesis of nanostructured materials and coatings, their state diagrams are

metastable [5]. The analysis of state diagrams is complicated by the fact that the processes run

during short time period, in a very limited extent, under high pressure and temperature gradients,

and are accompanied by active impurities and modifiers [6]. As a consequence, in the state

diagrams it is difficult to determine not only the positions of points and lines describing phase

transitions, but also their number, which increases as a result of the formation of intermediate

phases or transition structures.

The aim of the work is to consider basic principles of the analysis of physical and chemical

diagrams for studying nonequilibrium processes of formation of structures and phases of

nanostructured materials and coatings at macro-, meso-, micro- and nanostructured levels as well as

description of the processes of formation of surfaces separating structures, phases and layers of

obtained products with complex micro-, meso-, and macroreliefs.







.

1. Thermodynamics of nonequilibrium processes.

For the analysis of a closed, equilibrium physicochemical system, the Gibbs phase equation is

intended. At the same time, it is also applicable for an open system, when external flows of energy

and matter are dissipated by dissipative structures. The dissipation function and the entropy

production at absolute temperature T:

= T

= T d/d,

by virtue of the second law of thermodynamics, they increase (0, 0) for time.

Under closed conditions, in the process of evolution with d 0, the system moves towards an

equilibrium state, in which = max, d = 0; in this case, the entropy production does not increase

d 0. In an open system, the evolution condition is preserved d* 0, and the equilibrium

condition assumes = min, d = 0; with the derivative with respect to time: d/d 0.

According to the Prigogine-Glensdorff fundamental theorem, with time evolution to a

stationary state, arbitrary systems with time-invariant boundary conditions satisfy: d0 – the

evolution condition; d = 0 – stationarity condition; 0 – the stability condition.

As a result, the Gibbs equation with restrictions with respect to the production of entropy,

according to the Prigogine-Glensdorff theorem, allows us to consider open nonequilibrium systems.

2. Fractal dimension of a dissipative system.

Due to the sensitive dependence on the initial conditions (SDIC), the state of the

physicochemical system can be rationally represented as an attractor. The SDIC requires the

dimension of an attractor satisfying the inequality for the number of degrees of freedom, C 2. At

the same time, in order to have an SDIC, a three-dimensional flow in the phase space should

provide C 3, since in the case of a dissipative system volumes in the phase space decrease in the

course of time. An attractor that can represent a chaotic regime should be so that the inequality

2C3 holds. The attractors satisfying this inequality have a non-integer fractal dimension.

Thus, it is fair to say that a dissipative dynamical system can become chaotic if the dimension

of the phase space is greater than two. As a result, in order to avoid unpredictability of the mode of

behavior of deterministic energy and matter flows during their dissipation, the system should be

provided with less than three degrees of freedom.

3. Fractal parameterization and percolation

The description of structures in the synthesis of structural materials and coatings until recently

has been based on their representation by geometric objects with integer dimensions. Justified in a

number of cases, such approaches are insufficient to describe systems with a complex and

heterogeneous structure, such as nanoprocesses and nanomaterials.

One of the promising ways of quantitative description of the structures of materials and their

surfaces is parameterization, based on the use of fractal theory. Fractals are used to generate objects

of a quasi-periodic character, and their use allows modeling irregular in time and space processes or

those of chaotic character. The theory of fractals reflects well the specific structure of clusters and is

promising for describing the properties of highly heterogeneous materials.

In its initial formulation, it is similar to the theory of percolation, designed to describe the

behavior of systems near topological phase transitions. Typically, a percolation model is considered

for a lattice system in which nodes or bonds are selected with a probability of x. At small x, the

separated nodes are mostly isolated, but with their increasing concentration, there appear clusters


i.e. groups of connected separated particles. With further growing x, the aggregation become

avalanche-like and occurs simultaneously according to several schemes:

particle – particle, particle – cluster, and cluster – cluster.

The most important characteristic of a percolation system is the percolation threshold, passing

through which the quantity transforms into quality; and in a system of selected nodes the

connectivity caused by the appearance of a percolation hypercluster becomes global.

4. Multifractal analysis of structures

Self-similar dissipative structures cannot be easily analyzed on the basis of the study of

geometric self-similarity alone using the value of a fractal dimension. All structures are considered

as potentially multifractal with some degree of adequacy of the application of the multifractal

description. The basis of the multifractal approach to the quantitative description of structures is the

construction, using one way or another, of a measure of the set approximating the structure under

study. Dividing the Euclidean space covering the structure under study into units, each unit can be

assigned its own measure (weight) according to the feature of the object (mass fraction, area,

energy, etc.).

According to theoretical and experimental studies, for quantitative parameterization it is

expedient to use such multifractal characteristics as generalized entropies (dimensions) of Renyi Dq

and effective quantitative characteristics of homogeneity fq and ordering q. Based on the change

in these characteristics it is possible to obtain additional information on the rates of the processes of

structure formation, the change in the mechanisms of formation of structures, etc.

5. Transformation of fractals on the interfaces

The analysis of fractal dimensions at a change in the base and increase in its complexity, made

it possible to form basic principles of transformation of fractals, their percolation and degeneration

in the formation of interfaces of structures, phases and layers of a product.

From the structural-energy standpoint, an expedient sequence of stages in the development of

interfaces of structures, phases and layers is determined: the growth of surface fractal structures; an

increase in the number of elements of the fractal basis; complication of fractal meanders;

percolation of layers at the interface; degeneration of fractals. In this case, the change in the

mechanisms of transformation of interfaces in the material due to the complication of fractals,

through their percolation to degeneracy, as a result of multiscale aggregation, at all stages is

accompanied by both fractal growth and an increase in the number of basic elements, and by the

possible complication of fractal meanders.

Conclusion

To study the nonequilibrium processes of synthesis and application of materials and surfaces of

a product at macro-, meso-, micro- and nanostructured levels, it is advisable to extend the basic

principles of physicochemical analysis:

continuity – by considering energy dissipation in the formation of structures and phases;

correspondence – by fractal representations of geometrical images;

compatibility – by studying possible ways of evolution of the system.

The development of the principles of physical and chemical analysis makes it possible to

analyze quantitatively the transient processes and structures described by non-integer values of the

D – degrees of freedom of the system and the multifractal parameters of the F– forming phases.


.

ACKNOWLEDGEMENTS

Работа выполнена при финансовой поддержке Белорусского республиканского и Российского фондов фундаментальных исследований (код проекта Т16Р-176).

The work was supported by the Belarusian Republican and Russian Foundations of Basic Research (project code T16R-176).

REFERENCES

1 Vityaz P.A., Ilyushchenko A.F., Kheifets M.L., Chizhik S.A., Solntsev K.A., Kolmakov A.G.,

Alymov M.I., Barinov S.M. Technologies of construction nanostructured materials and coatings. Minsk,

Belarusian Science, 2011, 283 pp.

2 Vityaz P.A., Zhornik V.I., Kukareko V.A., Komarov A.I., Senyut V.T. Modification of materials and

coatings with nanoscale diamond-containing additives. Minsk, Bel. Sc., 2011, 522 p.

3 Alekseeva Yu.S., Kobeleva L.I., Kolmakov A.G. et al. Preparation of gradient composite materials

by the method of centrifugal casting. Mechanical engineer. 2016, No. 1, pp. 35-38.

4 Heifets M.L. Designing the processes of combined processing. Moscow, Mechanical Engineering,

2005, 272 р.

5 Heifets, M.L. Synergetic analysis of the structure formation in metals under thermal, deformation

and combined effects. Reports of NAS of Belarus. 2014, Vol. 58, No. 3, pp.106-111.

6 Anosov, V.Ya., Ozerova M.I., Fialkov Yu.Ya. Fundamentals of physical and chemical analysis.

Moscow, Science, 1976, 504 p.



UDC 537.86; 538.956; 517.912; 517.38

TOTAL HARMONIC DISTORSIONS IN AN OSCILLATORY CIRCUIT

WITH A FERROELECTRIC CAPACITOR WITH NEGATIVE

CAPACITANCE

Kostromina O.S1., Potapov A.A.², Rakut I.V.¹, Rassadin A.E.³

¹Lobachevsky State University of Nizhny Novgorod, Nizhny Novgorod, Russia, [email protected]

²Kotel’nikov Institute of Radio Engineering and Electronics of RAS, Moscow, Russia, [email protected]

³Scientific and Technical Society of Radioengineering, Electronics and Communication

named after A.S. Popov, Nizhny Novgorod, Russia, [email protected]

An oscillating circuit including as a capacitor a two-layer ferroelectric structure exhibiting negative

capacitance is considered. It is shown that the charge of such capacitor is described by the Duffing

equation with a homoclinic figure of “eight”. The dependence of the nonlinear distortion coefficient with

respect to the voltage across the two-layer structure on the electromagnetic energy stored in the circuit is

calculated. The asymptotics of the coefficient near the homoclinic figure of eight is determined. The

orders of the physical quantities in the circuit are estimated.

Keywords: integrated ferroelectrics, Landau’s theory of second-order phase transition, Jacobi functions, elliptic integrals, Fourier series, Parseval equation.

Introduction

Since the end of the last century, intensive researches within the framework of a new

interdisciplinary scientific field have been globally carried out. This research area combines active

dielectric materials with microelectronic production technologies. The field, called "integrated

ferroelectrics", makes it possible to create a new generation of the elemental base of modern radio

electronics, based on nonlinear effects in such compounds [1]. We should especially note that the

market for devices based on such elements is not determined by records in achieving minimum

topological standards due to the level of development of lithographic methods, but by the totality of

our knowledge in the formation of a ferroelectric module [1].

A new drive in the development of integrated ferroelectrics is the discovery of two-layer

ferroelectric systems exhibiting negative capacitance [2, 3] at room temperature. We will call such

systems with negative capacitance NC capacitors. The voltage across the NC capacitor is related to

q charge at its plates by the expression:

3qqU , (1)

which follows from the theory of ferro electricity developed by V.L. Ginzburg in [4] within the

framework of Landau’s theory of second-order phase transitions.

The parameters and , incorporated in the formula (1), are considered positive and depend

both on the properties of the materials forming the ferroelectric pair and ensuring the

thermodynamic stability of the negative capacitance effect, and on the geometry of the NC

capacitor [2, 3]. For the NC capacitor obtained in the experiments described in [2], 11010~ ÊëÂ and 329105,0~ ÊëÂ .

This article continues started in [5] analysis of the processes of NC capacitors functioning in

radio engineering generators of various types. Namely, the main element of such generators that is

an oscillating circuit with a NC capacitor is described here.




Modeling of the Nonlinear Physical-Technical Processes. 15

.

1. The solution of the equation of motion for an oscillating circuit with a NC capacitor and the coefficient of nonlinear distortion for the first harmonic

The electric network of the oscillating circuit with a NC capacitor is shown in Fig. 1. Applying

the second Kirchhoff law to it and using the formula (1), we obtain an ordinary differential equation

for q charge of the NC-capacitor:

03

2

2

qqdt

qdL , (2)

where L is the inductance value of the circuit.

Fig.1. An oscillating circuit with a NC capacitor

Equation (2) is the Duffing equation with a homoclinic eight [6]. We make it dimensionless by

introducing new variables:

tL

, qx

(3)

as well as dimensionless energy in the circuit:

2

Hh , (4)

where 422

40

20

20 qqIL

H

is the total energy in the circuit, which is preserved in

consequence of equation (2), 0q is the charge at the NC capacitor and 0I is the current in terms of

the inductance at the initial instant of time.

The typical scale of energy in the circuit is 1~2 nJ. In variables (3), the equation (2) is

written as follows:

03 xxx , (5)

where the point above the dimensionless charge x means its differentiation with respect to the

dimensionless time .

The solutions of the Duffing equation are expressed in terms of Jacobi elliptic functions [6],

namely, in case that 041 h the solution of equation (5) is [6]:

1

1

1 ,)(2

)( kT

kdnAx

, (6)

where hhA 411)( , ))(11(2)( 21 hAhk , )())((22)( 11 hAhkhT is the

dimensionless period of oscillations of a dimensionless charge at negative energy, and in the case

that 0h the solution of equation (5) is [6]:


2

2

2 ,)(4

)( kT

kcnAx

, (7)

where )(1)( 12 hkhk , 1)())((4)( 222 hAhkhT is the dimensionless period of

oscillations of the dimensionless charge at positive energy. In both formulas (6) and (7) the starting

point is chosen so that at that moment the current in the circuit is zero; and )(k means a complete

elliptic integral of the first kind [7]:

1

0222 )1()1(

)(wkw

dwk . (8)

Further, the dimensionless voltage at the NC capacitor is:

)()()( 3 xxu . (9)

The graphs of dependence on the dimensionless voltage time (9) at the NC capacitor under

negative and positive energy, constructed using formulas (6) and (7) are shown in Fig. 2. These

graphs show that the voltage at the NC-capacitor is essentially anharmonic.

Fig. 2. Time dependence of the dimensionless voltage at the NC capacitor:

on the left for h= - 0.05, on the right for h=1.2

In order that the circuit in Fig. 1 could be used in radio engineering, we should define the

anharmonicity of the voltage quantitatively. The generally accepted parameter for estimating the

anharmonicity of oscillations is the coefficient of nonlinear distortions (CND) with respect to the

first harmonic [8]:

2

2

1

)()(

1)(

n

nu huhu

hK , (10)

where )(hun ( Nn ) are the amplitudes of Fourier harmonics of the dimensionless voltage (9).

2. Fourier series for voltage at the NC capacitor

In consequence of equation (5) )()( xu , therefore, to determine the quantities )(hun , first

we expand the solutions of (6) and (7) in Fourier series. The application of the theory of Jacobi

elliptic functions [7] gives us for 041 h :


.

)(

2cos)()(),(

11

0hT

nhxhxhx

n

n

, (11)

where

))((2

)()(

10

hk

hAhx

,

))](([

)(2)(

1

0

hknch

hxhxn

, (12)

and for 0h :

)(

)12(2cos)(),(

21hT

nhxhx

n

n

, (13)

where

))](([

]2))((exp[

))(()(

)()(

2

2

22 hknch

hk

hkhk

hAhxn

. (14)

In the expressions (12) and (14) the parameter depends on the k modulus of elliptic

functions as follows: )()1()( 2 kkk

Fig. 3. Spectral components of the dimensionless voltage at the NC capacitor:

on the left for h=-0.05, on the right for h=1.2

The Fourier series for the stress (9) is obtained by twice differentiating with respect to

expansion time (11) and (13), in particular for 041 h :

)(

2cos)(),(

11hT

nhuhu

n

n

, (15)

where

)()(

2)(

2

1

hxhT

nhu nn

, (16)

and )(hxn are the Fourier coefficients (12) for the charge.

Similarly for 0h :


)(

)12(2cos)(),(

21hT

nhuhu

n

n

, (17)

where

)()(

)12(2)(

2

2

hxhT

nhu nn

, (18)

and )(hxn are Fourier coefficients (14) for the charge.

The graphs of the spectral components of the dimensionless voltage (9) at the NC capacitor

under negative and positive energy, constructed using formulas (16) and (18), for the same energy

values as in Fig. 2 are shown in Fig. 3.

Since for any of the expansions (15) or (17) Parseval's equality is valid:

1

2

0

2 )(),(2

n

n

T

hudhuT

, (19)

then we can rewrite the expression (10) for CND as follows:

12)(21

2

u

uhKu , (20)

where the bar over the letter indicates the operation of averaging with respect to the oscillation

period T :

duT

u

T

0

22 1. (21)

The average value (21) can easily be calculated using the expression (9):

6422 2 xxxu . (22)

Thus, the calculation of the CND was reduced to the determination of the average values lx 2

( 3,2,1l ) of the degrees of the dimensionless charge, and formulas (16) and (18) were simply

necessary for determining the amplitude of the first harmonic )(1 hu .

3. Calculation of average values over a period for even degrees of charge

Using formula (6), for the case that 041 h we find:

dkT

kdnA

Tx l

T

ll

11

12

0

2

1

2 ,)(21

1

, 3,2,1l . (23)

On inserting

1

1

1 ,)(2

kT

ksnw

the averages (23) reduce to the following integrals:

1

022

12

221

1

22

)1()1(

)1(

)( wkw

dwwk

k

Ax

lll , 3,2,1l . (24)


.

In their turn, the integrals in formula (24) are represented by linear combinations of elliptic

integrals:

1

0222

2

)1()1()(

wkw

dwwkI

l

l . (25)

In case that 2l these integrals follow the recurrence relations [9]:

0)32()1()22()12( 2122 lll IlIklIkl . (26)

Since the initial conditions for the difference equation (26) are known: )()(0 kkI ,

21 )]()([)( kkkkI , where )(k denotes the complete elliptic integral of the second kind [7]:

dww

wkk

1

0

2

22

1

1)( , (27)

Then

4

22

23

)()1(2)()2()(

k

kkkkkI

,

6

4242

315

)()878()()438()(

k

kkkkkkkI

, (28)

and, using the formulas (24)-(28), we find the required average values lx 2 :

)(

)(

1

122

k

kAx

,

)(

)()2(21

3 1

121

21

44

k

kkk

Ax ,

)(

)()82323()32(4

15 1

141

21

41

21

66

k

kkkkk

Ax . (29)

Finally, combining formulas (16), (22) and (29), we calculate the CND (20) for the

dimensionless energy lying in the interval 041 h .

The situation when the dimensionless energy 0h is considered in complete analogy. Using

the formula (7), for average values of even powers of the dimensionless charge, we obtain:

dkT

kcnA

Tx l

T

ll

22

22

0

2

2

2 ,)(41

2

, 3,2,1l . (30)

On inserting

2

2

2 ,)(4

kT

ksnw

, the averages (30) reduce to the following integrals:

1

022

22

2

2

22

)1()1(

)1(

)( wkw

dww

k

Ax

lll , 3,2,1l , (31)

and are equals:


)(

)(1

2

2222

2

22

k

kk

k

Ax ,

)(

)()12(2352

3 2

222

42

224

2

44

k

kkkk

k

Ax ,

)(

)()82323(8273415

15 2

222

42

22

42

626

2

66

k

kkkkkk

k

Ax . (32)

CND (20) for dimensionless energy 0h is obtained by combining formulas (18), (22) and

(32).

4. Graph of the nonlinear distortion coefficient and its asymptotics near the homoclinic eight

The final expression for CND is rather cumbersome; therefore, in Figure 4 the CND graph is

presented.

Fig. 4. The coefficient of nonlinear distortion depending on the energy h

Fig. 4 shows that 0)41( uK . This is natural, since the Duffing equation (5), linearized near

the equilibrium state 1x , corresponding to the value 41h , reduces to the harmonic oscillator

equation, whose solution, as it is well known, does not incorporate higher harmonics.

For large values of energy 1)( hKu , that is, for 1h , the squared amplitude of the first

harmonic of the voltage (17) at the NC capacitor is approximately equal to the sum of the squared

amplitudes of higher harmonics.

The nature of the CND inversion to infinity as the phase trajectory of Equation (5) approaches

the homoclinic eight corresponding to the value 0h , can be easily determined from the following

considerations: in case that 0h the oscillation period )(hT [6]. This means that when

0h the squared voltage (9) at the NC capacitor can be calculated with respect to the charge

chx 2)( at the homoclinic loop. In formula (21) the integration can be extended to infinity

and the figure of one in expression (20) can be neglected.

Thus, we get that near the zero energy the CND is:

10,16

ln15

7

2

1

10,||

16ln

30

7

4

1

)(25

3

25

3

hh

hh

hKu

. (33)


.

Finally, since in accordance with the second of formulas (3) the dimensional voltage (1) at the

NC capacitor is )()(21

23

utU , then the value (10) (or (20)) is the CND for the dimensional

voltage (1) as well and it can be measured by existing network analyzers. The characteristic

quantity of the dimensional voltage in the circuit Â5~2123 .

Conclusion In the paper, using the technique of calculating average values over oscillation period with

respect to even powers of the solution of the Duffing equation (5), the authors investigated the

dependence of the CND in terms of the voltage in the oscillating circuit with the NC capacitor on

the energy stored in the circuit. It is necessary to know the average values (25) not only for

analyzing the dependence of CND (20) on dimensionless energy h . Using the formulas (29) and

(32), it is possible to determine other averages, for example, the average value of the electric energy

in the NC capacitor, and the CND with respect to current, etc. By the developed above method for

determining the averages over a period, the CND with respect to the voltage and current in

oscillatory circuits with other nonlinear elements, such as a single-layer ferroelectric capacitor with

an operating temperature above its Curie temperature, the blocked p-n junction of a semiconductor

diode etc. can be calculated.

REFERENCES

1 Vorotilov K.A., Mukhortov V.M., Sigov A.S. Integrated ferroelectric devices. Ed. by A.S. Sigov.

Moscow, Energoatomizdat, 2011, 174 p.

2 Khan A. I. et al. Experimental evidence of ferroelectric negative capacitance in nanoscale

heterostructures. Appl. Phys. Lett., 2011, Vol. 99, pp. 113501 – 1 – 3.

3 Appleby D. J. R. et al. Experimental observation of negative capacitance in ferroelectrics at room

temperature. Nano Lett., 2014, Vol. 14, pp. 3864 – 3868.

4 Ginzburg V.L. On dielectric properties of ferroelectrics and barium titanate. Journal of Experimental

and Technical Physics, 1945, Vol. 12, No. 12, pp. 739-750.

5 Kostromina O. S., Rakut I. V., Rassadin A. E. On the possibility of experimental observation of

phase portrait of Duffing-van der Pol equation with the “homoclinic figure-eight”. Proceedings of the

Int.Conf. “Shilnikov WorkShop-2016”, dedicated to the memory of L.P. Shilnikov, 2016, pp. 10 – 11.

6 Morozov A.D. Resonances, cycles and chaos in quasi-conservative systems. Moscow- Izhevsk,

RHD, 2005, 420 p.

7 Akhiezer N.I. Elements of the theory of elliptic functions. Moscow, Science, 1970, 304 p.

8 Potemkin V.V. Radiophysics. Moscow, MSU Publishing House, 1988. 264 p.

9 Fikhtengolts G.M. The course of differential and integral calculus. Vol.2. Moscow, Nauka, 1966,

800 p.

10 Kostromina O.S., Potapov A.A., Rakut I.V., Rassadin A.E. The coefficient of nonlinear distortion on

account of voltage in an oscillating circuit with a ferroelectric capacitor with negative capacitance.

Proceedings of the 10th

Int. Scientific Conf. «Chaos and Structures in Nonlinear Systems. Theory and

Experiment», devoted to the 75th anniversary of Prof. Z. Zhanabaev. Almaty, al-Farabi Kazakh National

University, 2017. pp. 315 – 320.

Article accepted for publication 15.09. 2017


UDK 537.86/87:530.182

PATTERN LOBES AND BEAM WIDTHS OF A NOVEL FRACTAL ANTENNA

Karibayev B.A., Zhanabaev Z.Zh., Temirbayev A.A., Imanbayeva A.K., Namazbayev T.A.

IETP, al Farabi Kazakh National University, Almaty, Kazakhstan, [email protected]

Important element of any transceiving wireless devices are antennas, form of which influences on the

quality of transmission and reception of information. These systems require multirange, broadband antennas

that are small in size. In this paper experimental results on the determination of the radiation pattern of a

novel small-size fractal antenna of based on an anisotropic curve are described. The fractal structures on the

basis of which the antennas are built have self-similarity properties and are characterized by scaling effects.

All this provides unique in comparison with standard types of antennas characteristics of uniformity of the

radiation pattern over a wide range of frequencies while minimizing (5-10 times) the linear dimensions of

the antennas, which is especially important for long-distance communication bands. The antenna beamwidth

is the angular width expressed in degrees which is measured on the major lobe of the radiation pattern of an

antenna. We present the experimental results for determining the width of the prototype pattern of the

anisotropic fractal antenna. We used the software and hardware complex that we created. An anisotropic

fractal antenna was used as the radiating antenna.

Keywords: Radiation pattern, fractal, antenna, anisotropic curve, software, LabVIEW, experiment.

Introduction

Fractal antennas are available in multiband and broadband configurations [1-3]. This allows

them to work effectively with all existing and future wireless standards. Fractal antennas are

universal points of view of multifrequency, and have excellent amplification. They are small

enough and easily get into almost any wireless device on the market. The available broadband

properties of fractal antennas are also optimal from the point of view of information protection. The

theory of fractal antennas is at the stage of formation at present days. Researchers experimentally,

by trial and error, try to apply known geometric fractals to antenna designs. We use a new fractal

curve, called the anisotropic fractal [4] in our work. This fractal structure has several advantages

over classical fractal curves. The properties of the antenna based on an anisotropic curve are

described in detail in our articles [5-6]. The electrodynamic characteristics of the anisotropic

antenna we were studied using the High Frequency System Simulator software (Ansoft HFSS).Here

we present the experimental results on the determination of the width of the anisotropic antenna

pattern.

1. Antenna pattern

Any antenna has a property of concentration (focusing) of the energy of electromagnetic waves

emitted by it in a certain area of space. Special characteristics and parameters of the antenna are

used to describe its directed properties. Patterns of the field intensity and the power flux density of

the transmitting antenna are related to the characteristics of the antenna. The width of the radiation

pattern, the level of the side lobes of the diagram, the directivity factor, the efficiency of the antenna

are related to the parameters of the antenna. The concept of directivity gives a special parameter the

amplitude characteristic of the directivity. It is defined as the dependence of the amplitude of the

intensity of the antenna field emitted by the antenna (or a quantity proportional to it) from the

direction in space with an unchanged distance to the observation point M (Fig.1). The direction is



.

given by the meridional (θ) and azimuthal () angles of the spherical coordinate system. We

obtained the directivity patterns of the antennas in question with a step of 100 MHz in the frequency

range from 0.1 GHz to 2.7 GHz. The results are given in the paper [6]. The results of our work are

also widely used in reading special courses [7] for students of the Department of Physics and

Technology Al Farabi Kazakh National University.

Any diagram in space is a closed surface, the distances to all points of which from the origin of

the chosen coordinate system are proportional to the values F(θ, φ). F(θ, φ)is the function describes

the amplitude response characteristic. The image of the spatial pattern of the antenna is difficult on

the plane in both spherical and rectangular coordinate systems in practice, because some parts of the

spatial pattern shade each other. Therefore, the sections of the volume diagram are represented by

two mutually perpendicular planes: vertical (for which φ = const) and horizontal (for which θ = π/2)

(Fig. 2). The pattern of real antennas has many lobe character. The width of the main lobe

determines the degree of concentration of the emitted electromagnetic energy. The width is the

angle between the two directions within the main lobe, in which the amplitude of the

electromagnetic field strength is a level of 0.707 of the maximum value. The width of the diagram

at the half-power level is 2𝜃0.5 and the zero-radiation level is 2𝜃0 usually.

Fig.1. Graphical representation od the antenna

pattern in a spherical coordinate system.

Fig.2. Cross-sectional area of the antenna pattern.

The value 2𝜃0.5 will correspond to the angle between the directions, where 𝐹2(𝜃) =(0.707)

2=0.5

for a power directivity pattern. The value 2𝜃0 corresponds to the angle between two directions of

the radiation pattern, at the boundaries of which the field strength drops to zero values.

2. Experimental results and discuss

We created a software-hardware complex. We took into account all the necessary requirements

for the creation of such complexes [8-9]. The hardware and software complex consists of a high-

frequency generator NI PXIe 5652, fractal antennas of various types used as a transmitting antenna,

a horn antenna as a receiving antenna; the Agilent N9340b spectrum analyzer, the interface

implemented in the LabVIEW software. Here we give only the experimental results for determining

the width of the directional pattern of the experimental sample of an anisotropic fractal antenna. The

anisotropic fractal antenna is taken as a radiating antenna. The antenna pattern was displayed in a

specially developed interface in the LabVIEW software. The signal was fed from the NI PXIe

generator with a frequency of 2.8 GHz. The transmitting antenna was rotated automatically at a 5-

degree step using a rotary system based on the Atmega microcontroller. Figure 3 shows the

installation.


Fig.3. Block scheme of the experimental setup.

The program sheet, which is embedded in the controller, is shown in Figure 4.The stationary

horn antenna after reception of radio waves transmits via a matched feeder (50 Ω) to the spectrum

analyzer. The radiation pattern is displayed in the interface windows in the polar coordinate system.

Fig.4. Anisotropic antenna with rotary system and program code

The scheme of the developed interface is shown in Figure 5. It is a set of virtual instruments,

which makes it possible to obtain the directivity patterns of a horn antenna of a given frequency.

The module, located in the upper left corner of the block diagram, iterates through the processing of

data that enters the central module. Here, the parameters of the signal coming from the microwave

antenna are analyzed. By converting the signal spectrum in a given cycle, the received data is

delivered directly to the interface of the complex in real time. The module located on the right-hand

side of the circuit is responsible for displaying the data acquisition in the interface.


.

Fig.5. Block diagram of the interface of the hardware and software complex

Figure 6 shows the antenna pattern obtained experimentally. Here we can determine the width

of the main lobe. It is approximately 48-50 degrees in our case.

Fig.6. Antenna pattern and beam width of the main lobe

48°


There are slight distortions in the data obtained, but thanks to the high efficiency of the horn

antenna, it was possible to obtain a directivity diagram as close as possible to theoretical indices.

The radiation pattern of the fractal antennas differs by the polarity of the radiation, that is, the

direction of the radiation changes during the transition.

Conclusion

The antenna based on the anisotropic fractal is more directed and focused, and the degree of

concentration of the emitted electromagnetic energy is much larger than that of the selected other

models, this is evidenced by the antenna pattern.

Also, we show what dipole fractal antenna based on an anisotropic geometric fractal has a

multi-frequency property unlike standard half-wave vibrators and has better characteristics than

other fractal antennas [10].

Acknowledgment

This work has been supported by the Ministry of Education and Science of Kazakhstan. Grants No.3837/GF4.

REFERENCES

1 Ghatak R., Poddar D.R., Mishra R.K. A moment-method characterization of V-Koch fractal

dipole antennas. Int. J. Electron. Commun. (AEU). 2009, Vol. 63, pp. 279 –286.

2 Tank M.V., Amipara M.D. Design of Fractal Antenna for GSM Phone Applications.

International Journal of Engineering Research & Technology (IJERT). 2014, Vol. 3, Issue 3, pp. 430 – 433.

3 Altaf A., Yang Y., Lee K.-Y., Hwang K.C. Circularly Polarized Spidron Fractal Dielectric

Resonator Antenna. IEEE antennas and wireless propagation letters. 2015, Vol. 14, pp. 1806 – 1809.

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Technical science series. 1988, Vol.4 (15), pp. 57 - 60. [in Russian]

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Tleubayeva I.S. Investigation of planar fractal antennas. KazNU Bulletin. Physics series. 2016, Vol. 3 Issue

58, pp. 80 – 92. [in Russian]

6 Temirbayev A.A., Namazbayev T.A., Imanbayeva A.K., Markhabayev M.A., Kapurnova S.A.

Investigation of the electrodynamic properties of an anisotropic fractal antenna. Proceedings of the Intern.

scientific and technical. Conf. “Perspective Information Technologies (PIT 2016)”. Samara: Ed. Samara

Scientific Center of the Russian Academy of Sciences, 2016, pp. 953 – 957. [in Russian]

7 Imanbayeva А.К., Zhanabayev Z.Zh., Saymbetov A.K. Features of formation of the curriculum

on a specialty "Radio Engineering, Electronics and Telecommunications". Proceedings of the Intern. Conf.

ICERI 2016. Spain, 2016, pp. 3449 – 3454. doi: 10.21125/iceri.2016.1815

8 Zhukeshov А.M., Gabdullina A.T., Amrenova A.U. The vacuum system for technological unit

development and design. Journal of Physics Conference Series, USA: Iop publishing ltd. 2015, Vol.652

Issue 12062, pp. 1 – 5.

9 Zhukeshov А.М., Gabdullina A.T., Amrenova A.U., Moldabekov Zh., Fermakhan K.

Development of a Virtual Laboratory for Investigating the Interaction of Materials with plasma. J. Lecture

Notes in Computer Science, LNCS9254. 2015, pp. 475 – 481.

10 Zhanabaev Z.Zh., Karibayev B.A., Namazbayev T.A., Imanbayeva A.K., Temirbayev A.A.,

Ahtanov S.N. Fractal antenna with maximum capture power. Proceedings of the 6th Intern. Conference on

Telecommunications and Remote Sensing - ICTRS'17. Delft, Netherlans. 2017, pp. 17 – 21.


http://dx.doi.org/10.21125/iceri.2016.1815


.

UDC 538.9

COMPUTER MODELLING AND DESCRIPTION OF STABLE

MOLECULAR CLUSTER FORMATION DYNAMICS IN DISPERSION

MATRIX USING MULTIFRACTAL ANALYSIS

Karstina S.G.

Karaganda State University named after the academician E.A. Buketov, Karaganda, Kazakhstan

The paper presents the results of computer simulation of the processes of energy transfer of

electronic excitation and annihilation in dispersed molecular matrices. The dispersed molecular

matrices with different types of initial distribution of interacting molecules had been investigated.

Multifractal analysis of the distribution of interacting molecules in the matrix under study at various

time intervals of kinetic dependencies was done. It was shown the formation of stable molecular

structures in the transfer of electron excitation and annihilation energy leads to a change in the

generalized fractal dimensions, the order parameter, and the information entropy. The values of these

parameters are influenced by the temperature of the matrix, the initial distribution of interacting

molecules, the number of cluster nodes.

Keywords: heteroannihilation, electronic excitation, cluster, multifractal analysis, disperse matrix, orderliness, possibility interrelation, donor-acceptor pair, transfer of electronic excitation energy, fractal dimension, order parameter.

Introduction

Investigation of the influence of the structural organization of dispersed molecular matrices on

the nature of the photophysical processes taking place in them, and, first of all, the processes of

electron energy transfer, is a topical task of modern condensed-state physics. As it is known, in the

conditions of external influences in the exchange of the system with the environment, energy,

matter and information [1] in the dispersive matrices, spatial and / or time structures are formed.

The formation of molecular structures and interactions between them lead to a change in the

physicochemical properties of the matrix as a whole, and, accordingly, to a change in the dynamics

of the processes occurring in it and the dynamic properties of the final structures [2-5]. The changes

occurring in the structure of dispersed matrices as a result of the intermolecular interactions taking

place in it can be judged from the change in the kinetics of the luminescence. At the same time, an

important addition to the experimental results can be the results of computer simulation and

multifractal analysis, which allow obtaining numerical characteristics of the molecular structures

formed in the system.

1. Methodics of modelling

When studying the dynamics of the formation of molecular structures in dispersed matrices

during the transfer of electron excitation energy and annihilation, we used a surface model based on

a planar square lattice measuring 500*500, representing a set of nodes and bonds. Modeling of

annihilation was carried out in the temperature range of the matrix from 193K to 273K with the

probability of interaction of 100% corresponding to the instantaneous reaction in donor-acceptor

pairs with a size equal to one interstitial distance. The computational experiment was carried out at

different degrees of surface coverage by the donor (ζ1) and acceptor molecules (ζ2) (from ζ = ζ1 =

ζ2 = 0.4% to ζ = ζ1 = ζ2 = 0.8%), which allowed modeling to take into account the transfer

electron excitation energy from the dono subsystem to the annihilation event.


Investigation of the formation conditions of molecular structures was carried out at the initial

cluster, chaotic and multifractal distributions of donor molecules in the simulated matrix. The

concept of molecular connectivity in the theory of dynamic percolation [7, 8] is based on the model

of the cluster distribution of donor molecules over the surface [6]. When generating the cluster

distribution in the model proposed by us in accordance with the given degree of coverage of the

modeled surface, the number of randomly distributed disjoint connected clusters was specified. The

number of molecules in the cluster S (cluster size) changed from Smin = 1, which corresponded to

the single-particle distribution, up to Smax = 1000 - for the degree of coverage ζ = 0.4% and Smax =

2000 - for the coverage ratio ζ = 0.8% corresponding to the maximum possible number of

molecules in the cluster. The distribution of the acceptor molecules over the simulated surface for

all types of the initial distribution of the donor molecules was given randomly.

Multifractal parametrization of structural characteristics of the investigated molecular matrix

was carried out through discrete time intervals, determined by the number of iterations N [8]. The

physical meaning of the concept of iteration used in the work allows us to consider iteration as a

quantity proportional to time and to analyze the kinetic dependencies in conditional time units.

2. Results and discussion

The efficiency of intermolecular interaction processes in a dispersed molecular matrix depends

on the fractality of molecular clusters and their mutual arrangement, which is explained by the

"anomalousness", in comparison with euclide structures, of transport and annihilation processes [9-

12]. The formation of molecular structures leads to a change in the intermolecular distances, the

relative orientation and relative motion of the interacting molecules, and, consequently, to a change

in the probability of intermolecular interactions [13] and the development of several kinetic regimes

simultaneously [14]. The predominance of any of these regimes is determined by local

intermolecular interactions that discourage the system from spatial uniformity. Conversely, an

increase in the efficiency of transport processes with an increase in the temperature of the matrix

and an increase in the number of mixed pairs of interacting molecules with a decrease in cluster size

lead to a rapid destruction of fluctuations in the medium. As a result, the distribution of interacting

molecules in the matrix under study can be considered to be homogeneous, and, accordingly, the

kinetic dependences can be described on the basis of a simple formal-kinetic approach.

Using the method of multifractal analysis, the values of generalized Renyi fractal dimensions

Dq and the order parameter Δ characterizing the changes in the structural organization of the

molecular matrix and depending on the efficiency of intermolecular interactions taking place in the

system are calculated in the work. A detailed analysis of the obtained values has shown that the

transfer of the energy of electron excitation and hetero annihilation lead to a change in the

generalized fractal dimensions. Moreover, the ordering of the entire system is violated, as evidenced

by the differences in the left branches of the spectrum of the generalized fractal dimensions Dq (q

<0). The observed changes in the spectra of the generalized fractal dimensions in the transfer of the

electron excitation and hetero annihilation energy make it possible to infer the formation of local

molecular ordered structures (clusters) in matrices with initial multifractal and chaotic distributions,

within which the order is preserved, but in this case the ordering of the entire system is violated,

which is consistent with the literature data [15, 16].

It is established that for a cluster distribution of donor molecules, the generalized fractal

dimensions remain constant throughout the time interval under consideration. Consequently, while

the distribution of donor molecules retains a cluster character, the intermolecular interactions that

occur on the surface do not lead to a change in the fractal properties of the matrix, and, accordingly,

to a change in the parameters of inhomogeneity and ordering. For similar interactions in matrices

with a single-particle distribution of the donor molecules, the generalized fractal dimensions vary

linearly, and for chaotic distribution, they are graded according to a power law.


.

Similar regularities in the variation of generalized fractal dimensions are observed throughout

the temperature range under study, for all considered values of the degree of surface coverage. It

should be noted that the values of the generalized fractal dimensions depend on the number of

connected nodes forming the cluster, and the sharpest change in the generalized fractal dimensions

in intermolecular interactions is observed with the initial chaotic distribution of interacting

molecules. Thus, the results of multifractal analysis of the distribution of interacting molecules have

shown that the observed changes in the structural organization of the matrix as a result of the

transfer of electron excitation energy and its annihilation depend on the nature of the initial

distribution.

A similar conclusion follows also from an analysis of the values of the order parameter

calculated on different time intervals of the kinetic dependencies. It is established that with a

chaotic distribution of interacting molecules over the surface, the degree of ordering of the matrix is

smaller than for a matrix with multifractal and cluster distributions. In this case, while the topology

and dimensions of the clusters distributed over the surface formed by the donor molecules remain

constant, the order parameter does not change.

The destruction of molecular clusters as a result of the transfer of the electron excitation energy

through the donor subsystem and its annihilation is accompanied by a change in the order

parameter. The processes of formation and destruction of molecular clusters can occur at different

time intervals and depend on the nature of the initial distribution of interacting molecules. For

example, in the case of the initial multifractal distribution, the formation of molecular clusters as a

result of heteroannihilation is observed at a long-term region of kinetic dependences. Moreover, as

follows from the results of multifractal analysis, as the spatial separation of interacting molecules as

a result of the transfer of electron excitation energy and its annihilation, molecular clusters formed

on the surface uniformly fill the entire simulated surface. This process is accompanied by an

increase in the degree of order and the achievement of a certain constant value. The clusters formed

on the surface have characteristic dimensions. The fractal dimension of such clusters remains

constant, which allows us to consider them to be stable. The formation of stable fractal clusters

observed in the work is consistent with the literature data [6, 8]. The time of formation of stable

fractal clusters depends on the nature of the initial distribution of interacting molecules and the

features of the structural organization of the molecular matrix at different time intervals.

Thus, for matrices with different types of initial distribution of interacting molecules over the

surface, there are characteristic dependences of the change in the order parameter as a result of the

transfer of the electron excitation energy and its annihilation.

The destruction of clusters during heteroannihilation or the formation of a random set of

clusters of different sizes and topologies as a result of migration of the electron excitation energy

through the donor subsystem leads to a deviation from the dependences obtained on the basis of

formal-kinetic equations. This is confirmed by the obtained kinetic dependences for matrices with

initial chaotic and multifractal distribution of interacting molecules, for the description of which it

is necessary to use a fractal-kinetic approach that allows to take into account the topological

features of matrix-forming inhomogeneously distributed local structural elements.

Conclusion

Multifractal analysis of the structural organization of the investigated matrix and the obtained

values of the ordering parameters Δ and the information entropy Sinf showed that the order

parameter of the matrix Δ depends on the size of the molecular clusters formed on the surface as a

result of heteroannihilation and increases with the cluster size. Thus, multifractal analysis makes it

possible to establish the presence of correlations between the kinetic parameters characterizing the

change in the structural organization of the matrix as a result of intermolecular interactions and the

structural organization of the molecular matrix quantitatively described by the order parameter Δ.


The calculated values of the order parameter of matrices with different types of initial

distribution (the random distribution of donor molecules unconnected to clusters and the random

distribution of microclusters of a given size formed by donor molecules) at different matrix

temperatures allowed us to establish that for an initial non-cluster random distribution the degree of

ordering of the matrix is less than random distribution of clustered donor molecules. With

increasing cluster sizes and uniform filling of the simulated surface, the degree of ordering

increases. Regardless of the degree of surface coverage by interacting molecules, an increase in the

degree of order in the distribution of reagents leads to a decrease in the generalized fractal

dimensions of Dq and the information entropy of the system.

The conducted multifractal analysis of the distribution of interacting molecules in a dispersive

matrix at various time intervals of kinetic dependencies has shown that the transfer of electron

excitation energy and heteroannihilation lead to the formation of stable molecular structures in

disperse matrices. This is confirmed by the dependence of the change in generalized fractal

dimensions, characteristic for each type of initial distribution of interacting molecules, the ordering

of the whole system and the information entropy.

REFERENCES

1 Gmachowski L. Intrinsic viscosity of bead models for macromolecules and bioparticles. European Biophysics Journal. 2001, Vol. 30, No.6, pp. 453 – 456.

2 Lozovaya T.N., Potapov A.V., Saleckiy A.M. The processes of energy transfer of electronic excitation between single and multi-type dye molecules in aqueous systems. The role of water structure. Chem. phys. 2002, Vol. 21, No.6, pp. 3 – 7.

3 Karstina S.G., Baktybekov K.S., Baratova A.A. The effect of molecular cluster connectivity on the kinetics of electron excitation energy deactivation. Proceedings of the VI Intern. Scientific Conf. "Radiation-Thermal Effects and Processes in Inorganic Materials". Tomsk, 2008, pp.891 – 896. [in Russian]

4 Mosolov A.B. Kinetics of diffusion-controlled processes in a fractal medium. JETP. 1991, Vol. 99, Issue 1, pp. 295 – 299.

5 Berberan-Santos M.N., Bodunov E.N., Martinu Zh.M.G. Kinetics of Luminescence of Porous Media: The Effective Fractal Dimensionality and Penetration Depth of Chromophores. Optics and Spectroscopy. 1999, Vol. 87, No.1, pp.74 – 77.

6 Bagnich S.A. Migration of triplet excitations of complex molecules in disordered media and in systems with limited geometry. Physics of the solid. 2000, Vol. 42, Issue 10, pp. 1729 – 1756.

7 Karstina S.G., Baktybekov K.S., Vertyagina E.N. Analysis of the Luminescence Decay on the SiO 2 Surface at Different Temperatures within the Multifractal Formalism. University news. Physics. 2005, Vol. 48, No. 6, pp. 3 – 8. [in Russian]

8 Karstina S.G., Baktybekov K.S., Baratova A.A. Thermodynamic and kinetic conditions for the formation of stable fractal structures on the surface. The nonlinear world. 2007, No. 3(5), pp. 133 – 138.

9 Malinovsky V.K. Disordered solids: universal patterns in structure, dynamics and transport phenomena. Physics of the solid. 1999, Vol. 41, Issue 5, pp.805 – 808.

10 Zhdanova N.V., Deryabin M.I. Modeling of the kinetics of the attenuation of the phosphorescence of donor molecules of matrix-isolated donor-acceptor pairs. Physics of the solid. 2015, Vol.57, Issue 9, pp.1780 – 1783.

11 Chikalova-Luzina O.P., Aleshin A.N., Shcherbakov I.P. Peculiarities of energy transfer in nanocomposite films based on semiconductor polymer MEH-PPV and nanoparticles ZnO. Physics of the solid. 2015, Vol. 57, Issue 3, pp. 603 – 608.

12 Khomich V.Yu., Shmakov V.A. Mechanisms of direct laser nanostructuring of materials. Advances in Physical Sciences. 2015, Vol. 185, No. 5, pp. 489 – 499.

13 Novikov V.U., Kozlov G.V. Structure and properties of polymers in terms of the fractal approach. Advances in Chemistry. 2000, Vol. 69, Issue 6, pp. 572 – 599.

14 W o l f r a m S . Statistical mechanics of cellular automata. Rev. Mod. Phys. 1983, Vol.55, pp. 601 – 644.

15 Nashchekin A.V., Kolmakov A.G., Soshnikov I.P., Schmidt N.M., Loskutov A.V. Application of the concept of multifractals for characterizing the structural properties of composite C60 fullerene films doped with CdTe. JETP Letters. 2003, Vol.29, Issue 14, pp. 8 – 14.

16 Smirnov B.M. Energetic processes in macroscopic fractal structures. Advances in Physical Sciences. 1 9 9 1 , Vol. 1 6 1 , No.6 , p p . 1 7 1 – 2 0 0 .


Material sciences. Technologies for creating new materials. 31

.

UDC 337.311.322

THERMOELECTRICALLY CHARACTERISTICS OF ZNO: AL

FILMS OBTAINED BY THERMAL AND MAGNETRON SPUTTERING

Dikhanbayev K.K.1, Mussabek G.K.1, Sivakov V.A.2, Shabdan E.1, Bondarev A.I.1

1al-Farabi Kazakh National University, Almaty, Kazakhstan, [email protected] 2Leibniz Institute of Photonic Technology, Jena, Germany

In this paper, we consider the temperature dependences of the electrical characteristics of a

conducting and transparent ZnO: Al film obtained by two methods: thermal sputtering in vacuum and

magnetron ion-plasma sputtering. The temperature dependences of the resistivity, the concentration,

the mobility of the charge carriers, and the field dependence of the magnetic resistance were measured.

It is shown that the aluminum doping of a ZnO film by various sputtering processes leads to a change in

the transfer of charge carriers by defects in impurity atoms and the grain boundary, in addition, with

increasing impurity concentration, the resistivity of the film remained constant. Measurement by the

Seebeck effect showed that the magnetic resistance for all the samples under study is negative and

decreases with increasing temperature and an increase in the level of doping. Therefore, the ZnO: Al

film is electrically conductive. The absolute value of the magnetic resistance does not exceed 2.5%.

Thus, films obtained by magnetron sputtering can be used as a film as an antireflection and stable

coating for textured and silicon nanowires.

Keywords: Temperature dependences, magnetron sputtering, Seebeck effect, magnetic resistance, resistivity, concentration, mobility, Hall effect, impurity.

Introduction

As is known, a transparent conductive film based on zinc oxide ZnO, doped aluminum of

various concentrations is of great interest among researchers, because of the wide-gap

semiconductor material for the Schottky barrier in solar cells [1] and in light-emitting diodes [2].

Previous work [3] [4], as a TCO film on the surface of silicon nanofilms, a transparent antireflective

coating based on ZnO: Al, the so-called (AZO) film was used. We studied zinc oxide films made by

thermal and magnetron evaporation using a different level of Al doping.

In this paper, we will consider the electrical characteristics of the ZnO: Al film, such as the

resistivity, charge carrier concentration and mobility with the help of the Hall measurement, and

also their temperature dependence.

1. Experimental description

The investigated zinc oxide films were obtained using two methods: thermal evaporation and

magnetron sputtering. In thermal evaporation, we investigated films of zinc oxide 0.3 μm thick.

Different levels of doping with aluminum were used [5]. The temperature dependences of the

resistivity and magnetic resistance of Hall effects were experimentally investigated in the range

from 2 to 300 K in magnetic fields up to 8 Tesla. The investigated films had n-type conductivity in

the range from 2 × 104

to 2 × 105 S / m, depending on the level of doping.

The temperature dependence of the conductivity, electron density, and mobility is weak [6]

(values at helium and room temperatures differ by less than 5%). At low temperatures, the films

exhibit a small negative magnetoresistive effect (a limitation of up to -2.5% at 4 K), which

decreases with an increase in the level of aluminum doping and temperature.

Glass was used as substrates and single-crystal silicon plates obtained by the Czochralski

method, coated with a layer of SiO2. The synthesis was carried out at 225°C. The target was pure



zinc oxide or zinc with the addition of aluminum (in a ratio of 30: 1 or 20: 1). The thickness of the

deposited films was (0.29 ± 0.1) μm. In this work, the temperature dependence of the resistivity

from 0 ° K to room temperature 300°K will be considered for the deposition of a ZnO film with

doped and without doped aluminum impurities. The experiments will be carried out on quartz glass

at different temperatures, magnetron-sputtering methods (vacuum unit VUP-4) and thermal

evaporation in vacuum (VUP-5).We will also determine other parameters, in particular, the

concentration and mobility of charge carriers in a transparent ZnO film of Al doped and without it.


As shown by our experiments, the highest resistance is observed in films deposited by

magnetron sputtering without doping with aluminum (Fig. 1). It can be seen that at low

temperatures the resistivity of films synthesized by magnetron sputtering is approximately five

orders of magnitude higher than for films obtained by thermal evaporation; at room temperature,

this difference is reduced to 3 orders of magnitude.

Fig.1. Temperature dependence of the resistance for doped zinc oxide films:

(a) magnetron sputtering, (b) thermal evaporation

An increase in temperature from 4 to 300 K is accompanied by a decrease in the resistivity of

films deposited by magnetron sputtering by a factor of 100, while the resistance of films obtained

by thermal evaporation changes by less than 10% in the entire investigated temperature range. Thus,

films obtained by magnetron sputtering show significantly higher resistivity and sensitivity to

temperature, while thermally sputtered films have a low resistivity, which depends little on

temperature.

Aluminum doping of zinc oxide films obtained by thermal evaporation reduces their resistance

by approximately an order of magnitude and reduces the sensitivity of the resistance to temperatures

(Figure 2). For thermally sputtered in vacuum films, the resistivity decreases monotonically with

the level of doping by aluminum atoms. At the same time, the effect of doping on the resistivity of

films obtained by magnetron sputtering was not observed.

As can be seen from Fig. 3, the magnetic resistance (MR) for all the films under study is

negative and decreases with increasing temperature. The absolute value of MR does not exceed

2.5% and decreases with increasing doping level. Experiments have shown that the Hall coefficient

is negative throughout the temperature range studied, which indicates the n-type conductivity for all

types of films.


.

Fig.2. Temperature dependence of the resistivity for films of zinc oxide doped with aluminum and

obtained by thermal evaporation).

Fig.3. Field dependence of the magnetic resistance of zinc oxide films at different temperatures for samples:

(a) obtained by magnetron sputtering, without doping; (b) thermally deposited, without doping; (c) thermally

deposited, doped at 1: 30; (g) thermally deposited, doped at 1:20.

The electron concentration N was estimated from the results of measurements of the Hall effect

taking into account the fact that the Hall factor is close to unity:


1HR

eN , (1)

where e is the electron charge.

The temperature dependence of the electron concentration calculated from the expression for

RH (T) by the formula (1) is shown in Fig. 4. As can be seen from the figure, regardless of the type

of films, the electron concentration is practically constant in the investigated temperature range (4-

300 K). This fact is naturally explained by the high level of doping of the films, which leads to the

formation of an overlap of the impurity band with the zinc oxide conductivity zone.

The Hall mobility of electrons μ can be expressed as follows

1/= μNe, (2)

= RH/μ. (3)

The temperature dependences of the mobility calculated by the formula (3) are shown in Fig. 5.

It can be seen from the figure that the mobility in films obtained by the magnetron sputtering

method is much lower and depends strongly on temperature.

Fig.4. Temperature dependence of the electron concentration in zinc oxide films: (a) obtained by

magnetron sputtering, undoped; (b) thermally deposited, undoped; (c) thermally deposited, alloyed with

aluminum at 1: 30; (d) thermally deposited, alloyed with Al at 1: 20.


.

Fig.5. Temperature dependence of electron mobility in zinc oxide films obtained by:

(a) magnetron sputtering, undoped; (b) thermal evaporation, undoped; (c) thermal evaporation, doped

with aluminum at 1: 30; (d) thermal evaporation, alloyed with aluminum at 1:20

The increase in electron mobility with temperature for films obtained by magnetron sputtering,

as well as its insignificant change with temperature for films obtained by thermal evaporation, is

probably due to the fact that electron scattering is mainly determined by defects (impurity atoms,

grain boundaries), then As scattering by phonons plays an insignificant role.

Conclusion

As a result of the experimental measurement of the temperature dependence of the resistive

characteristic of the ZnO film obtained by magnetron sputtering, the resistivity and sensitivity to

temperature are much higher, while the thermally sputtered films have a low resistivity that is

weakly temperature dependent. For thermally sputtered in vacuum films, the resistivity decreases

monotonically with the level of doping by aluminum atoms. At the same time, the effect of doping

on the resistivity of films obtained by magnetron sputtering was not observed.

In addition, the magnetic resistance (MR) for all the films under study is negative and

decreases with increasing temperature. The absolute value of MR does not exceed 2.5% and

decreases with increasing doping level. The temperature dependence of the electron concentration,

calculated from the expression for RH (T), showed that, regardless of the type of films, the electron

concentration is practically constant in the investigated temperature range (from 4 to 300 K). This


fact is naturally explained by the high level of doping of the films, which leads to the formation of

an overlap of the impurity band with the zinc oxide conductivity zone.

The temperature dependences of mobility of charge carriers calculated from the Hollow

measurement and obtained by the magnetron sputtering method are much lower, and strongly

depend on temperature. An increase in the mobility of electrons with temperature is due to the

scattering of electrons in the volume of the film by defects (impurity atoms, grain boundaries),

whereas scattering by phonons plays an insignificant role.

ACKNOWLEDGEMENTS

This work was supported by the Committee of Science of the Ministry of Education and Science of the Republic of Kazakhstan (Grant No. 0263/PTF).

REFERENCES

1 Leem J.W., Joo D.H., Yu J.S. Biomimetic parabola-shaped AZO subwavelength grating structures for

efficient antireflection of Si-based solar cells. Solar Energy Materials & Solar Cells. 2011, Vol.95, pp.2221

– 2227.

2 McGlynn E., Fryar J., Tobin G., Roy C., Henry M.O., Mossier J.-P., E. de Posada, Lunney J.G. Effect

of polycrystallinity on the optical properties of highly oriented ZnO grown by pulsed laser deposition. Thin Solid

Films. 2004, Vol. 458, pp. 330 – 335.

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technology for creating LED structures based on ZnO/por-GaN and studying their optoelectronic properties.

Proc. of the X-th international scientific conference "Perspective technologies, equipment and analytical

systems for materials science and nanomaterials". Almaty, 2013, pp. 186 – 191.

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Ukenova G.Ye., Kemelbekova A.Ye. Aluminum doped zinc oxide layers by atomic layer deposition and

magnetron sputtering: Formation and comparison of optoelectronic properties.//J. Physical Sciences and

Technology. 2015, Vol. 2, pp. 18 – 23.

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cells with very low sheet resistance and controlled texture. Proc. of 14th European Photovoltaic Solar

Energy Int. Conference and Exibition, Barselona, Spain. 1997, pp. 2089 – 2093.



.

UDC 621.762

THE STRUCTURE OF A SUPERHARD COMPOSITE, SYNTHESIZED

FROM HEXAGONAL BORON NITRIDE AND ALUMINUM NITRIDE

NANOFIBERS

Komarov A.I., Senyut V.T., Komarova V.I.

Joint Institute of Mechanical Engineering of the National Academy of Sciences of Belarus, Minsk, Belarus, [email protected], [email protected]

The paper considers the results of a study of the structure, phase composition, and

microhardness of a superhard composite material based on cubic boron nitride. The material under

study was obtained from a hexagonal modification of BN modified by nanostructured aluminum

nitride AlN. The procedure of an X-ray diffraction study is described that includes a radiography

phase analysis at an automated complex based on a diffractometer with recording in scanning. The

micromechanical properties of the composite were investigated by the method of nanoindentation. It is

shown that obtained under high pressures and temperatures material contains aluminum boride AlB2

with a hexagonal crystal lattice alongside with the cubic BN and AlN.

Keywords: superhard composite materials, high pressures and temperatures, cubic and hexagonal boron nitride, aluminum nitride nanofibres, modification, nanostructure, nanoindentation, diffractogram, microhardness.

Introduction

At present, superhard composite materials (SHCM) based on micropowders of cubic boron

nitride (CBN) for finishing and semi-finishing pieces made of cast iron, hardened steels and other

hard-to-machine materials have become widespread instead of traditional hard-alloy tools. As a

rule, such materials are made of CBN micropowders with a size of less than 20 microns. Since the

initial CBN powders are considerably brittle, when cutting hard-to-machine items, the cutting edge

of the tool is chipped. A high level of mechanical properties of SHCM is known to be determined

by a highly refined grain structure [1]. Similarly with refractory materials that acquire plastic

properties in the nanodispersed state [2], superhard materials obtained on the basis of nanodispersed

powders, or on the basis of compositions including nano-, submicro- and micropowders, must also

have improved physicomechanical characteristics, including higher fracture toughness. Therefore,

the development of methods for obtaining SHCM on the basis of nano- and submicron powders of

cubic BN is a very urgent practical problem.

It was shown earlier [3] that for the production of SHCM on the basis of CBN used in metal

working, nano- and micropowders of titanium and aluminum nitrides, which are refractory

compounds, are sufficiently effective binding substances. The boundaries of the temperature range

within which it is advisable to sinter powder compositions for obtaining a cutting tool are

determined. It has been found that the obtained material is satisfactory refractory in iron processing,

but sufficient quality of the machined surface is not achieved.

At the same time, it is known that SHCM based on CBN, characterized by the most fine-

grained structure, are obtained, as a rule, by direct phase transitions from hexagonal boron nitride

(HBN) under high pressures and temperatures [4, 5]. However, along with the high hardness

approaching the hardness of single crystals of CBN, such materials are characterized by increased

brittleness, which limits the field of their practical use.




The introduction of heat-resistant nanoceramics, in particular of refractory nitrides and

borides of titanium, silicon, aluminum [3] facilitates an increase in the plastic properties of such

materials and improves sintering of CBN under high temperatures without recrystallization. In

addition, metal nitrides, as well as metals themselves, in particular aluminum nitride and aluminum,

serve as catalysts for the phase transformation of hexagonal BN to cubic one. It was shown in [6]

that under thermobaric treatment of HBN, modified with aluminium, the formation of refractory

compounds (AlN, AlB2, Al2O3 corundum and alumina oxide of non-stoichiometric compound

Al2,6O4) takes place under high temperature in a high-pressure chamber directly during the synthesis

of a superhard material.

In [7, 8], a fundamentally new approach to the creation of nanostructured composite

polyfunctional refractory ceramic fillers (NCPRCF) was proposed. The developed physico-

chemical principles for the production of NCPRCFs consist in the task-oriented modification of the

initial micro- and ultradispersed powders by reaction-active elements of the surface layers that

makes for the formation of highly dispersed components on the surface of micropowder particles.

According to the developed concept, the initial micro- and ultradispersed powders, when modified

with active components, perform, on the one hand, the function of donors for the chemical reactions

on their surface leading to the formation of in-situ nanoscale elements and compounds chemically

bound by micropowder particles, on the other hand, carriers of nanosized compounds into the

reaction medium.

It was established in [7, 8] that the best interaction between the BN and the binder occurs

when the nanostructured refractory compounds AlN, AlB2 are formed directly (in situ) on the

surface of the micro-powder particles of the HBN. In this case, the quantitative and phase

composition of the nanobinder is specified at the stage of its formation when the HBN is modified.

AlN nitride, which forms in this case, is a substance that stimulates the phase transformation of the

HBN in CBN and offers a sufficiently high thermal conductivity, which will improve the

performance of a metalworking tool.

The purpose of this work is to study the process of obtaining nanostructured SHCM based on

CBN by phase conversion from hexagonal BN modified with nanostructured AlN.

1. The research technique

As the source raw material, the micropowder of the HBN from the Zaporozhye Abrasive Plant

(TU 2-036-1045-88) with a BN particle size of up to 50 μm was used in the work. The modification

of the HBN micro-powder with nanoparticles of refractory compounds was carried out in a reducing

medium of ammonia and hydrogen under temperatures of 900-950°C, during which a nanocoating

of refractory aluminum compounds was formed on the HBN.

The thermobaric treatment of the charge stock was carried out in an high pressure apparatus

(HPA) "anvil with a hollow" under pressures of (4.5-7.7) GPa in the temperature range of 1600-

2300оС during (15-45) sec. As a medium transferring pressure, a container made of lithographic

stone was used, inside of which a tubular graphite heater with the material under study was placed.

To estimate the pressure in the synthesis chamber, a calibration method at room temperature was

used, based on the comparison of the press force and the pressure of the polymorphic

transformation in the standard substance (Bi and PbSe). Temperature control was carried out by

means of chromel-alumel and platinum-platinum-rhodium thermocouples. A controller developed

on the basis of a PC-compatible industrial workstation with an installed graphic LCD-display and a

keyboard was used to control the specified sintering parameters (duration and heating power, as

well as the loading force) [9].

X-ray diffraction studies involving radiography phase analysis (RPA) were performed on an

automated X-ray complex based on the DRONE-3M diffractometer in CoKα radiation. The

radiographic recording was carried out in the scanning mode (point-source) with the interval of

0.1°. In order to ensure the reliability of the obtained results, the pulse set duration at a point was 20


.

seconds. A complex AFM analysis was carried out on a scanning NT-206 microscope using

triangular cantilevers NSC11 with a resonance frequency of 315 kHz and a radius of curvature of

the tip of ~10 nm. The micromechanical properties of the composite were also investigated by the

nanoindentation method using a nanoindenter of 750 Ubi brand from Hysitron firm (USA) with a

Berkovich indenter with a radius of curvature of 100 nm.


Figure 1 shows fragments of diffractograms of the initial BN micropowder and the synthesis

product formed on its basis. It can be seen that there are no impurities in the initial BN powder, as

there is no evidence except for reflections belonging to the BN powder in the diffractogram

(Fig.1a). It is also seen that the reflections of the HBN powder are sharp, which directly indicates

that its particles are sufficiently large, the size of which, as has already been noted, is in the range

up to 50 μm. The SEM image of the BN powder is consistent with the X-ray diffraction analysis,

from this it follows that the size of its particles is within the specified range and they are of a plate-

like shape typical for HBN (Fig. 1a).

a)

b)

Fig.1. Fragments of diffractograms and the microstructure of the initial powder

of hexagonal boron nitride (a) and the product of synthesis (b)

The result of phase transformations and chemical reactions in the modification of BN with

aluminum is the formation of BN particles of ceramic compounds of the metal on the surface. An

X-ray study of the aluminum-modified BN powder showed that those compounds are AlN and AlB2

(Fig. 1b). AlN has a form of a hexagonal crystal lattice; the lattice parameters of the unit cell are

a=0.3111 nm, c=0.4979 nm. The same syngony is characteristic of aluminum boride. Besides the


synthesis of refractory ceramic compounds, unreacted aluminum is found in the charge mixture

(Fig. 1 b). The aluminum nitride in the resulting charge is synthesized in a reducing atmosphere

containing ammonia and hydrogen during the processing of the initial mixture at 900-950° C

according to the reaction 2Al + 2NH3 → 2AlN + 3H2 .. ↑

AlB2 aluminum boride content in the resulting charge can be explained by partial

decomposition of the HBN into components - B and N, and a reaction between aluminum and free

boron, a minor amount of which is in the original mixture. Released during decomposition of boron

nitride, nitrogen reacts with aluminum to form the additional AlN, the main content of which is

synthesized according to the above formula by reaction with ammonia, being in a reducing

atmosphere. The obtained data show that in this case the quantitative content of ceramic compounds

of AlN and AlB2 in NCPRCF is 18% and 5% respectively. The particle size of the AlN is 18 nm,

and that of AlB2 is 44 nm. The corresponding share of decomposed hexagonal boron nitride is ~2%.

The study of the structure of the obtained charge by the method of scanning electron

microscopy showed that the synthesized aluminum nitride is represented as whiskers and

nanofibres, firmly connected with fragments of hexagonal boron nitride (Fig. 1a, b). This character

of the structure allows us to conclude that the growth of this nitride is initiated by the partial

decomposition of boron nitride, thereby ensuring a strong chemical bond between the nanowhiskers

and nanofibres of AlN with the microparticles of the HBN. Thus, in the obtained powder material, a

uniform distribution of refractory nanosized ceramic compounds and aluminum serving as catalysts

for the phase transition of HBN→CBN and modifying additives for the synthesis of SHCM is

observed.

As a result of sintering of the charge modified by nanosized refractory components based on

HBN, a solid material was formed under a pressure of 4.5 GPa. The performed X-ray phase analysis

showed that under these technological parameters a complete phase transition of HBN→CBN was

carried out. This is evidenced by the absence of reflections of lines related to boron nitride of

hexagonal modification in the diffractogram of the synthesized material (Fig. 2).

Fig.2. The diffractogram of the composite material obtained as a result of thermobaric treatment

of the charge based on BN.

Besides the CBN lines, reflections related to nitride and aluminum boride are recorded in the

diffractogram. The low intensity of the corresponding lines indicates that these compounds are

present in the tracks. At the same time there are no reflections of aluminum, which indicates its

complete transformation during the thermobaric treatment of the material. The presence of intense

reflection of graphite refers to the remains of the holder, which is part of the equipment. Such a

phase composition of the synthesized material ensures its high microhardness, which reaches (30 -

32) GPa.


.

Conclusion

Physicochemical principles of in-situ synthesis of AlN in a charge mixture based on the HBN

in the form of whiskers and nanofibres, as well as nano-sized aluminum boride AlB2 serving as

catalysts for the phase transition of HBN→CBN and modifying additives in thermobaric sintering

of SHCM was developed. As a result of thermobaric sintering of the modified HBN powder, a

SHCM based on cubic BN offering a microhardness of 30-32 GPa was obtained, promising for use

in cutting tools for finish turning of hardened steels, cast irons, and other hard-to-machine materials.

ACKNOWLEDGEMENTS

This work is supported by the State Program of Scientific Research "Mechanics, Metallurgy, Diagnostics in Machine Engineering", Task 2.2.06 and by the State Program of Scientific Research "Physical Materials

Science, New Materials and Technologies", task 2.50.1

REFERENCES

1 Trefilov V.I., Milman Yu.V., Firstov S.A. Physical bases of strength of refractory metals. Kiev,

Naukova Dumka, 1975, 315 p.

2 Andrievsky R.A. State of development and prospects in the field of powder nanostructured materials.

Republic. interd. collection of scientific works "Powder Metallurgy", Minsk, 1999, No.22, pp. 119 – 126.

3 Shipilo V.B., Zvonarev E.V., Kuzey A.M. Preparation, properties and application of diamond

powders and cubic boron nitride. Ed. by P.A.Vityaz. Minsk, Bel. Navuka, 2003, 335 p. [in Russian]

4 Golubev A.S., Kurdyumov A.V., Pilyankevich A.N. Boron nitride. Structure, properties, production.

Kiev, Nauk. dumka, 1987, 200 p. [in Russian]

5 Novikov N.V. Synthetic superhard materials: Synthesis of superhard materials. Kiev, Naukova

Dumka, 1986, Vol.1, pp.175. [in Russian]

6 Senyut V.T., Kovaleva S.A., Mosunov E.I., Valkovich I.V., Gamzeleva Т.V. Synthesis of

nanostructured polycrystalline material based on cubic boron nitride. Proceedings of the III-rd Int. Samsonov

Conf. "Material science of refractory compounds". Kiev, IPM NASU, 2012, pp. 205.

7 Vityaz P.A., Komarov A.I., Komarova V.I., Shipko A.A., Ovchinnikov V.V., Kovaleva S.A. Effect

of the phase composition of a nanostructured refractory modifier on the structure and tribological properties

of the AK12M2MgN alloy. Friction and wear. 2013, Vol. 34, No. 5, pp. 435-445.

8 Vityaz P.A., Komarov A.I., Komarova V.I., Shipko A.A., Senyut V.T. Aspects of creating nano-

structured composite modifiers for aluminum alloys. Proc. of AS of Belarus. 2011, Vol. 55, No.5, pp.91 - 96.

9 Vityaz P.A., Gritsuk V.D., Senyut V.T. Synthesis and application of superhard materials. Minsk,

Belorussian Science, 2005, 359 p.



UDC 537.533.34

DEVELOPMENT OF MIRROR ENERGY ANALYZER BASED

ON ELECTROSTATIC QUADRUPOLE-CYLINDRICAL FIELD

Kambarova ZH.T.1, Saulebekov A.O.2

1 Karaganda State University named after E.A. Buketov, Karaganda, Kazakhstan, [email protected]

2Lomonosov Moscow State University, Kazakhstan branch, Astana, Kazakhstan

The article is devoted to the development of the mirror energy analyzer based on the electrostatic

nonuniform quadrupole-cylindrical field. The motion of charged particles in the quadrupole-cylindrical

field is investigated. Focusing properties of the electron-optical scheme of the energy analyzer are

determined. The regime of the “ring-ring” type second-order angular focusing is found. The

instrumental function of the device is obtained.

Keywords: energy analyzer, quadrupole-cylindrical field, focusing properties, angular focusing, instrumental function.

Introduction

For the investigation of nanostructured objects, one needs an arsenal of physical research

methods that are distinguished by a rare combination of nanoscale spatial resolution and ability of

elemental and phase analysis. To these methods, first of all, it is necessary to attribute electron

spectroscopy. The implementation of methods of electron spectroscopy is based on the use of

complex equipment, one of main elements of which is a dispersive energy analyzer of low- and

medium-energy electrons.

The electrostatic energy analyzer of charged particles with a cylindrical field has found wide

application in view of the high luminosity due to the presence of axial symmetry in the device, as

well as the second-order focusing in the expansion beam angle [1]. The disadvantage of the known

cylindrical mirror is that the high luminosityof this analyzer is realized only at a small resolution. It

is impossible to reach both at the same time. For improve of electron-optical properties, it is

necessary to modify the deflecting field by changing the outer electrode shape of the cylindrical

mirror and forming the field with axial and radial potential gradients.

The construction method of axially symmetric electrostatic multipoles in coordinate systems,

in which the Laplacian is the sum of second-order differential operators separated by coordinates,

was first proposed in [2]. Axially symmetric multipoles in cylindrical and spherical coordinates are

found. A multipole of different orders (quadrupole, hexapole, sextupole, decapole, etc.) has the

symmetry plane perpendicular to the symmetry axis of rotation. On the basis of the superposition of

the axially symmetric multipole and the cylindrical field, high luminosity energy analyzers of

charged particle beams can be constructed. Energy analyzers based on electrostatic hexapole-

cylindrical fields have been investigated quite well, and a large number of works are aimed at

studying their electron-optical characteristics and functional capabilities [3-6].

The quasiconic analyzer, representing the new class of electron energy analyzers, was proposed

in [7]. The analyzer has an axially symmetric field structure analogous to the cylindrical mirror

analyzer, but differing from the latter by the nonuniformity of the field along the symmetry axis.

This nonuniformity obeys the following formula:

22ln

2

rU r z

(1)


.

The structure of difference field (1) is close to the quadrupole-cylindrical field. The

investigated mirror quadrupole-cylindrical field is constructed on the basis of the superposition of

the cylindrical field ln r and the axially symmetric cylindrical quadrupole:

0( , z) lnqU r U z r (2)

where is the coefficient that determines the weight contribution of the cylindrical field.

The quadrupole-cylindrical field (2) at value 1 coincides with the well-known Wannberg

field [8]. The potential of the Wannberg field in the coordinate system r, z is described by the

following expression

1

1 ln

ln o

o

V rU Az

r r

r

(3)

where A is a small dimensionless parameter.

Wannberg numerically found that the analyzer with the proposed modified potential field (3)

provides simultaneous focusing in the wide energy range and the focal surface can be approximated

to the surface of the inner cylindrical electrode (at r = r0) for energies within 7-16% of the central

energy.

The purpose of work is the numerical calculation of the electron-optical parameters of the

electrostatic energy analyzer of charged particles with the quadrupole-cylindrical field.

1. Modeling of the electron-optical scheme of the energy analyzer with the quadrupole-cylindrical field

The numerical program “Focus” [9] for modeling the systems of electronic optics was used as

the main tool for numerical calculations. Results of the numerical calculation of the electron-optical

scheme of the electrostatic energy analyzer of charged particles with the quadrupole-cylindrical

field at A = -0.05 are presented below. The profile of the outer deflecting electrode is determined

from the calculation of equipotential lines in the quadrupole-cylindrical field. Fig. 1 shows the

equipotential portrait of the electrostatic quadrupole-cylindrical field at A = -0.05.

Fig.1. Equipotential portrait of the quadrupole-cylindrical field at A = -0.05


Radial potentials (in z = 0 section) of the cylindrical and quadrupole-cylindrical fields are

shown in Fig.2. As can be seen from the Fig. 2, the quadrupole-cylindrical field is more non-

uniform than the cylindrical field.

Fig. 3 shows the axially symmetric construction of the energy analyzer with the quadrupole-

cylindrical field at A = -0.05. The field is formed in the space between two axially symmetric

coaxial electrodes. The inner cylindrical electrode (radius ro) is grounded. The outer electrode under

the potential Ucreates field nonuniformity and has a curvilinear profile

)1(

)(lnexp 1

Az

rrrr

o

o.

Fig 2. Radial potentials of a cylindrical and quadrupole-cylindrical fields

(in the cross section z = 0)

Fig. 3. The meridional cross section of the energy analyzer construction with the quadrupole-

cylindrical field at A = -0.05: 1 – theinner grounded cylindrical electrode, 2 – the outer deflecting electrode,

having a curvilinear profile, 3- field nonuniformity, 4 - magnetic screen


.


As can be seen from Fig. 3 in the case A = -0.05, the outer deflecting electrode has the

increasing exponential profile. At a small quantity of A = -0.05, the profile of the outer deflecting

electrode is well approximated by a cone whose generatric line has a small angle of inclination

with respect to the symmetry axis of the mirror equal to ~ 5.4 deg.

Fig. 4 shows the distribution of the electrostatic quadrupole-cylindrical field. Here, calculations

of potentials values at the grid nodes of the partitioning region and painting the output field by color

are carried out. Each point corresponds to the potential value: the larger the potential, the “warmer”

the color.

Fig.4. Distribution of the quadrupole-cylindrical field in the energy analyzer

Fig. 5 shows the electron-optical scheme of the energy analyzer with the quadrupole-

cylindrical field, which provides the regime of “ring-ring”angular focusing. Range of entrance

angles is 0 040 5 . The relative energy of the particles is E/U=1. The position of the source is

x = 0.5; y = 0.25.

Fig.5. The electron-optical scheme of energy analyzer with the quadrupole-cylindrical field:

1 –the inner grounded cylindrical electrode, 2 –the outer deflecting electrode having curvilinear profile,

3 – ring entrance window, 4 –ring exit window;

A - thin ring source, B - ring image, 5-charged particles beams


Values of distance between the source and its image from the surface of the inner cylindrical

electrode, which is considered positive inward from the radius or , equal to 21 0.25. All

dimensions are expressed in conventional units. In the energy analysis regime, the charged particle

beams comes from the thin ring source A and enters into the electric field through the entrance

window on the inner cylindrical electrode. The electric field is created by a negative potential on the

outer electrode with a curved profile. Further beam passes through the exit ring slit and is focused

into the ring image B.

Thus, the trajectory analysis of the scheme showed that the design of the energy analyzer based

on the quadrupole-cylindrical field has “ring-ring” type second-order angular focusing in the near

the central entrance angle of charged particles 39.50. The table presents calculation results of

focusing properties of the energy analyzer on the basis of the quadrupole-cylindrical field at A = -

0.05.

Table - Focusing properties of the energy analyzer on the basis of the quadrupole-cylindrical

field at A = -0.05

Focusing type «ring-ring»

Focusing order 2

Center focusing angle 39.50

X coordinate of focusing 5.422

Y coordinate of focusing 0.25

The total length of the electron-optical scheme, 0rLl 6

Reflection parameter, Р 1

From results of the trajectory analysis of the system it is also determined that in the energy

analyzer with the quadrupole-cylindrical field the condition for focusing line straightening is not

realized and its conversion into the spectrograph mode is impossible. This result disproves

conclusions aboutconditions for a certain approximation of the focal line to the surface of the inner

cylindrical electrode, established numerically by Wannberg in [8]. For evaluation the quality of

energy analyze the instrumental function was constructed based on results of the trajectory analysis.

Fig.6 shows the instrumentalfunction of the developed device.

Fig. 6. The instrumental function of the energy analyzer of charged particles

with the quadrupole-cylindrical field


.

From the analysis of the instrumental function of energy analyzer it follows that at luminosity

%11%10035cos45cos2/ 0 the relative energy resolution %2.0%1000 EER

is provided, where E is the total width of the instrumental function at half-height from its

maximum, 0E is the setting energy of the energy analyzer corresponding to the maximum of the

function. Resulting calculated parameters correspond to the optimal case.

Conclusions

The scheme of the energy analyzer based on the electrostatic mirror quadrupole-cylindrical

field with the parameter A = -0.05 is investigated. The trajectory analysis of the system is carried

out. Focusing properties of the proposed energy analyzer are determined. The second-order angular

focusing regime of the “ring-ring” type is found by numerical modeling. The instrumental function

of the energy analyzer is calculated. The energy analyzer based on theelectrostatic quadrupole-

cylindrical field has a high energy resolution and a high luminosity.

Acknowledgment

This work was supported by the grant GF4-0815 of the Ministry of Education and Science of the Kazakhstan.

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9 Trubitsyn A., Grachev E., Gurov V., Bochkov I., Bochkov V. CAE "FOCUS" for modelling and

simulating electron optics systems: Development and application. Proceedings of the Intern. Conference on

Optical and Photonics Engineering (ic OPEN 2016); 2017, Volume 10250, doi:10.1117/12.2256570


https://elibrary.ru/contents.asp?titleid=13041

https://www.spiedigitallibrary.org/conference-proceedings-of-spie/10250.toc

https://www.spiedigitallibrary.org/conference-proceedings-of-spie/10250.toc


UDK: 532.783:541.1:539.21:535.37

MODELING OF PHYSICAL CHEMICAL PROPERTIES OF NEW

DERIVATIVES OF ARYLPROPARGYL ETHERS OF PHENOL

1Agelmenev M.E., 2Bratukhin S.M., 2Polikarpov V.V.,

3Bektasova G. S., 3Sabiev S. Y., 4Salkeyva A.K.

1Karaganda State University named after E.A. Buketov, Kazakhstan, [email protected] 2Central Kazakhstan Academy, Karaganda, Kazakhstan

3East Kazakhstan State University named after S. Amanzholov, Ust-Kamenogorsk, Kazakhstan 4Karaganda State Technical University, Karaganda, Kazakhstan

This work is devoted quantum-chemical investigations of the structure, dipole moments, and

experiments on computer simulation of the behavior of new derivatives of APEP with substituents in the

para- positions of the phenyl fragments of molecules (alkylcyclohexyl, NO2, F, Cl, CN). It was

established that it was found that the dipole moments, the heats of formation, and the electronegativity

of the new APEP derivatives as a whole correlate with each other. It is shown that their structures have

an extended structure that can contribute to the manifestation of liquid crystal properties. The changes

in the degree of order with increasing temperature in conjunction with the fluorine atom correspond to

this assumption. It is established that parallel annealing is the best approach for such studies. It was

found that an increase in the length of the molecules, in the presence of mesogenicity, will have a

positive dielectric anisotropy. It is found that the search for phase transition temperatures is better

performed by using an annealed cluster at 10 ps as the initial cluster

Keywords: liquid crystals, quantum-chemical calculations, modeling

Introduction

Liquid crystals (LC) are one of the most practically significant materials used in electronic

devices. Quantum-chemical methods allow analyzing changes in their physicochemical properties,

such as structure, energy and other characteristics of molecules. At the same time, cooperative

effects in LCs stimulated the development of Monte Carlo methods and molecular dynamics. The

search for suitable intermolecular interaction potentials that determine the existence of long-range

orientation ordering in the mesophase is based mainly on mean field theory. The dispersion

interaction is actually considered as the main one. Further improvement of the mesogenic properties

of the compounds is impossible without detailing the processes occurring in them. The methods of

the statistical theory do not allow in most cases to see firsthand the results of the changes occurring

in systems of many particles. The cooperative features of molecular processes are very often

obscured by the approximations made. The method of molecular dynamics in the approximation of

the liquid aggregate state [1-4] proved effective in predicting the experimentally observed physical

processes in the LC.

Nematic liquid crystals based on arylpropargyl esters of phenols (APEF) are a promising

material for improving the temperature characteristics of liquid crystal devices [5-6]. The results of

modeling the behavior of these LCs [1-4] show the efficiency of using the approximation of the

liquid aggregate state. The peculiarity of this modeling is the placement of the whole ensemble

within a single cell. The initial structures of LC are determined using quantum chemical methods.

It was found that the direction of the dipole moment vectors of p-nitro phenylpropargyl ethers

of p-halogen-phenols will have an angle with the longitudinal axis of the order of 200 [7-8]. This is

less than analogous angles in compounds where the halogen was attached from the opposite side of



.

the longitudinal axis [9-10]. The latter are nematic liquid crystals with a dielectric anisotropy Δε<0.

Small angles allow us to expect an inversion of Δε> 0 in these compounds.

The purpose of this work was quantum-chemical investigations of the structure, dipole

moments, and experiments on computer simulation of the behavior of new derivatives of APEP

with substituents in the para- positions of the phenyl fragments of molecules (alkylcyclohexyl, NO2,

F, Cl, CN).

1. The methodology of the analysis

The selection of the optimal simulation parameters (pressure, annealing time, etc.) has been

carried out. Input files determined the geometry and force field of compounds are created. The

initial clusters of molecules were rectangular parallelepipeds with 13x13x7. The compound

structure is optimized by the MOPAC program (MNDO method) from the ChemOffice 8 software

package.

The method of investigation is described in detail in [1-4]. The cut-off radius of the dispersion

interaction was 2 nm. The simulation was carried out for planar orientation of the molecules relative

to the substrate - in the absence of an external electric field. The direction of the director in the

original cluster coincided with the OY axis, and the molecules were located in the XYO planes.


The results of the studies are presented in Tables 1-4 and Figures 1-7.

Table 1 - The values of the heat of formation, dipole moments, the distance between molecules

in the cluster

N Substitute

Heat of formation

(kcal / mol)

Thedipolemoment

(Debye)

The distance between

molecules, nm

1 F 33.13919 0.853 1.577 -0.609

Magnitude: 1.893

OX=1, OY=2,

OZ=0.5, dY=0.7

2 Cl 71.85598 0.745 1.619 0.763

Magnitude: 1.939

OX=1, OY=2,

OZ=0.5, dY=0.7

3 NO2 94.28028 0.955 5.310 0.228

Magnitude: 5.400

OX=1, OY=2,

OZ=0.5, dY=0.7

4 CN 110.80447 -0.175 3.202 -1.078

Magnitude: 3.383

OX=1, OY=2,

OZ=0.5, dY=0.7

As can be seen from Table 1, the increase in the heat of formation is accompanied by an

increase in the total dipole moment. The influence of the electronegativity of the substituents on

these quantities is also observed. A violation of the sequence of influence is observed for the

fluorine atom, as was observed in the previously studied APEP [7-8]. In the presence of

mesogenicity, these compounds exhibit a positive dielectric constant, as can be seen from the ratio

of the components of this component (Dy>Dx, Dz, where Y is the component along the longitudinal

axis).

As can be seen in Figure 1, for all the molecules studied, the extended shape is characteristic.

This is an essential sign for the manifestation of LC properties [11].

Modeling experiments of the investigated compounds with substituents - F, Cl, NO2 - were

carried out with 3 variants of arrangement of molecules in the cluster: antiparallel rows and layers

with displacement dY (t01) (see Table 1), parallel rows and layers without displacement (t02),

parallel rows and layers with displacement dY (t03).The annealing was parallel when the same

cluster was exposed at different temperatures.


Substitute F

Substitute Cl

Substitute NO2

Substitute CN

Fig.1. Structure of the investigated derivatives of APEP with differentsubstitutes

Table 2 - Values of the degree of ordering of compound No. 1 (F) with a change in the

annealing time (5, 10, 30 ps) and the arrangement of molecules in the cluster

T,K t01-10ps t01-5ps t01-30ps t02-10ps t03-10 ps t03-5 ps

290 0.4603 0.414565 0.539676 0.625948

295 0.454473 0.357874 0.528679 0.617798

300 0.439736 0.398367 0.515938 0.574252

305 0.424764 0.386209 0.518831 0.568593

310 0.411515 0.342858 0.493 0.565473

315 0.417073 0.398274 0.496969 0.567098

320 0.430118 0.400321 0.512865 0.556691

325 0.423978 0.401113 0.467554 0.544459

330 0.40541 0.384984 0.445511 0.527549

335 0.425591 0.431944 0.444893 0.523818

340 0.420068 0.524299 0.280301 0.396473 0.464483 0.531818 345 0.41748 0.49725 0.257127 0.339689 0.44517 0.489777 350 0.382757 0.295655 0.436947 0.499915

355 0.386278 0.293524 0.438562 0.52949

360 0.398996 0.3045 0.410904 0.494142

365 0.359401 0.296869 0.446474 0.516354

370 0.341416 0.330586 0.441468 0.498412

375 0.346756 0.280678 0.431653 0.492156

380 0.369219 0.30969 0.40739 0.493688

385 0.345896 0.298739 0.41767 0.493204

390 0.333011 0.280038 0.372791 0.463736

395 0.314398 0.267934 0.378053 0.468935


.

Table 3 - Values of the degree of order of compound No. 2 (Cl) at an annealing time of 10 ps

and a change in the arrangement of molecules in the cluster

T,K t01-10ps t02-10ps t03-10ps

335 0.465425 0.13478 0.463834

340 0.494424 0.111805 0.486365

345 0.471234 0.166577 0.441256

350 0.465788 0.159266 0.453947

355 0.465425 0.15067 0.462549

360 0.470781

365 0.458827

370 0.453085

375 0.459482

380 0.468318

Table 4 - Values of the order degree of compound No. 3 (NO2) at an annealing time of 10 ps

and a change in the arrangement of molecules in the cluster

T,K t01-10 ps t02-10ps t03-10 ps

335 0.344494 0.087398 0.505176 340 0.350732 0.03595 0.490799 345 0.359339 0.11849 0.48263 350 0.339836 0.102463 0.473093 355 0.349976 0.086798 0.459534 360 0.480804

365 0.45824

370 0.470316

375 0.489867

380 0.510987

Fig. 2. The values of the order degree S, corresponding to the values from Table 2, the series t03-10ps

As can be seen from Table 2, at low temperatures, the highest order-degree values are observed

for all the cases of computer simulation experiments. In this case, the trend of the order degree is

observed (see Figure 2) - the order degree decreases when the temperature rises. Experiments in the

case of substituents (Cl, NO2) did not proceed so monotonously. As can be seen from Tables 3-4,


the mentioned trend is poorly traced, and in some cases the modeling process itself is interrupted

(empty fields in the tables).

Preliminary experiments on modeling the behavior of clusters of the investigated molecules

show the possibility of mesogenic properties. Accurate determination of the temperature of phase

transitions requires further adjustment of the modeling method proposed by us [1-4] .

Experiments to determine the melting point of liquid crystals were carried out. The optimal

version of the modeling method was detected simultaneously. A one-component cluster was

constructed containing the previously studied APEP-phenylpropargyl ester of cresol (PEK),

phenylpropargyl ether of p-chlorophenol (PEC), phenylpropargyl ether of p-fluorophenol

(PEF).The initial clusters of molecules were rectangular parallelepipeds with the dimensions -

13x13x17 for PEK and 14x14x17 for PEC, PEF. Sequential annealing of the cluster (1), parallel

annealing of the cluster (2), sequential annealing with a 1 × 107 V / m (3) field applied, sequential

annealing with the grid (4) simulation parameter (this parameter changes the atomic search

function, which in some cases allows reduce simulation time).

4,05

4,1

4,15

4,2

4,25

4,3

4,35

4,4

4,45

315 320 325 330 335 340 345 350

T, K

Sinf

1 2 3 4

Fig.3. Temperature dependence of the information entropy of the FEK cluster

Fig.4. Temperature dependences of the binding energy of the FEK cluster

275000

280000

285000

290000

295000

300000

305000

315 320 325 330 335 340 345 350

T, K

1 2 3 4

E, J/mole


.

4,25

4,3

4,35

4,4

4,45

4,5

4,55

4,6

320 325 330 335 340 345 350 355

T, K

Sinf

1 2 3 4

Fig.5. Temperature dependence of the information entropy of the PEC cluster

Fig.6. Temperature dependences of the binding energy of an FEC cluster

4,38

4,4

4,42

4,44

4,46

4,48

4,5

4,52

4,54

4,56

4,58

290 295 300 305 310 315 320

T, K

Sinf

1 2 3 4

Fig.7. Temperature dependence of the information entropy of the PEF cluster

Based on the temperature dependences of the information entropy and binding energy of the

investigated clusters (Figures 3-8), as well as the flexibility of modeling to find the melting point from these

methods, method 2 was chosen.

The increase in alkyl chains can lead to the appearance of smectic mesophases [11]. Therefore,

quantum-chemical studies of such new derivatives of APEP with substituents in the para- positions of the

phenyl fragments of molecules (alkyl radical, NO2, F, Cl, etc.) were carried out.

306000 308000 310000 312000 314000 316000 318000 320000 322000 324000 326000

320 325 330 335 340 345 350 355

T, K

1 2 3 4

E, J/mole


Fig.8. Temperature dependences of the binding energy of the PEF cluster

Research results are shown in Figures 9-12 and Table 5. As can be seen from Table 5, an

increase in the heat of formation is accompanied by an increase in the total dipole moment.

Substitute F

Substitute Cl

Substitute NO2

Fig.9. Structure of the investigated derivatives of APEP with different substitutes

Table 5 - The values of the heat of formation, dipole moments, the distance between molecules in the

cluster

№ Substitute

Heat of formation (kcal / mol)

The dipole moment

(Debye) The distance between

molecules, nm 1 F 13.83470 0.862 1.638 -0.663

Magnitude: 1.967 OX=1, OY=3, OZ=0.5, dY=0.7

2 Cl 52.85321 0.744 1.634 0.712


3 NO2 75.00224 0.861 5.427 0.391


325000

330000

335000

340000

345000

350000

355000

290 295 300 305 310 315 320

T, K

1 2 3 4

E, J/mole


.

The influence of the electro-negativity of the substituents on these quantities is observed. A

violation of the sequence of influence is observed for the fluorine atom, as was observed in the

previously studied APEF [5-6]. In the presence of mesogenicity, these compounds have a positive

dielectric constant, as can be seen from the ratio of the component components of this quantity

(Dy>Dx, Dz, where Y is the component along the longitudinal axis). It has been established that

increasing the length of molecules leads to a decrease in the heat of formation (Tables 1 and 5). It is

shown that for all the molecules studied, the extended shape is characteristic (Figure 9).

-0,3

-0,2

-0,1

0

0,1

0,2

0,3

0,4

295 315 335 355 375 395 Т, К

S

Sxx Syy Szz

Fig.10. Values of the order degree of compound No. 1 (F). The cluster size is 13x13x3, the interval of

parallel annealing temperatures is from 300 to 400 K in steps of 2 K.

-0,3

-0,2

-0,1

0

0,1

0,2

0,3

0,4

0,5

295 315 335 355 375 395 Т, К

S

Sxx Syy Szz



-0,4

-0,3

-0,2

-0,1

0

0,1

0,2

0,3

0,4

0,5

0,6

295 315 335 355 375 395 Т, К

S

Sxx Syy Szz




Preliminary experiments on modeling the behavior of clusters (substituent-fluorine atom,

Figures 10-12) show a high probability of manifestation of LC properties of the molecules under

study. However, a more accurate prediction of the values of the temperatures of the phase

transitions requires further studies on the correlation of the method used.

Conclusion

Thus, on the basis of the investigations carried out, it was established that it was found that the

dipole moments, the heats of formation, and the electro-negativity of the new APEP derivatives as a

whole correlate with each other. It is shown that their structures have an extended structure that can

contribute to the manifestation of liquid crystal properties. The changes in the degree of order with

increasing temperature in conjunction with the fluorine atom correspond to this assumption. It is

established that parallel annealing is the best approach for such studies. It was found that an

increase in the length of the molecules, in the presence of mesogenicity, will have a positive

dielectric anisotropy. It is found that the search for phase transition temperatures is better performed

by using an annealed cluster at 10 ps as the initial cluster.

REFERENCES

1 Agelmenev M.E., Muldakhmetov Z.M., Bratukhin S.M., Pak V.G., Polikarpov V.V., Yakovleva O.A

The dynamics of some nematic liquid crystals. Molecular Crystals and Liquid Crystals. 2008, Vol. 494,

pp.339–352.

2 Agelmenev M.E., Bratukhin S.M., Muldakhmetov Z.M., Polikarpov V.V.. Mesogenic System

Simulation in the Liquid State of Aggregation. Russian J. Phys. Chem. A. 2010, Vol. 84, No. 7, pp. 1158–

1162.

3 Agelmenev M.E. The modeling with free boundary. Molecular Crystals and Liquid Crystals. –

2011, Vol. 545, No.1, pp. 190 – 203.

4 Agelmenev M.E., Muldakhmetov Z.M., Bratukhin S.M., Polikarpov V.V. The influence of the nano

substrate on the nematic liquid crystals behavior. Molecular Crystals and Liquid Crystals. 2011, Vol. 545,

No.1, pp. 36 – 43.

5 Agelmenev M.E., K.T. Bazhikov, Muldakhmetov Z.M., Sizykh M.Yu. Effect of the Nature of

Halogen on the Acetylene Compounds. Russian J. Phys. Chem. 2002, Vol. 76, No. 10, pp. 1713 – 1714.

6 Muldakhmetov Z.M., Agelmenev M.E., Sovetov E.S. Effect of substituents on the mesomorphism

of acetylene compounds. Russian J. Phys. Chem. 1999, Vol.73, No.11, pp. 1881 – 1882.

7 Agelmenev M.E. Influence of functional group NO2 for properties of liquid crystals based on

propargyl ethers containing acetylenyl. Izvestiya NAN RK (Kazakhstan). Ser. Chem. 2002, No.5, pp. 35 – 38.

[in Russian]

8 Agelmenev M.E., Muldakhmetov Z.M., Irgasheva O.B. Quantum-chemical studies of new

compounds based on arylpropargyl esters of phenols. Bulletin of the University of Karaganda. Ser.

Chem. 2005, No. 3(35), pp. 17 – 20. [in Russian]

9 Agelmenev M.E. Controling of the optoelectronic materials properties (liquid crystals,

semiconductors A2B6). Karaganda: IOSU, 2002, 198 p. [in Russian]

10 Agelmenev M.E. The inversion the sign of the dielectric anisotropy of the mesogenicpropargyl

ethers containing acetylenyl. Izvestiya NAN RK (Kazakhstan). Ser. Chem. 2002, No. 5, pp. 20 - 26. [in

Russian]

11 Sonin A.S. Vvedenie v fiziku zhidkikh kristallov (Introduction to the Physics of Liquid Crystals)

Moscow: Nauka, 1983, 320p. [in Russian]



.

UDK: 532.783:541.1:539.21:535.37

MODELING OF SYSTEM THAT BASED ON NEMATIC LIQUID

CRYSTALS, DOUBLE WALL CARBON NANOTUBE

AND FULLERENE MOLECULES C60

1Agelmenev M.E., 2Bratukhin S.M., 2Polikarpov V.V.,

3Bektasova G. S., 3Sabiev S. Y., 4Salkeyva A.K.

1Karaganda State University named after E.A. Buketov, Kazakhstan, [email protected] 2Central Kazakhstan Academy, Karaganda, Kazakhstan

3East Kazakhstan State University named after S. Amanzholov, Ust-Kamenogorsk, Kazakhstan 4Karaganda State Technical University, Karaganda, Kazakhstan

The paper presents the results of computer simulation of the behavior of nematic liquid crystals

in the presence of fullerene molecules and a double wall carbon nanotube. 10 cases of arrangement

of system components relative to each other were investigated. Arylpropargyl esters of phenols were

used as nematic liquid crystals. It is shown that polarity complicates the processes taking place in

the system. It was found that the temperature dependences of the information entropy of the liquid

crystals correlate with a change in the orderliness of these compounds. It was found that the

arrangement of fullerene molecules at the ends of carbon nanotubes leads to a decrease in the

orderliness of the liquid crystals.

Keywords: liquid crystals, fullerenes, carbon nanotubes, modeling

Introduction

The discovery of numerous types of nanostructures, for example, carbon nanotubes (CNTs),

fullerene molecules [1-2], led to the development of various methods for their production and their

production on an industrial scale. The improvement in the physicochemical properties of

nanocomposite materials determines the efficiency of the operation of optoelectronic devices based

on them. Dispersing small amounts of nanostructures, such as carbon nanotubes, fullerenes [3-5] in

the medium of liquid crystals, can significantly improve important characteristics-response times,

threshold electric field voltages, and others. It is known [6-7] that carbon nanotubes often form

aggregates of different configurations among themselves. Investigation of the behavior of liquid

crystals [8-9] in the presence of parallel carbon nanotubes made it possible to detect the movement

of LC molecules with one carbon nanotube to another. No less interesting is the fact that the crystal

structure is formed by fullerene molecules [1-2].

In this respect, the question of the effect of aggregations of carbon nanotubes and fullerene

molecules of various morphologies on the behavior of nematic liquid crystals is interesting in this

sense. Therefore, the aim of this work was to study the effect of complexes of different structures

containing carbon nanotubes and fullerene C60 molecules on the behavior of liquid crystal

molecules by molecular dynamics methods.

1. The methodology of the analysis

Three-component clusters containing the polar molecule of the phenylpropargyl ether p-

fluorophenol (PEF) [10], the nonpolar - phenylpropargyl ether p-cresol (PEK) [11], a double wall

carbon nanotube and fullerene C60 molecules were created.



The type of the structure of a double wall carbon nanotube corresponded to a zigzag structure

with a length of 29.919 nm, an internal (8.0) radius of 0.31 nm, an outer radius (17.0) of 0.66 nm.

Clusters were 3 layers of LC molecules around a carbon nanotube. The distance between the planes

(OZ) was 0.4 nm PEF and 0.5 nm PEK, by OY 1.6 nm for all molecules (this direction coincides

with the direction of the director and the axis of the carbon nanotube) displacement along this axis

between neighboring molecules 0, 7 nm.Neighboring LC molecules were located antiparallel to

each other. The distance along the arc (OX) is 0.7 nm. The fullerene C60 molecules were arranged

in two layers around the carbon nanotube: the nearest molecules in the layer were shifted in OY by

0.7 nm, the arc distance (OX) was 1 nm, from the surface of the carbon nanotube to the center of

the nearest molecule - 1 nm and between the centers of neighboring nanotubes molecules of

different series - 1 nm. In the inner layer contains 10, in the outer layer - 16 molecules of fullerenes.

The distance between the fullerene molecule and the nearest LC molecule was 2 nm. The C-C

distance in the carbon nanotube was 1.421 Ǻ. The carbon nanotube was "frozen", and the fullerene

molecules were not "frozen", that is, they were simulated, as well as the LC molecules.

To simulate the behavior of these compounds, the molecular dynamics method based on the

GROMACS program [12], version 3.3.1, was used in the approximation of the liquid aggregate

state [13-15]. At modeling the NPT ensemble is used. The cutoff radii of the dispersion and

Coulomb interactions were 2 nm. Sequential annealing in the heating mode was carried out.

Computer simulation was carried out for the case of a planar orientation of LC molecules with

respect to a carbon nanotube in the presence of an electric field. The annealing time at one

temperature was 10 ps, but the cluster was located in the same cell as the liquid aggregate state of

the system was realized, and the electric field strength was 1x107 V / m and directed both along the

axis of the carbon nanotube (Ey) and perpendicularly her (Ex). An input file was created to form a

cluster in which the distance between molecules, rows and cluster layers in the XYZ directions was

taken into account 10 cases of arrangement of system components relative to each other were

investigated (Table 1).

Table 1 - Structure and number of components of the system "CNT-C60-LC"

№ Location C: 60

relative to

CNTs

A

molecule

of LC

Numb

er of

LC

Numb

er of

С:60

Number of rows in layers Number

of

LCD in

a row

1 2 3

П1 centre PEK 612 26 12 17 22 12

П2 centre PEF 429 26 8 11 24 13

П3 end PEK 612 26 12 17 22 12

П4 end PEF 429 26 8 11 24 13

П5 centre - end PEK 561 52 12 17 22 11

П6 centre - end PEF 396 52 8 11 24 12

П7 end - centre -

end

PEK 510 78 12 17 22 10

П8 end - centre -

end

PEF 363 78 8 11 24 11

П9 end - end PEK 561 52 12 17 22 11

П10 end - end PEF 396 52 8 11 24 12

The technique for preparing and conducting experiments on computer modeling is described

[12-15].


.

2 Results and discussion

The results of the studies are presented in Figures 1-6.

PEK(Ex)

0

0,1

0,2

0,3

0,4

0,5

0,6

0,7

320 340 360

T,K

Syy

П1 П3 П5

П9 П7

PEK(Ey)

0

0,1

0,2

0,3

0,4

0,5

0,6

320 340 360

T,K

Syy

П1 П3 П5

П9 П7

Fig. 1. Temperature dependence of the order degree of PEK for various directions of the

electric field.

PEF(Ex)

0,15

0,17

0,19

0,21

0,23

0,25

0,27

0,29

0,31

0,33

0,35

295 315 335

T,K

Syy

П2 П4 П6

П10 П8

PEF(Ey)

0,19

0,21

0,23

0,25

0,27

0,29

0,31

0,33

295 315 335

T,K

Syy

П2 П4 П6

П10 П8

Fig. 2. Temperature dependence of the order degree of PEF for various directions of the

electric field.

As can be seen in Fig. 1, the order degree of PEK decreases with increasing temperature, and,

especially, in cases of spatial limitation of fullerene molecules by LC molecules (П5, П7, П10). The

direction of the electric field does not change this pattern. In the case of the polar molecule PEF

(Figure 2), the situation is complicated by the decay of dimers in the mesophase region [16]. This

leads to a loss of a monotonic decrease in the curves with increasing temperature. But here again the

spatial limitation of LC by fullerene molecules leads to a decrease in order


PEK(Ex)

4,25

4,3

4,35

4,4

4,45

4,5

4,55

4,6

320 330 340 350 360

Т, К

Sinf

П1 П3 П5

П9 П7

PEK(Ey)

4,25

4,3

4,35

4,4

4,45

4,5

4,55

4,6

320 330 340 350 360

Т, К

Sinf

П1 П3 П5

П9 П7

Fig.3. Temperature dependence of the information entropy PEK for various directions of the electric field.

PEF(Ex)

4,535

4,54

4,545

4,55

4,555

4,56

4,565

4,57

4,575

4,58

4,585

4,59

295 305 315 325 335

Т, К

Sinf

П2 П4 Р6

Р10 П8

PEF(Ey)

4,54

4,545

4,55

4,555

4,56

4,565

4,57

4,575

4,58

4,585

295 305 315 325 335

Т, К

Sinf

П2 П4 Р6

Р10 П8

Fig.4. Temperature dependence of the information entropy PEF for various directions of the electric field.

The temperature dependences of the information entropy of PEK and PEF (Figures 3 and 4)

are consistent with a change in the orderliness of these compounds.

Fig.5. Temperature dependence of the information entropy PEK for various directions of the electric field.

PEK(Ex)

80000

82000

84000

86000

88000

90000

92000

94000

96000

98000

320 330 340 350 360

T, K

Eb,kJ/mole

П1 П3 П5 П9 П7

PEK(Ey)

80000 82000 84000 86000 88000 90000 92000 94000 96000 98000

320 330 340 350 360

T, K

Eb, kJ/mole

П1 П3 П5 П9 П7


.

Fig.6. Temperature dependence of the information entropy PEF for various directions of the electric field.

A change of the configuration of the system under study shows that the restriction of LC to

fullerene molecules leads to a decrease in the ordering of the LC. This leads to a decrease in the

binding energy between the LC molecules (Figures 5 and 6). The analysis of the images of the

system under study shows that the components are stable in their initial positions under temperature

influence.

Conclusion

As is known, the results of many technological processes lead to a simultaneous combination

of different carbon nanostructures. We have various 10 combinations of fullerene molecules and a

carbon two-walled nanotube in the presence of nematic liquid crystals. Earlier, we showed that the

morphology of the combination of nanotubes strongly affects the behavior of liquid crystals.

Arylpropargyl esters of phenols were used as nematic liquid crystals. It was found that the

temperature dependences of the information entropy of the LC correlate with a change in the

orderliness of these compounds. It was found that the arrangement of fullerene molecules at the

ends of CNTs leads to a decrease in the orderliness of the LC.

REFERENCES

1 Iijima S. Helical microtubules of graphitic carbon. Nature. 1991, Vol. 354, pp. 56 – 58. 2 Dresselhaus M.S., Dresselhaus G., Eklund P.C. Science of Fullerenes and Carbon Nanotubes.

Academic Press, New York. 2000, 965 p. 3 Dierking I., Scalia D.G.I., Morales P. Liquid crystal-carbon nanotube dispersions. J. Appl. Phys. –

2005, Vol. 97, pp. 044309 – 11. 4 Basu R., Iannacchione G. Nematic anchoring on carbon nanotubes. J. Appl. Phys.Lett. 2009, Vol. 95,

pp. 183105-08. 5 Kamanina N.V. Reverse saturable absorption in fullerene-containing polyimides. Applicability of the

Forster model. Opt. Commun. 1999, Vol. 162, Issue 4–6, pp. 228 – 232. 6 Tu Y., Xiu P., Wan R., et.al. Water-mediated signal multiplication with Y-shaped carbon nanotubes.

Proc. Nation. Acad. Scien. USA. 2009, Vol. 106, pp. 18120 – 18124. 7 Zsoldos I., KakukGy., Janik J., et al. Set of carbon nanotube junctions. Diamond & Related Materials.

2005, Vol. 14, pp.763 – 765. 8 Agelmenev M.E., Muldakhmetov Z.M., Bratukhin S.M et al. Influence on the behavior of nematic

liquid crystals of a combination of 2 nano structures of different reliefs. Izv. NAN RK. Ser.Chym. i Tech. 2011, No. 6, pp. 8 – 13. [in Russian]

9 Agelmenev M.E., Muldakhmetov Z.M., Bratukhin S.M., et al. Influence of the kind of combination of carbon single-walled nanotubes on the behavior of smectic liquid crystals. Vestnik NAN RK. 2013. No. 1, pp.16 – 32. [in Russian]

PEF(Ex)

64000

66000

68000

70000

72000

74000

76000

78000

295 305 315 325 335

T, K

Eb,kJ/mole

П2 П4 П6

П10 П8

PEF(Ey)

64000

66000

68000

70000

72000

74000

76000

78000

295 305 315 325 335

T, K

Eb,kJ/mole

П2 П4 П6

П10 П8


10 Agelmenev M.E., Bazhikov K.T., Muldakhmetov Z.M., Sizykh M.Yu. Effect of the Nature of Halogen on the Acetylene Compounds. Russian J. Phys. Chem. 2002, Vol. 76, No. 10, pp. 1713 – 1714.

11 Muldakhmetov Z.M., Agelmenev M.E., Sovetov E.S. Effect of substituents on the mesomorphism of acetylene compounds. Russian J. Phys. Chem. 1999, Vol. 73, No. 11, pp. 1881 – 1882.

12 Van der Spoel D., Lindahl E., Hess B., et al. GROMACS User Manual version 3.3.1. Available at: www.GROMACS.org

13 Agelmenev M.E., Muldakhmetov Z.M., Bratukhin S.M., et al. The Dynamicsof Some Nematic Liquid Crystals. Mol. Crys.Liq. Cryst. 2008, Vol. 494, pp. 339 – 352.

14 Agelmenev M.E., Bratukhin S.M., Muldakhmetov Z.M., Polikarpov V.V. Mesogenic System Simulation in the Liquid State of Aggregation. Russian J. Phys.Chem. A. 2010, Vol.84, No.7, pp.1158–1162.

15 Agelmenev M.E. The modeling with free boundary. Mol. Crys.Liq. Cryst. 2011, Vol.545, No. 1, pp.190 – 203.

16 Agelmenev M.E., Muldakhmetov Z.M., Bratukhin S.M., et.al. The study of the effect of C60 fullerene molecules on the behavior of certain smectic liquid crystals. DAN NAN RK. 2013, No. 1, pp. 52 – 57. [in Russian]



.

UDC 57.013

MIGRATION OF OPTICAL EXCITED STATES OF THE MODIFIED

CHROMIUM COMPLEXES OF COLLAGEN

Kumekov S.E.1, Saitova N.K.1, Syrgaliyev E.O.2

1Hi-Tech Engineering Institute of Kazakh National Research Technical University named after K.I.Satpaev,

Almaty, Kazakhstan, [email protected] 2University of Power and Communication, Almaty, Kazakhstan

Photoluminescent properties of the collagen modified by chrome complexes are investigated. The

analysis of the spectra of a photoluminescence at excitation in ultra-violet area shows that intrinsic

photoluminescence of collagen undergoes a quenching with the increase of content of chromic

complexes. In the modified collagen luminescence ranges are also deformed with full quenching of

phenylalanine peak. The kinetics of decay of a photoluminescence of samples of the native and modified

collagen, samples of phenylalanine and a tyrosine is measured. With the increase of content of chrome

complexes in the modified collagen there is a redistribution of the dominating role of the radiating

centers of collagen from the phenylalanine residue to tyrosine residue.

Keywords: Photoluminescence, collagen, phenylalanine, tyrosine, chrome, quenching.

INTRODUCTION

In [1] were represented optical properties of native collagen. Optical properties of native

collagen are determined by presence of aromatic amino acids such as phenylalanine, tyrosine and

tryptophan. Earlier [2] it was shown that the fluorescence spectra of native collagen excited in the

near ultraviolet and visible regions have of excimer nature and are determined by presence of

phenylalanine, tyrosine. Recently in [3] were discussed the nature of fluorescence of carbon

containing nanostructured objects including collagen. In the present work, it was experimentally

found that when excitation of collagen occurs in the near ultraviolet region of the spectrum in the

presence of chromium complexes in the fibrous structure of collagen, the quenching of the excimer

fluorescence of collagen is observed. When the collagen is modified by chromium complexes, the

shape of the photoluminescence (PL) spectra, its half-width and the position of the maximum are

changed, and the screening of the exciting radiation by chromium complexes is the dominant

mechanism of quenching of collagen luminescence.

This circumstance is due to the fact that in the near ultraviolet region of the spectrum the

values of the absorption coefficient of light by impurity centers, chromium complexes, considerably

exceed the values of the absorption coefficients of the radiating collagen centers.

1. Materials and methods

Samples for the study of collagen modified with chromium complexes (CMCC) were prepared

according to the standard method for natural chrome tanned leathers [4]. As a control drug, a

sample of native collagen (NC) was used. Determination of chromium content in the samples

(CMCC) was carried out according to the method developed earlier [4]. The PL spectra and kinetics

were measured on a DFS-12 unit with an FEU-100. PL excitation was carried out by the emission

line of 337 nm of the nitrogen laser LGI-505. The measurements were carried out at room

temperature.



Below, we present experimental data of the effect of chromium complexes on the behavior of

excimer luminescence of collagen upon excitation in the near ultraviolet region of the spectrum.

Fig. 1 (a) shows the photoluminescence spectra of CMCC samples with different mass content of

chromium (in terms of chromium atom) with the ND spectrum. As can be seen from the figure, the

spectrum of native collagen is a broad band with two maxima at 384 and 417 nm.

An increase in the chromium content leads to deformation of the CMCC spectrum due to

quenching of the long-wave band with a maximum of 417 nm, and in the sample with a maximum

chromium content (1.1%), the PL spectrum is represented by one bell-shaped band with a maximum

at 384 nm. As it was shown earlier [3] aromatic residues of phenylalanine participates mainly in the

formation of PL spectra of collagen in the visible region of the spectrum with a maximum at 417

nm at the exciting the 337-nm line.

a) b)

Fig.1. PL spectra at ex = 337 nm of a-samples of CMCC with different chromium content:

NC 1-0%, 2-0.1%, 3-0.6%, 4-1.1%; b-phenylalanine (1) and tyrosine (2).

To establish the origin of the PL band of native collagen with a maximum at 384 nm, we

performed additional measurements of the shape of the PL spectra of preparations of phenylalanine

and tyrosine, whose aromatic residues can form excimer centers in the fibrous structure of collagen.

These experimental data are presented in Fig. 1 (b). Comparison with the spectra of PL preparations

of phenylalanine and tyrosine in Fig. 1b allows us to identify these maxima at 384 and 417 nm with

the maxima of the spectra of tyrosine and phenylalanine, respectively. Comparison of the curves

shown in Fig. 1 (a) and 1 (b), allows us to conclude that the ultraviolet luminescence band of

collagen with a maximum at 384 nm is due to the excimer luminescence of tyrosine residues.

An additional analytical characteristic for the identification of PL spectra is the measurement

of the kinetics of PL decay. Therefore, we measured the kinetics of the fluorescence decay of the

samples of NC, CMCC, phenylalanine and tyrosine preparations. It was shown in [3] that the

kinetics of tyrosine fluorescence is characterized by shorter times than for phenylalanine. The ones

shown in Fig. 2 (a) and 2 (b), the curves show that an increase in chromium in CMCC samples

leads to a transition from the "phenylalanine" kinetics of PL decay to "tyrosine" and, accordingly, to

a shortening of the characteristic PL damping time from 10 ns to 5 ns.

The obtained experimental data allow to draw a conclusion that in collagen there are two types

of excimer-forming centers - physical dimers formed by the residues of phenylalanine and tyrosine

residues.


.

In samples of CMCC with an increase in the chromium content, the dominant role of the

learning centers of collagen from the phenylalanine residue to the tyrosine residue is redistributed.

In the CMCC samples with the maximum chromium content (1.1%), the luminescence of the

phenylalanine "excimers" is completely extinguished.

2. The discussion of the results

To explain the experimental data obtained, we carried out the following analysis. It is known

[5-6] that chromium complexes almost do not absorb light in the near ultraviolet region (250-400

nm), but they have an intense wide characteristic absorption band from 400 to 500 nm.

Consequently, the redistribution of the dominant role of the radiating centers of collagen from the

phenylalanine residue to the tyrosine one is due precisely to the absorption characteristics of the

chromium complexes. The picture of the process can be represented as follows.

a) b)

Fig.2. The kinetics of PL decay at ex = 337 nm of CMCC a -samples with chromium content:

1-0%, 2-0.1%, 3-0.6%, 4-1.1%, 5-laser; b -phenylalanine (1) and tyrosine (2).

When the native collagens sample is illuminated, light quanta are absorbed by both

"phenylalanine" and “tyrosine” excimer-forming centers. The relaxation of the excited state of these

centers (decay of the excimer) leads to the formation of a luminescence of collagen. In the CMCC

samples, the visible luminescence of the "phenylalanine" excimers is absorbed (internal screening)

by chromium complexes, and at the maximum chromium concentration we observe complete

quenching of the luminescence of the "phenylalanine" excimers.

Conclusions

Investigation of the spectra and kinetics of PL decay of the native and collagen-modified

chromium complexes has made it possible to draw a conclusion about the mechanism of quenching

of luminescence in modified collagen consisting of energy migration from the phenylalanine to the

tyrosine center of luminescence.

The research of these objects is related to the prospects of application due to a unique

combination of a number of key properties including tunable photoluminescence, important for the

development of tunable lasers, as well as biomedical applications where photostability,

biocompatibility, molecular dimensions are essential, allowing a chemical connection with any

biomolecule, without jeopardizing its function.


ACKNOWLEDGEMENTS

The research was carried out within the framework of the grant of the Science Foundation of the

Republic of Kazakhstan No.1138205 in the direction “Rational use of natural resources”, 1242090.

REFERENCES

1 Sinichkin Yu.P., Kollias N., Zonios G., Utz S.R., Tuchin V.V. Back reflectance and fluorescence

spectroscopy of the human skin in vivo // In Handbook on Optical Biomedical Diagnostics and Imaging / Ed.

V.V. Tuchin – Bellingham, SPIE Press, 2002. - P. 725-785.

2 Volkov A.S., Kumekov S.E., Syrgaliev E.O., Chernyshov S.V. Photoluminescence and anti-stokes

emission of native collagen in visible range of the spectrum. Biophysics. 1991, No. 36 (5), pp.770 – 773.

3 Kumekov S.E., Saitova N.K., Syrgaliyev E.O. Spectra of photoluminescence of carboncontaining

nanostructured objects. Eurasian Physical technical journal. 2016, V. 13, No. 2 (26). pp. 69-73.

4 Strakhov I.P. et al. Chemistry and Technology of Skin and Fur. Moscow, Legprombytizdat, 1985,

496 p.

5 Bersooker I.B. Electronic structure and properties of coordination compounds. Chemistry,

Leningrad, 1986, 287 p.

6 Schlafer H. L Gausmann H., Witzke H. J. Correlation between the luminescence behavior of

octahedral chromium (III) complexes and the ligandfield strength. Chem. Phys.,

1967, v. 46, № 4, p. 1423-1425.



.

UDC 538.958

RESEARCH OF GRAPHITE AND ALUMINIUM PARTICLES

IN A POLYMER FILM MATRIX

Makhanov K.M., Ermaganbetov K.T., Ismailov Zh.T., Chirkova L.V., Amochaeva G.P., Omarova Zh.T., Askerbekova A.A.

Karaganda State University named after E.A. Buketov, Karaganda, Kazakhstan [email protected]

The paper presents the results of the development of a method for manufacturing graphite and

alumina films in a polymer matrix. The difficulties arising in the formation of films on the surface of

glass and aluminium substrates are determined. It is established that plastic is the best material for

substrates. The results of measuring the electrical parameters of the film resistance are presented. It

was found that with additional heating of the substrates, the films of graphite particles are made more

homogeneous. These films are stable to mechanical influences, as they do not break down on contact

with the measuring probes.

Keywords: graphite, thin films, polymer matrix, aluminum oxide,resistance, conductivity, nanoparticles

Introduction

Nowadays, carbon films are widely used in engineering and industry [1, 2]. There are various

methods for obtaining carbon films: magnetron sputtering of graphite [3-5], atomization of graphite

by an ion beam [6, 7], laser ablation of a target [8]. All of them require the creation of special

conditions with the use of complex and expensive equipment [9].

The aim of the work is to develop a method for obtaining graphite and alumina films in a

polymer matrix and to study their electro-physical parameters.

It was noted in [10, 11] that if a substance is mechanically cut to the smallest size, then in the

total mass of the particles obtained, some of them may have dimensions on the order of hundreds or

less than nanometers.

It is natural to assume that when obtained powder is dissolved, the rate of settling of the

particles and their distribution along the thickness of the solution will depend on the mass and

dimensions accordingly. First of all, the heaviest particles will drop to the bottom, the particles of

medium size (and mass) will sink to the bottom of the vessel at a lower speed, and the lightest will

be in the upper layers of the solvent, and may remain suspended for a longer time. Proceeding from

this, we proposed a simple [12] technique for the formation of films of graphite and alumina

particles on a solid surface (quartz glass).

An investigation of the absorption spectra of the initial solutions showed [13] that the optical

density of the solutions increases with increasing depth of sampling. Using the method described in

this paper, we obtained films of graphite and alumina particles on the surface of various substrates.

The results of the investigations are presented in [14]. It was found that the films obtained from

samples taken at different solution depths differ in the absorption density. The results of a study of

the microstructure of films with an electron microscope showed that the particle sizes increase with

increasing sampling depth.

The results presented in this paper are the next stage of the experimental work related to the

production of films of graphite particles, both on the surface of the polymer film and in the matrix

of polymer films (PVA).



1. Methods of forming films on surfaces of various substrates

1.1 The films formation on the surface of glass substrates

The first films in the polymer matrix were formed on the surface of glass substrates. To

achieve homogeneity of graphite films, without any chips or lumens, with close packing in a row,

we prepared polymeric solutions with different concentrations of graphite particles. The resulting

solutions were spread on the surface of the glass substrates. Until complete drying, the film was

aged for 10-12 hours. Then, using tweezers carefully removed from the surface of the substrates.

Repeated experiments using glass substrates showed that PVA films are fastened to their surfaces

rather tightly. And when they tried to remove them, the tapes burst. The result is shown in Figure 1.

Particularly strong sticking is observed for films with a high concentration of graphite.

Fig.1. Film obtained from the surface of a glass substrate.

The next part of prepared polymer solutions with graphite particles was partially applied to the

aluminium substrate and to the plastic substrate.

1.2 The films formation on the surface of aluminium substrates

Consider the situation with the use of aluminium substrates. The surface of the aluminium

substrate was pre-polished, then after chemical cleaning, it was washed under a stream of distilled

water. The films were applied as described above. At the end of the time to dry the time, we found

that the films from the aluminium surface exfoliate unevenly. That is, if the film is saturated with

graphite particles, then it does not exfoliate from the aluminium surface. In this case, the opposite

effect is observed for films with a lower concentration of graphite particles. As they dry up, the

films themselves exfoliate from the surface of the aluminium substrate.

Thus, experiments using glass and aluminium surfaces as substrates showed that the films

strongly stick. As a result the attempt to remove them leads to the destruction of the integrity of

these films. In the case of an aluminium substrate, films are destroyed where the concentration of

graphite particles are high. In this case, an interesting picture is observed, the graphite powder

combines into local groups and forms islands, both on the surface of the polymer film and inside the

film. The lower part of these islets adheres to the surface of the aluminium substrate, and as a result,

it can no longer be torn off.

1.3 Formation of films on the surface and in the matrix of a polymer film

The next series of experiments was carried out using substrates made of plastic materials. It

was found that graphite polymer films, irrespective of the concentration of graphite particles, peel

well from the surface. In general, based on the results of the performed work, we found that the

graphite films in the polymer matrix most closely meet our requirements. The thickness of the films


.

does not exceed 200 nanometers, under mechanical influence the film does not collapse and, finally,

it is content with the flexible, which allows it to be shaped as desired. The appearance of graphite

films in PVA with a matrix is shown in Fig. 2.

Fig.2. Appearance of graphite films in a polymer matrix prepared by the first method.

The graphite films shown in Figures 2 and 3 were obtained in two ways. Films presented in

Fig. 2 were obtained by the method which consisted in the fact that the graphite particles were

applied to the polymer film from the outside. Let's consider this method in more detail. The

polymer film was pre-poured onto the surface of a plastic material. Then, the mechanically grinded

graphite particles were transferred to the surface of the polymer film by blowing out an external air

flow. After the entire mass of graphite powder settled on the surface of the polymer film, the top

was covered with a glass cap and left to dry. As can be seen from Fig. 2, the graphite particles are

distributed unevenly in the film. There is also the formation of local areas of accumulation of

particles in islands.

The second method consisted in that the particles of the harvested graphite were mixed in a

polymer solution. After thorough stirring, the solution dripped onto a pre-prepared surface. The

photo of the films prepared in the second way is shown in Figure 3.

Fig.3. Appearance of a graphite film in a polymer matrix prepared by the second method.


2. Discussion of results

As we see from this figure, the films obtained by the second method turned out to be most

uniform. The thickness of the films obtained also does not exceed 200 nanometres.

As in the case of the first films obtained on the surface of glass or quartz substrates, these films

in the polymer matrix were also measured for electrical resistance. However, unlike the previous

films, while measuring the resistance of these films, we found that there is no electrical connection.

Upon close examination of the surface of the films under an optical microscope, it was found that

most of the graphite particles are inside the polymer film, and a small part on its surface. As a

result, it turned out that the film visually looks uniform with a dense packing of particles, but in

reality consists of torn off from each other local areas. An attempt to eliminate this problem by

reducing the thickness of the polymer matrix has not been successful. The re-manufactured films,

when examined under an optical microscope, were identical to the previous ones. The thickness of

the polymer film decreased, but, however this was not enough, the graphite particles had much

smaller dimensions and, most importantly, they were stratified. While we assumed that

homogeneous particles in the matrix will tend to line up uniform rows and form a denser packing.

Thus, it turned out that the particles of graphite form a homogeneous layer, but these layers do not

bind to each other. It is possible that additional energy is not enough to further combine the

particles.

Based on these considerations, we decided to introduce changes in the procedure for the

production of films. It was necessary to create conditions for additional thermal heating of the

substrates. It was assumed that some of the heat would be transferred to the particles. With an

additional supply of thermal energy, the particles will be able to line up in a row.

The attempt to warm up the aluminium substrate failed. Even with a slight increase in

temperature, the film was deformed. The use of open fire resulted in immediate ignition of the films

on an aluminium substrate. In this regard, it was decided to use only plastic substrates with high

beads. The surface on which the polymer was buried was immersed in a container of hot water. In

this case, the part on which the polymer film dripped remained naturally from the upper side. The

procedure for manufacturing graphite films in a polymer matrix was as follows. A plastic box with

a flat surface is installed in the container. The capacity is filled with hot water to the level of the

side edges. Thus, the surface of the plastic box remains above the surface of the water. A prepared

polymer solution with graphite particles is added to the open part of the plastic surface. Within two

hours from the moment when the polymer film was filled, the plastic box, and therefore the polymer

matrix, is maintained at a high temperature (~ 60 ° C). Thus, supply of additional, external energy is

necessary for aligning graphite particles into homogeneous series. It was expected that we would

obtain a homogeneous, continuous layer of graphite particles.

Conclusion

Recently the carbon, particularly, a form of it as graphite, is one of the active area of research.

The interest is increased due to the discovery of nanotubes, fullerenes and monolayers of a graphite

crystal. It was found that films with a thickness of only a few atomic layers of graphite (graphene),

in their properties are a semimetal with a small overlap of the conduction band and the valence

band. Also, a significant field effect and ambipolar Hall effect were detected, which allows using an

applied external field not only to change the conductivity of the material, but also to change the

main type of charge carriers. The results stimulated further investigation of graphite films.

Observation of the field effect together with metallic conductivity allowed us to assume that

graphite films may be of interest for microelectronics and nanoelectronics.

Modern microelectronics tends to miniaturize. As existing technologies and materials approach

the limit of their capabilities, an active research of new materials and principles of operation of

devices is conducted. Semiconductor materials used in modern microelectronics have some


.

fundamental limitations. One of the main ones is the restriction of the concentration and mobility of

charge carriers. The use of all-metal transistors, that is, the use of metal as the main material of

microelectronics, would undoubtedly have a positive effect on the speed and other characteristics of

the devices. However, this idea encounters other obstacles: it is impossible to control the

conductivity of "thick" metal films due to the fact that the field is completely screened already at a

depth not exceeding a nanometer. Films of this thickness cannot be used for these purposes, as they

are extremely unstable.

Our studies of thin-film graphite have shown that the stability of these materials can be

achieved by forming in a polymer matrix. Investigations of the electrical resistance parameters of

films have shown that, on average, this value for films varies in the range from two hundred to three

hundred Ohms.

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Nanomaterials: Applications & Properties (NAP-2017). Zatoka, Ukraine, 2017, Vol. 2. pp. 111 – 114.



UDK 538.9

INVESTIGATION OF THE STRUCTURAL, OPTICAL AND

PHOTOCATALYTIC PROPERTIES OF TIO2 NANOTUBES

Ibrayev N.Kh., Serikov T.M., Zeinidenov A.K. Institute of Molecular Nanophotonics, Karaganda State University named after E.A. Buketov,

Karaganda, Kazakhstan, [email protected]

A method for the synthesis of transparent films based on TiO2 nanotubes has been developed that

possesses sufficient strength for use in photocatalysis. The obtained materials have an ordered

structure of cylindrical pores of controlled diameter with a narrow size distribution. The TiO2

nanotubes spectra were investigated. It is shown that the peaks of Raman spectra are characteristic

for a structure with anatase form. The calculation is based on the photocatalytic efficiency of

nanostructured TiO2 films.

Keywords: anodizing, electrochemical polishing, porous alumina, two-electrode electrochemical cell

Introduction

In recent years, there has been a growing interest in nanomaterials based on titanium dioxide in

connection with their unique physicochemical properties. This is due to the extensive use of TiO2

for various practical applications. Thus, nanomaterials based on titanium dioxide are used in

photocatalysis, solar energy, for cleaning water and air from organic contaminants, as well as for

the destruction of bacteria [1, 2].

Titanium dioxide has a wide forbidden band and its photocatalytic properties begin to appear

when it is irradiated in the ultraviolet region of the spectrum. It is known that the powdery particles

TiO2 (P25, Hombikat UV-100) have the greatest catalytic activity. It is believed that its high

activity is due to the effective separation of charge carriers at the interface between two

semiconductors [3]. Despite the fact that powder particles are highly efficient and inexpensive

photocatalysts, the work to produce TiO2 with improved photocatalytic properties continues [4].

Therefore, at present, to expand the scope of these catalysts, the main emphasis is on the creation of

thin films based on TiO2, since in this form TiO2 is more convenient to use for photocatalysis in a

variety of conditions [5].

In the present work the results of the developed technology for the production of thin-film

material based on titanium dioxide are presented, the structural, photophysical and photocatalytic

properties of the obtained films are studied.

1. Experimental procedure

Synthesis of TiO2 nanotubes was carried out under conditions involving three anodizing stages

at a voltage U = 80 V in a solution of NH4F. Titanium plates (99.99% purity) with a thickness of

250 μm and dimensions of 3.5 × 3.5 cm were used as the starting material. The process of self-

separation of TiO2 films in the third anodizing step is shown in Fig. 1.

The specific surface area of the alumina films was determined by the BET method (Brunauer,

Emmet, Teller). The pore volume and pore size distribution were determined from the isotherm of

adsorption and desorption of nitrogen in the «Sorbi MS» measuring complex (Russia). Before the

measurements, the samples were placed in a special calibrated flask made from a temperature

resistant glass of a special sample «Sintex» for continuous drying and release of samples from

moisture by heating and purging with an inert gas in the additional pre-preparation complex of

«SorbiPrep» samples. The microstructure of the samples was studied by SEM with field emission of



.

MIRA 3LMU (Tescan, Czech Republic). A carbon layer was applied to the surface of

nonconducting samples by thermal spraying on a Q150R ES unit (Quorum Technologies, England)

prior to their examination.

Fig.1. Self-separation process TiO2 films

The photocatalytic properties of TiO2 films were studied by photo degradation of dye

molecules of methylene blue (MG) adsorbed on the semiconductor surface.

2. Discussion of the results

The morphology of the surface and transverse cleavage of separated TiO2 films is shown in

Fig. 2. As can be seen from Fig. 2a, the resulting structure of the anodization surface layer is

characterized by a slender system of tightly fitting nanotubes with an internal diameter within 100

nm. On the lower side, the nanotubes are closed and have a hemispherical bottom (Fig. 2b). On the

transverse cleavage of the sample (Fig. 2c), parallel direct nanotubes are located perpendicular to

the surface with an external diameter of the order of 155-200 nm. The thickness of the separated

TiO2 film is 9.56 μm (Figure 2 d).

Fig.2. SEM image of TiO2 film.


According to the SEM data, the surface of the titanium oxide film is flat and does not contain

characteristic fragments of the endings of titanium dioxide nanotubes. A large area of the film is

shown on the micrograph (Figure 2a), it should be noted that there are no cracks and voids between

the channels. However, the microphotography of the cleavage reveals voids between individual

nanotubes (Figure 2c), such voids are found throughout the thickness of the layer of the porous

layer. The presence of voids can be explained by dissolving a layer of non-stoichiometric titanium

dioxide between the tubes in NH4F, as a result of the penetration of the electrolyte through cracks

or defects in the protective layer of TiO2. An estimate of the specific surface area of TiO2

nanotubes was carried out using the BET method at the Sorbi MS measuring complex (Meta,

Russia). The results obtained showed that the specific surface area of the TiO2 nanotubes obtained

was 55.3 ± 2.0 m2 / g.

Figure 3 shows micrographs of nanotubes synthesized at voltages of 50 V in electrolyte based

on ethylene glycol. The accelerating voltage was 200 kV, the maximum magnification of

microphotographs ×400,000. As can be seen from the figure, the outer and inner diameter of

nanotubes is the same over the entire length of the tubes, which indicates the constancy of the

potential in the anodizing process. The transmission electron microscopy data is in good agreement

with SEM data.

Fig.3. TEM image of TiO2 nanotubes

To determine the composition of TiO2 nanotubes, the elemental composition was studied by

the method of energy-dispersive spectral analysis (Figures 4a). The study of the elemental

composition of the films showed the presence of titanium and oxygen atoms. The insignificant

presence of carbon in the image indicates the presence of an admixture of organic compounds on

the surface of the film.

The insignificant presence of magnesium, fluorine, nickel and copper is associated with the

residues of the impurity from the electrolyte. Using the method of energy-dispersive X-ray

spectroscopy, micro-images of the distribution of chemical elements of TiO2 nanotubes were

obtained and maps of distributions of the main elements were constructed (Fig. 4b). Raman

scattering spectra (Raman scattering) of nanotubes are shown in Fig. 5. It can be seen from the

figure that 3 Eg-peaks can be observed in the Raman spectrum, which are located at 145, 197 and

639 cm-1, 2 B1g-peaks (398 and 518 cm-1). According to the published data [6], the observed

peaks are characteristic for Raman spectra of anatase at room temperature.


.

Fig.4. Energy dispersive analysis and distribution maps surface elements of TiO2 nanotubes

Fig.5. Raman spectra of TiO2 nanotube samples.

Figure 6 shows the absorption and luminescence spectra of separated TiO2 films. Figure 6a

shows that the absorption band of TiO2 films has a maximum at a wavelength of = 250 nm. In the

spectra of low-temperature (90 K) luminescence of TiO2 films, an intense band is observed in the

visible region with a maximum at a wavelength λ = 545 nm. The obtained luminescence spectra of

TiO2 are associated with the presence of oxygen vacancies in anatase TiO2 [6].

The kinetics of attenuation of the luminescence of TiO2 nanotubes is shown in Fig. 7. The

kinetics of the luminescence decay were measured with a pulsed spectro-fluorimeter with a

picosecond resolution and recording in a time-correlated photon count (Becker & Hikl, Germany).

The excitation of TiO2 nanotubes was carried out using a semiconductor laser with a λgen = 375 nm

generation wavelength with a pulse duration η = 40 ps. It can be seen from the figure that the kinetic

curve as a whole is a non-exponential function, but at the initial stage of decay the kinetic curve has

an exponential form of damping. The lifetimes of the excited states, calculated from the exponential

part of the TiO2 nanotube decay curves, were 2.4 ns.


Fig.6. Absorption and luminescence spectra nanotubes TiO2

Fig.7. Luminescence decay kinetics nanotubes TiO2

To evaluate the photocatalytic activity of nanotubes of TiO2 films, the photocatalytic

decomposition of the MG dye in TiO2 nanotubes was used. The sorption of methylene blue dye

molecules in nanotubes was carried out by keeping TiO2 films in an ethanol solution of phosphor

with an initial concentration С' = 10-5

mol / L for 5 hours, followed by drying the films in a drying

cabinet for 1 hour. Figure 8 shows the absorption spectra of MG in TiO2 nanotubes as a function of

the time of irradiation. It can be seen from the figure that when the MH lamp is irradiated with a

mercury lamp PRK-2 for 30 minutes, the optical density of the dye decreases by a factor of 2.

The process of degradation of the methylene blue dye can be represented as follows.

Irradiation with UV light leads to the generation of electron-hole (e– - h

+) pairs in the TiO2

nanostructure due to the absorption of a photon (process 1). Photogenerated electrons in the

conduction band of TiO2 interact with oxygen molecules adsorbed on TiO2, during which

superoxide radicals (О2–) are formed (process 2). In this case, holes in the valence band of TiO2

react with water molecules and contribute to the formation of hydroxyl radicals (OH •) (process 3).


.

Fig.8. Absorption spectra of methylene blue in the TiO2 film

Highly reactive hydroxyl radicals (OH •) and superoxide radicals (O2) react with a dye

molecule adsorbed on TiO2 nanostructures and lead to its degradation. During this reaction

discoloration of the dye solution is observed (processes 4 and 5).

(1)

(2)

(3)

OH + organic molecule → degradation product (4)

O-2 + organic molecule → degradation product (5)

The processes occurring during the photocatalytic oxidation of organic compounds are

schematically represented in Figure 9.

Fig.9. Photocatalytic oxidation scheme organic substances on the surface of TiO2

The photocatalytic efficiency of nanostructured TiO2 films in the model photodegradation

reaction of the methylene blue dye was determined by the equation:


0

0

A

AA , (6)

where A0 is the optical density of the dye without the photocatalyst, A is the optical density of

the dye with the photocatalyst.

The calculations carried out showed that when the dye is photodegraded without a catalyst, =

6.25%. In the case of TiO2 nanotubes, the photocatalytic efficiency was 51.8%.

Conclusion

Thus, the developed method allows to obtain TiO2 nanotube matrices with a highly ordered

structure and with prescribed geometric pore sizes. With scanning electron microscopy, it has been

found that the internal pore diameter is about 100 nm, and the distance between adjacent channels is

about 50 nm. The thickness of the films is 9.56 μm, and the specific surface area of the porous

alumina films, measured by capillary nitrogen condensation, is 55.3 m2 / g. The Raman spectra

obtained show that the TiO2 nanotubes obtained have an anatase structure. It was found that TiO2

nanotubes possess high photocatalytic activity.

Acknowledgment

This work was carried out with the financial support of the Ministry of Education and Science of the Kazakhstan Republic, Grant No. 0088/PCF.

REFERENCES

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Chem. 2000, Vol. 72, No. 1–2, pp. 53 – 65.

2 Jin R., Cao Y., Mirkin C.A., Kelly K L., Schatz G.C., Zheng J.G. Photoinduced conversion of silver

nanospheres to nanoprisms. Science. 2001, Vol. 294, pp. 1901–1903.

3 Gaddy G.A., Korchev A.S., McLain J.L., Slaten B.L., Steigerwalt E.S., Mills G. Light–induced

formation of silver particles and clusters in crosslinked PVA/PAA films. J. Phys. Chem. B. 2004, Vol. 108,

pp. 14850–14857.

4 Porel S., Singh S., Harsha S.S., Rao D.N., Radhakrishnan T.P. Nanoparticle–embedded polymer: in

situ synthesis, free–standing films with highly monodisperse silver nanoparticles and optical limiting. Chem.

Mater. 2005, Vol. 17, pp. 9–12.

5 Korchev A.S., Bozack M.J., Slaten B.L. et al. Polymer–initiated photogeneration of silver nano-

particles in SPEEK/PVA films: direct metal photopatterning. J. Am. Chem. Soc. 2004, Vol. 126, pp. 10–11.

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.

UDC 535.342, 535.371

INFLUENCE OF KI IMPURITY ON SPECTRAL-KINETIC PROPERTIES

OF POLY (9,9-DI-N-OCTYL FlUORENYL-2,7-DIYL) FILMS

Nurmakhanova A.K.1, Afanasyev D.A.1,2, Ibrayev N.Kh.1

1Institute of Molecular Nanophotonics, Karaganda State University named after E.A. Buketov, Kazakhstan

2 Institute of Applied Mathematics, Karaganda, Kazakhstan, [email protected]

The spectral-fluorescent properties of the semiconductor films of poly (9,9 – di -n-octylfluorenyl-

2,7 - diyl) (PFO) doped with KI impurity have been investigated. The addition of the KI salt leads to a

decrease in the degree of ordering of the PFO films. The complex nature of the dependence of the

photoelectronic processes in the polymer on the impurity concentration KI is determined from an

analysis of the values of the vibronic splitting, the Huang-Riesz factor, the concentration dependence of

the intensity and lifetime of the PFO fluorescence. The addition of KI in the polymer leads to an

increase in the concentration of excited triplet states in films. Analysis of the spectral-kinetic data of

annihilation delayed fluorescence and phosphorescence indicates an increase in the disorder of

polymer films with the addition of the KI salt.

Keywords: poly (9,9 – di -n-octylfluorenyl- 2,7 - diyl), KI salt, optical spectrum, fluorescence kinetics

Introduction

Interest in composite materials based on semiconductor polymers has grown with the

development of organic electronics and photovoltaics. This is due to the possibility of regulating the

optical and electrical properties of polymer composites (PC) [1-3]. Nanoparticles of metals [4, 5],

dyes [3], organic compounds organic compounds with a donor or acceptor properties relatively to

the polymer [6] often act as impurities for polymers. A chemical compounds, leading to the

appearance of the effect of an external heavy atom [7] use as an external impurity. This effect is due

to the enhancement of the inter combination transitions from the electron singlet state to the triplet

state under the action of the spin-orbit interaction [8].

Attention to the effect of an external heavy atom is associated with the possibility of increasing

the concentration of triplet excited states in semiconductor polymers. This can be used to increase

the efficiency of polymer solar cells [9, 10]. Also, this effect can be used in other applied problems,

for example, obtaining the electro-phosphorescence of organic films [11-13].

Adding an external heavy atom to a semiconductor polymer can not only change the speed and

efficiency of the various photophysical reactions, but also change the probability of formation of

free charge carriers in the polymer. Character external impact of heavy atoms on photoelectric

processes in semiconductor polymers remains researched insufficiently. The results of the

investigation of the influence of an external heavy atom on the spectral-luminescent properties of

films of poly (9,9-di-n-octylfluorenyl-2,7-diyl) (PFO) doped with an impurity of KI are given in

this paper.

1. Experimental part

PFO films doped with an inorganic impurity of KI salt are used in the work. The polymer was

used of Sigma-Aldrich and with a molecular weight Mw≥20000. The concentration of the impurity

in the film varied in the range from 0.1 to 1% by weight of the polymer. The films are made by

centrifugation. Thermal annealing of films in an inert atmosphere (Ar2) was performed to increase

the degree of ordering of the films.



Spectrophotometer Agilent Cary 300 was used for registration of the absorption spectra of the

films. The fluorescence spectra were measured on a Cary Eclipse spectro-fluorimeter of Agilent

company. Kinetics of fast luminescense of films was measured using a pulsed spectro-fluorometer

with picosecond resolution and registration with time-correlated photon counting mode (Becker &

Hickl). Excitation of fluorescence was performed pulsed semiconductor laser with a wavelength

λgen = 488 nm with full width at half maximum of pulse η = 80 ps.

The kinetics of delay fluorescence in the micro- and millisecond time range was measured in a

setup with registration in the photon counting mode [14-15]. The photoexcitation of the samples

was performed by the third harmonic of the neodymium laser LCS-DTL-374QT. The recording part

of the setup includes a photomultiplier with electronic unlocking H7421, a discriminator C8744 and

an electronic pulse counting board M8784 (Hamamatsu Photonics).


The absorption and fluorescence spectra of polymer composites (PC) PFO with KI additives

are measured. In the absorption spectrum of a pure PFO film, a band with a maximum at 380 nm

with an additional peak at 440 nm is observed (Figure 1, curve 1). The addition of KI to the

polymer results in a decrease and a peak shift at 435 nm. It is known that the absorption spectrum of

a highly ordered phase (β phase) PFO film has a pronounced vibronic structure with band maxima

at 435 nm and 400 nm [17, 18]. The absorption spectrum of a disordered polymer film has a broad

band with a maximum at 380 nm. The presence of a peak at 435 nm in the samples under study

indicates the presence of an ordered phase in the polymer film. Addition of the KI impurity in the

PFO leads to an increase in the disorder of the PC.

Using the technique given in [18], the fraction of the crystalline phase in the samples was

estimated. The results are shown in Table 1. Also, the increase in the disorder of PFO films with KI

addition is indicated by an increase in the absorption intensity in the region of 285 nm [18].

0.2

0.4

0.6

0.8

1

1.2

230 280 330 380 430 480

λ, nm

D/Dmax

1

2

3

4

a) b)

Fig.1. The normalized absorption spectra (a) and fluorescence (b) of PFO polymer films with admixture of

KI: 1- PFO; 2- PFO KI 0.1%; 3- PFO KI 0.5%; 4- PFO KI 1%.

From the absorption spectra of polymer films, the energy of the band gap (Eg) of the PFO

polymer was determined upon addition of an inorganic impurity. The results are shown in Table 1.

These results show that the main changes in the width of the band gap for unannealed polymer films

occur when a minimum impurity concentration KI is added. Further growth of the impurity

concentration does not change the width of the forbidden band. Thermal annealing in an inert

atmosphere leads to a significant change in the width of the band gap of the PFO polymer.


.

The greatest decrease is observed for a film without the addition of an impurity and with a low

impurity concentration (0.05%). For composite PFO films, there are three peaks in the fluorescence

spectrum with maxima at 440, 460, and 490 nm (Figure 1, b). The luminescent data show that the

glow of the samples under study is due to radiation from the crystalline phase of the PFO polymer

[18, 19]. As shown in [19], in the polymer PFO film in the presence of ordered and disordered

phases a significant singlet-singlet energy transfer from disordered polymer chains to ordered ones

is observed. Therefore, in the presence of an ordered phase of more than 7% from the total value of

the polymer is observed fluorescence only from β phase [17]. Spectral data on the fluorescence of

the samples (Figure 1, b) correspond to the values of the fraction of β phase in films obtained from

the absorption spectra (Table 1).

Table 1. Spectral and kinetic data of PC fluorescence PFO-KI

Sample The proportion of the crystalline

phase in the film (%)

Eg

(eV)

Vibronic splitting

(eV), ΔE

S-

factor

η, ps

PFO 0.23 2.555 0.146 0.95 510

PFO-KI

0.1% 0.10 2.555 0.143 0.86 500

PFO-KI

0.5% 0.15 2.740 0.147 0.66 496

PFO-KI 1% 0.15 2.695 0.141 0.86 413

Addition of an inorganic impurity results in shifts of the fluorescence spectra in the polymer

first to the short-wave region of the spectrum, Figure 3, b curve 3, and then, with increasing

impurity concentration KI, to the long-wave part of the spectrum (Figure 1, b curve 4). A shortwave

shift in the fluorescence maximum is associated with a decrease in the degree of ordering of the

film (Table 1). In this case, the long-wavelength shift of the fluorescence maximum of the PFO–

1% KI film is not related to the degree of ordering of the films.

The value of the vibronic splitting and the Huang-Riesz factor were

calculated for the fluorescence spectra from the formula [21-22]:

(1)

where S is the Huang-Riesz factor.

As shown in a number of papers [20, 21], the growth of the disorder of the PC should lead to

an increase in the Huang-Riesz factor (S). In our case, the growth of the disorder of the PC does not

lead to an increase in the value of S. In this case, there is no change in the magnitude of the vibronic

splitting ΔE observed in other works [22]. Thus, the addition of an impurity KI leads to complex

changes in the fluorescence properties of a PC based on a PFO polymer with an admixture of KI.

The addition of the KI salt also leads to a decrease in the intensity of the fluorescence (Figure

2). Significant quenching of the fluorescence is observed at a low concentration of KI-0.1%. A

further increase in the KI concentration leads to a decrease in the fluorescence intensity of the PC.

Also in Figure 2, the change in the fluorescence lifetime of a PC from the KI impurity concentration

in the nanosecond time range is reflected. The fluorescence lifetime (η) decreases with increasing

KI concentration. Graphs of the dependence of the intensity and lifetime of the PC fluorescence on

the impurity concentration have a nonlinear dependence (Figure 2). This indicates the complex

nature of the effect of KI impurity on the fluorescent properties of a PFO-based PC. When the

samples are cooled to the boiling point of liquid nitrogen, two bands with maxima at 440 and 580

nm are observed in the delayed fluorescence spectrum (Figure 2, b).


a) b)

Fig.2. Quenching of the intensity of the stationary fluorescence (1) and the lifetime (2) of the

fluorescence (η) by the impurity KI (a) and the long-term fluorescence spectra (b) of the PFO (1) and PFO KI

films 1% (2).

The spectra of delayed fluorescence of a PC with a maximum at 440 nm completely coincide

with the spectra of stationary fluorescence, shown in Fig. 3, b. As shown in the data of [23], the

delayed fluorescence at 440 nm is the annihilation delayed fluorescence (ADF) of the PFO. A

delayed fluorescence at 580 nm can be attributed to the phosphorescence of polymer [24].

Measurement of the temperature dependence of the delayed fluorescence of PFO showed that with

increasing temperature, the fluorescence intensity at 440 nm and 580 nm decreases. The glow with

a maximum of 580 nm is phosphorescence. It is interesting to compare the intensities of ADF and

phosphorescence in PFO and PFO-KI films. The comparison shows that the phosphorescence

intensity in the PFO-KI film is significantly increased in comparison with the fluorescence in the

PFO film.

Thus, the addition of KI to the polymer leads to a significant increase in the concentration of

excited triplet states in the PC. From the absorption spectra of the films, it follows that the addition

of KI to the polymer leads to an increase in the disorder of the films. Delayed fluorescence spectra

also indicate an increase in the disorder of polymer films, as seen from the shift in the short-wave

side of both the spectra of the ADF and the phosphorescence spectra of the PFO-KI sample. The

kinetics of PC fluorescence in the nanosecond time range was studied (Figure 3).

0

0.25

0.5

0.75

1

0 0.1 0.2 0.3 0.4 0.5t (ns)

I/Imax

1

2

43

5

a) b)

Fig.3. Dependence of the fluorescence kinetics of PFO (a) and logarithmic

fluorescence curves PFO (b) as a function of the impurity concentration KI:

1 - PFO; 2 – PFO - KI 0,1%; 3 – PFO-KI 0,5%; 4 – PFO-KI 1%; 5 – laser beam profile 375 nm.

-5

-4.5

-4

-3.5

-3

-2.5

-2

-1.5

-1

-0.5

0

0 0.1 0.2 0.3 0.4 0.5

t (ns)

Ln(I/I0)

14


.

The fluorescence kinetics was measured at a wavelength of 440 nm. Comparison of the form of

the PC fluorescence kinetics (Figure 3, a) with the laser radiation profile (BDL-375-SMC, Becker

and Hickle) shows that the curves coincide at the stage of growth of the fluorescence intensity and

at a time interval of 0.2 ns from the maximum of the fluorescence intensity.

This indicates that at this time interval the shape of the PFO fluorescence curves is formed by

the profile of the laser pulse. In this case, the addition of an impurity KI results in a shift of the

recorded fluorescence decay curve toward short times (Figure 3, a). This may indicate the

acceleration of the photographic processes occurring in the polymer film when KI is added in the

time range below the time range allowed by the experimental equipment. For a longer time range,

there is a monoexponential attenuation of the PFO fluorescence (Figure 3, b). The fluorescence

lifetime (η) was determined using SPCImage 3.9.4 software [24] and is shown in Table 1. The value

of η is in the range 0.4 – 0.5 ns and agrees well with the data obtained in other studies [18, 25-26].

An increase in the KI concentration in the film leads to a slight decrease in η (Table 1). From the

kinetic data obtained, it can be seen that the addition of the KI salt leads to an acceleration of the

photoprocesses both at the stage of increasing the fluorescence intensity (Figure 3, a) and for longer

signal acquisition times (Figure 3, b).

The fluorescence kinetics of PFO-KI films was studied in the micro- and millisecond time

range. The form of the fluorescence kinetics is shown in Figure 4. The general form of the kinetic

curve has an exponential form of damping. On the long-term part of the kinetic curves, having a

shape close to exponential, the lifetime of the fluorescence (η) was determined. Addition of the KI

impurity to the polymer film results in a slight drop in the lifetime of both the ADF and the

phosphorescence of the PFO (Table 2).

Table 2. The delayed luminescence parameters of PFO and PFO-KI films 1%

Polymer PFO PFO–KI

ηDF, ms 1.3 1.25

ηPHOS, ms 2.6 2.4

As can be seen from the spectral data, the impurity KI leads to an increase in the disorder of the

PFO films (Fig. 1 and 2). The degree of influence of the disorder of the films on the character of

migration of triplet excitations can be estimated using the percolation model developed in [27, 28].

In the percolation model, an important parameter is the parameter h, which characterizes the degree

of local inhomogeneity of the medium. The lower limit h=0 expresses the motion in a homogeneous

medium. The upper limit h=1 characterizes the motion in locally inhomogeneous clusters. To

determine the parameter, a plot is plotted for the dependence of ln(IDFI2

PHOS) on ln(t), where IDF is

the delayed fluorescence intensity of the sample, and IPHOS is the phosphorescence intensity. The tilt

angle determines the parameter h.

An analysis of the data obtained within the percolation model showed that for a time interval of

up to 200 μs, a linear dependence with the index h = 0.2 is observed for the PFO film. It shows on

the walk of a triplet exciton in a practically homogeneous medium. For the PFO-KI film, the

behavior of the ln(IDFI2

PHOS) curve versus ln(t) can be described using two linear dependences with

h=0.2 and h = 1 (Fig. 4). It shows that composite film has two structurally different phases. At the

initial instants of time after photoexcitation the dominant contribution in the intensity of the ADF is

provided by rapidly migrating excitons in the ordered phase. The kinetics of the ADF is determined

by the annihilation of triplets in the disordered phase at times greater than 30 μs.

Thus, from the data on the nature of the migration of electronic excited states in the

microsecond time range, it can be seen that the addition of an impurity of KI to the polymer leads to

an increase in the disorder of the film. This disorder has a large effect on the detection times above


50 μs after laser photoexcitation. The kinetic data are in good agreement with the spectral data on

delayed fluorescence and phosphorescence (Fig. 4, b).

Thus, analysis of ADF kinetic shows that the addition of an impurity of KI to the polymer

leads to an increase in the disorder of the film. The initial kinetics of the ADF is determined by pair

annihilation of triplet excitons in the ordered phase. The annihilation in the disordered phase

becomes dominant over time more than 30 μs. For increase the generation time of the electron-hole

pairs in the nanosecond time range, the PFO-KI sample was cooled 1% to a temperature of 100 K.

An analysis of the kinetics of fluorescence generation and quenching showed that at a low

temperature, the fluorescence generation intensity maximum shifted toward longer times from the

end of the action of the laser pulse (50 ps). This can be explained on the basis of Onsager's formula.

With decreasing temperature, the Onsager radius will increase (rOns are the characteristic distances

between the electron hole and the hole). The growth of rOns leads to an increase in the time after

which recombination fluorescence occurs.

-4

-3

-2

-1

0

0 0.3 0.6 0.9 1.2 1.5

t (ms)

Ln(I/I0)

1

2

43

a) b)

Fig.4. The delayed fluorescence kinetics (a) and description of the kinetics of fluorescence decay (b)

within the percolation model: a) kinetics of fluorescence (1, 3) and phosphorescence (2, 4) of PFO (1, 2) and

PFO + 1% KI (3, 4); b) 1 - PFO; 3 - PFO + 1% KI.

The analysis of the fluorescence damping curves of PFO and PFO-KI films of 1% at

temperatures of 300 K and 100 K showed that they can be described within the framework of the

empirical equation of E. Becquerel describing recombination fluorescence [29]. The comparison

showed that in the interval from 1.5 ns to the attenuation of fluorescence (3-3.5 ns), the

fluorescence kinetics is well described by a dependence of the form (2):

tkII

effect

0

1/

1

, (2)

where .

effectk

is the effective rate constant for the fluorescence decay of the film.

The .

effectk

constant, determined for the PFO-KI film, does not change its value with a

temperature change and is 17 * 10-9

(s-1

). While the value.

effectk

for the PFO film was 54 * 10-9

(s-1

).

Thus, the decay rate of the recombination fluorescence in the PFO film is higher compared to the

PFO-KI film. This can be attributed both to an increase in the concentration of defects in the PFO-

KI film and to a change in the main type of defects in the PFO polymer upon the addition of a

heavy atom. It is not ruled out that the increase in the concentration of triplet excited states in the

PFO-KI film has a significant influence on the recombination fluorescence. The time-resolved

fluorescence spectra of PFO and PFO-KI films were measured at 1% in the nanosecond time range.


.

Fig.5. Time-resolved fluorescence spectra of PFO.

At the growth stage of the kinetics of the fluorescence of the films (Figure 5), the spectrum

recorded for the ordered polymer phase with a maximum at 440 nm is observed. With increasing

registration time, the shape of the fluorescence spectrum changes and a fluorescence from the

amorphous phase of the film is observed on the decaying part of the kinetic curve. The main stages

of spectrum transformation are shown in Figure 5. Comparison of the time-resolved fluorescence

spectra of PFO and PFO-KI films 1% did not show any fundamental differences.

Conclusions

Spectral-luminescent properties of semiconductor films of PFO are investigated. The degree of

ordering of the PC films is determined from the absorption spectra. Addition of the KI salt results in

a decrease in the degree of ordering of the PFO films.

The magnitude of the vibronic splitting (ΔE) and the Huang-Riesz factor (S) were calculated

for fluorescence spectra. The increase in the disorder of the PC does not lead to an increase in the

value of S and does not lead to a change in the magnitude of the vibronic splitting ΔE.

The fluorescence kinetics of PFO-KI films was studied in the micro- and millisecond time

range. Addition of KI to the polymer leads to an increase in the disorder of the film, as can be seen

from the data on the nature of the migration of electronic excited states in the microsecond time

range. This disorder has a large effect on the detection times above 50 μs after laser photoexcitation.

The decay rate of the recombination fluorescence in the PFO film is higher compared to the

PFO-KI film. This can be attributed both to an increase in the concentration of defects in the PFO-

KI film, and to a change in the main type of defects in the PFO polymer upon the addition of a

heavy atom.

Acknowledgements This work was carried out with the financial support of the Ministry of Education and Science of the

Republic of Kazakhstan. .

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7 Berberan-Santos M.N. External heavy-atom effect on fluorescence kinetics. Phys.Chem.Comm. 2000, Vol. 5, No. 5, pp. 18 – 23.

8 McGlynn S.P., Azumi T., Kinoshita M. Molecular spectroscopy of the triplet state. Prentice-Hall, 1969, 434 p.

9 Tsoi W.C., James D.T., Buchaca E. Effects of a Heavy Atom on Molecular Order and Morphology in Conjugated Polymer:Fullerene Photovoltaic Blend Thin Films and Devices. ACS Nano. 2012, Vol. 6(11), pp. 9646 – 9656.

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Energetics. Thermophysics. Hydrodynamics. 87

UDC 502.064.43; 51-74

SLAG FORMATION MODELLING IN AN ENTRAINED-FLOW GASIFIER

Zageris G., Jakovics A., Geza V.

University of Latvia, Laboratory for mathematical modelling of environmental and technological processes, Zellu street 25, LV-1002, Riga, Latvia

Gasification processes are of great interest due to their generation of renewable energy in the form

of syngas from biodegradable waste. It is therefore important to study the factors that play a role in the

efficiency of gasification and the longevity of the machines in which gasification takes place. This study

focuses on the latter, aiming to optimize an entrained-flow gasifier by reducing slag formation on its

walls to reduce maintenance costs. A CFD mathematical model for an entrained-flow gasifier is

developed – the model of an actual gasifier is rendered in 3D and appropriately meshed. Then, the

turbulent gas flow in the gasifier is modeled with the realizable k-ε approach, taking devolatilization,

combustion and coal gasification in account. Various such simulations are conducted, obtaining results

for different air inlet positions and by tracking particles of varying sizes undergoing devolatilization

and gasification. The model identifies potential problematic zones where most particles collide with the

gasifier walls, indicating risk regions where ash deposits could most likely form. In conclusion, the

effects on the formation of an ash layer of air inlet positioning and particle size allowed in the main

gasifier tank are discussed, and viable solutions for decreasing the amount of undesirable deposits are

proposed. Additionally, an estimate on the impact of various factors such as temperature, gas

properties and gas content, and different forces acting on the particles undergoing gasification is given.

Keywords: Entrained-flow gasifier, gasification, slag formation, turbulence k-ε modelling

Introduction

Although biomass gasification is a well-known process, producers of gasifier equipment still

face certain problems. Ash melting and deposition phenomena are important problems which cause

the formation of a slag layer on equipment walls and may lead to a reliability problem due to

negative effects on wall heat transfer and chemical corrosion [1]. Furthermore, slagging is an

important phenomenon, but insufficiently investigated both experimentally and numerically. A

number of papers describe underlying processes, but linking between local variables of slag (e.g.

slag thickness, slag growth speed, slag movement under gravity forces etc.) and global variables of

the gas flow is still missing. Most modeling attempts are limited to one or two-dimensional models

[2], thus missing spatial behavior of slagging process. This paper aims to explain 3-D effects of

particle size and flow characteristics on the formation of slag on the walls of an entrained-flow

gasifier.

1. Description of the model

1.1 Geometry

The mathematical model is built on an existing, approximately eight meters high industrial

entrained flow gasifier, with dimensions, inlet pipe positions and inlet parameters taken from the

technical specification of the gasifier. The gasification process is modeled in 3D. There are two

types of geometries being analyzed – the whole gasifier in its entire height, and only the region

where the inlet pipes enter the gasifier. This is done to analyze the inlet zone more in detail, as

slagging occurs most intensely in that region.


Additionally, to determine how inlet pipe positioning affects slagging tendencies, a few

variations of the real inlet zone geometry are constructed, with inlet pipes at various angles, as well

as a tilted variant. The different 3D models can be seen in Fig. 1.

Fig.1. Gasifier geometries with different inlet pipe positioning

1.2. Gas mixture and flow

The gas inside the gasifier is modeled as incompressible. The flow regime of the gas mixture

inside the gasifier is turbulent, and the realizable k-ε turbulence model is used to account for such

behavior in the model.

At the bottom of both models, a gas mixture (CO – 45%, N2 – 26%, CO2 – 16%, H2O – 6%,

CH4 – 6%, H2 – 1%) at 873 °C temperature is introduced at a constant mass flow rate consistent

with operating conditions. The composition of this mixture was obtained from a separate

calculation. There is a stage the biomass undergoes before entering the gasification chamber – first,

it experiences a stage of devolatilization. This process was calculated separately, and the resultant

gas mixture was then applied to the main model. This gas flow drives the co-current flow of the

gasifier. Additionally, from every side inlet, a mixture of air and steam is introduced at 1073 °C,

also at a constant mass flow rate. The mixing of these two flow sources and the resultant velocity

field determines the behavior of particles as they travel through the gasifier.

As thermal effects are important for the process of gasification, the energy equation is also

enabled. Thus, heat transfer due to diffusion, species transfer, chemical reactions etc. is taken in

account. The heat flux through the gasifier walls is assumed to be zero.

1.3. Particles and gasification

Particles are introduced into the gasifier via the bottom at a constant mass flow rate. To

investigate the role of particle sizing in slagging tendencies, four particle sizes were chosen – 5 µm,

100 µm, 500 µm and 1 mm in diameter. The particles are made up of 80% coal and non-

combustibles. The process of devolatilization takes place before the particles enter the gasifier, so

volatile fraction is low. For all simulations, the mass flow rate of each type of particle is the same.

The particle trajectories are modeled using the Lagrangian approach. The forces governing

particle trajectory are as follows: inertial forces, gravity, thermophoretic force and a turbulence

random walk force (with the characteristic time scale taken 0.30 k/ε). The dominant forces in

trajectory determination are the forces of inertia and gravity. The thermophoretic force adds small

corrections, and the turbulence random walk model is enabled to account for small fluctuations of

the turbulent gas flow that disappear when doing numerical calculations over averaged time steps.

While the particles make their way through the gasifier, they also undergo chemical reactions

that produce syngas. Additionally, there are reactions that take place in the volume of the gas as

well. All reaction rates are modeled with the Arrhenius equation. The reactions taken in account are

summarized in Table 1.


Table 1. Summary of chemical reactions implemented in the model

Reaction type Reaction equation A E, J/kmol Reference

volumetric CO + 0.5O2 → CO2 2.239×1012

1.67×108 [3]

volumetric CO + H2O → CO2 + H2 9.87×108 3.1×10

7 [4]

volumetric CO + 3H2 → CH4 + H2O 5.12×10-14

2.73×104 [3]

volumetric H2 + CO2 → CO + H2O 1.785×1012

3.26×108

Equilibrium

with reaction #2

volumetric CH4 + 1.5 O2 → CO +

2H2O

5.012×1011

2×108 [5]

volumetric CH4 + H2O → CO + 3H2 5.922×108 2.09×10

8 [6]

surface C<s> + 0.5O2 → CO 300 1.3×108 [7]

surface C<s> + CO2 → 2CO 2224 2.2×108 [7]

surface C<s> + H2O → CO + H2 42.5 1.42×108 [7]

surface C<s> + 2H2 → CH4 1.62 1.5×108 [7]

The particles are decoupled from the flow – first, the flow fields are calculated, then the

particles trace through the acquired flow.


2.1. Particle behavior with no gasification reactions

To first see the isolated effect of the flow inside the gasifier tank on particle collisions with the

walls of the gasifier, calculations that omit chemical reactions were made. These calculations were

made on all geometry variants to see how inlet positioning can determine critical zones where slag

deposition is most intense. The obtained flow velocity fields can be seen in Fig. 2.

Fig. 2. Flow velocity fields for all geometry variations – from above (top) and from the side (bottom).

The left side scale is for the first three cases, the right side scale is for the latter two cases


When the inlets are positioned tangentially with respect to the walls, the flow tends to swirl in

the radial direction, but is mostly straight in the axial direction. In this regime, particles experience

a centrifugal force as they travel upwards through the gasifier, which plays a role in particle

collisions with the walls. When inlets are radial, secondary vortices appear in the axial cross-

section. Here, the particles are pulled inside these vortices and guided towards the walls – in result

we have intensive sedimentation effect.

Next, particle behavior in all models was analyzed. A simple wall collision model was used –

every particle that hit a wall was terminated, and the position and size of the particle was reported.

The obtained data is summarized in Table 2 and Fig. 3.

Table 2. Results for particle collision in the model with no chemical reactions

Model (refer to Fig. 1) a b c d e

Total collisions 1450000 1591463 1776187 1953891 758868

Total collisions, normalized 1.91 2.10 2.34 2.57 1

5 µm, % 5.3 9.5 10.7 2.4 2.8

100 µm, % 26.6 35.1 35.5 13.9 11.0

500 µm, % 47.5 39.6 36.9 47.6 38.3

1 mm, % 20.7 15.8 16.9 36.1 47.9

From the simulations, it is evident that the problematic slagging zones become more

pronounced as the inlets are made more radial. In particular, a spike in collisions occurring

immediately below the inlets arises once the inlets become radial (Fig. 3 d and e). It is also notable

that for tangential inlets (Fig. 3 a and b) the collision zones are broad, owing to the centripetal

forces that push transiting particles toward the walls. As the inlets are turned more radially, the

broad impact zones tend to become sharper and center around inlet zones due to secondary vortices

that form immediately below the inlets and push particles toward the problematic zone.

Furthermore, larger particles (500 µm and 1 mm) generally tend to collide with the walls at low

heights more than the smaller particles. This is especially evident in the tangential inlet

configuration (Fig 3. a, b, c). As the heavy particles travel through the gasifier slower than smaller

ones, they are exposed to the centrifugal forces for a longer time, allowing for collisions.

Conversely, the 100 µm particles collide least relative to the rest (see Table 2) – this is because the

small particles can pass the inlet zone before colliding with the walls at all.

An interesting dynamic occurs when the radial inlets are tilted (Fig. 3. e) – the total amount of

particles experiencing collisions is the lowest of all possible configurations, however, the collision

zone is very pronounced. In other words, there is a potential risk of forming a slag ring. To fully

argument whether slagging occurs at the walls, though, gasification reactions must be taken in

account and a more sophisticated trapping condition must be formulated for the particles.

2.2 Particle behavior with gasification reactions

Next, the full gasification model is enabled, allowing the gas and particles to chemically react

with the gases present as described previously. Also, a more adequate trapping condition is

formulated, based on the fusion temperature of the particles and conversion rate. The condition

depends on the state of both the particle and the wall [8, 9, 10]. The particle can be in either a

sticky state (above fusion temperature, particle conversion above critical value) or a non-sticky

state. Also, the fate of the particle depends on the Weber number (We), which shows the ratio


between inertial forces in the fluid and surface tension. There are different scenarios depending on

whether the Weber number is above or below a critical value (taken to be 1). Similarly, the wall is

deemed sticky if it is above the fusion temperature of the particle or if the impeding particle is

sticky. The subsequent scenarios are summarized in Table 3.

Fig. 3. Histogram of amount of particles hitting the walls depending on the height of impact (numeration

consistent with Fig. 1)

Table 3. Particle slagging conditions [8]

Sticky particle Non-sticky particle

We < 1 We > 1 We < 1 We > 1

Sticky wall Slagging Slagging Slagging Reflect

Non-sticky wall Slagging Reflect Reflect Reflect


With these conditions in place, a simulation was run. The flow fields were practically

unchanged relative to those depicted in Fig. 2. So, it is allowing conclude that gasification processes

do not dramatically change the flow characteristics. However, particle collisions are vastly

different. The amount of collisions decreases rapidly in this model, and the tangential models report

approximately 100 times more collisions than radial models. The temperature fields in Fig. 4, a, d

and e explain (confirm) this effect.

For the tangential cases, temperature spikes are located near the walls. In accord with the

particle sticking condition, this makes particles prone to slagging. Also, as previously explained,

large particles are mostly forced towards the walls in the tangential configurations due to centripetal

forces, further increasing the risk of excessive slag with large particle aggregation.

Conversely, in the radial cases, the temperature spikes are located in the middle, away from the

walls. This gives an inverse effect – the gas temperature near the walls is relatively low,

predominantly cooling the wall and particles, tending them towards non-sticky scenarios.

Fig.4. Temperature fields for various models with enabled gasification reactions

It is important to take in account gasification reactions, as they determine the heat distribution

inside the gasifier. As just shown, particle and wall temperature plays a large role in determining

whether slag will form, overriding the tendencies appearing just from the analysis of the gas flow

with no reactions. Thus, the probability of excessive slag deposition is also dependent on the

particular geometry of the gasifier, though it appears that in axially symmetrical cases tangential

inlets lead to temperature spikes near walls, significantly increasing the danger of slagging. In

order to avoid slagging, a radial configuration for inlets is recommended.

Conclusion

A model for gasification in an entrained-flow gasifier was created and run in two modes –

without the gasification chemical processes taking place, and then with the processes taken in

account. The first model was used to analyze the impact of the flow inside the gasifier on the

particles passing through it. It was determined that tangentially positioned inlets create a swirling

flow that gives rise to centripetal forces that push particles towards the walls. Smaller particles

experience this less as they travel through the gasifier quickly, but larger particles tend to collide

with the walls because of this. In radial inlet configurations, a secondary vortex arises that pushes

particles into a zone directly below the inlets.

In the second simulation run, gasification reactions are enabled and a more sophisticated

particle capturing condition is formulated. With these in place, a dramatic change is reported –

particles collided with walls far more in tangential configurations than radial ones.

This is explained by the temperature fields in the gasifiers – in tangential cases, the largest

temperatures are near the walls, while for radial cases the heat spikes are located in the middle.


Therefore, a tentative recommendation to reduce excessive slagging can be made – slagging is

decreased for gasifiers with axial symmetry if the inlets are positioned radially as opposed to a

tangential positioning.

ACKNOWLEDGEMENTS

This research was done with the financial support of European Regional Development Fund, Project “Development, optimization and sustainability evaluation of smart solutions for nearly zero energy

buildings in real climate conditions” (1.1.1.1/16/A/192).

REFERENCES

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Engineering Journal, 2011, Vol. 2, pp. 311 – 328.

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Mechanisms in an Entrained Flow Coal Gasifier. Energy Fuels, 2010, No. 24 (2), pp. 1170 – 1175.

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way coupling with CFD. Fuel, 2012, No. 97, pp. 457 – 466.

9 Ni J., Yu G., Guo Q., Zhou Z., Wang F. Submodel for Predicting Slag Deposition Formation in

Slagging Gasification Systems. Energy Fuels, 2011, Vol. 25, pp. 1004 – 1009.

10 Li S., Wu Y., Whitty K.J. Ash Deposition Behavior during Char-Slag Transition under Simulated

Gasification Conditions. Energy Fuels. 2010, Vol. 24, pp. 1868 – 1876.



UDC 531.226; 621.38

INVESTIGATION OF THE EFFECT OF THE CATALYST ON THE

COMPOSITION AND STRUCTURE OF PETROL FRACTION IN OIL

UNDER ELECTRIC HYDROPULSE PROCESSING

Satybaldin A.Zh., Aitpaeva Z.K., Ospanova D.A.

Karaganda State University named after E.A. Buketov, Karaganda, Kazakhstan, [email protected]

As a result of the complicated practical implementation of electric hydropulse processing of liquid

media, the mechanism of its effect on the properties of the water-organic dispersed system has not yet

been fully studied. In some cases, the electric hydropulse processing of a liquid mixture of water and

hydrocarbon makes it possible to facilitate the separation of light and middle fractions. The results of the

investigation of the impact of electric hydropulse effects on the properties of the obtained fractions are

presented in the article. As a result of the study, conditions facilitating the maximum reduction in the

kinematic viscosity of the Karazhanbas field oil have been established. The duration of the electric

hydropulse processing time during which the yield of light and middle fractions of high-viscosity oil

increases is established. The optimal parameters of high-viscosity oil processing are determined. Those

are the discharge voltage magnitude of a switching device and the capacitance of a capacitor bank.

Keywords: electro-hydro-pulse processing, dispersed product, structure, correlation coefficient, energy spectrum, dynamic equations.

Introduction

The rapid scientific-and-technological advance and high rates of development of various

branches of science and world economy in the XIX-XX centuries led to a sharp increase in the

consumption of various minerals, a special place among which was occupied by oil.

Growing competition in the oil and gas sector makes it necessary to improve the efficiency of

company work. One of the promising directions in achieving this result is the technical and

technological improvement of the oil treatment processes, such as oil gathering, water and gas

utilization, oil desalting at the oilfield [1, 2]. The parameters and results of the technological

procedure specification of oil refining and petroleum chemistry are determined by the quality of raw

hydrocarbons in processing, which in turn directly depends on the effectiveness of the methods of

its treatment and refining used. The current stage in the development of chemistry and technology

of hydrocarbons is characterized by a progressive deterioration in the properties and quality of the

processed oils due to increased water content, corrosive aggressiveness, sulfur and salt content, etc.

Chemical reagents for various purposes are used in the technological processes of preparing raw

materials for oil refining and petroleum chemistry; but in abnormal operating conditions traditional

chemical methods and standard technologies are not sufficiently effective in many cases. In the

process of oil extraction, transportation and storage, a number of problems arise, the solution of

which requires deep understanding of mechanisms of the structure formation [2].

These include the formation of asphaltene sediments in tanks and pipes, high values of

viscosity-temperature properties of paraffinic and high-viscosity index oil [2, 3]. One of the

foreground tasks of the development of science and technology is the enhancement of chemical and

technical processes and increase in efficiency of technical equipment. The basis of improving the

quality of products, increasing productivity and reducing energy costs for running chemical

technology processes is the development of highly efficient technology equipment with optimal

energy density and specific consumption of materials, high level of effects on the processed

substance matter.



1. Statement of the problem

Along with chemical methods for processing and improving the physical and chemical

characteristics of heavy oils, a number of physical methods are used to impact on oil and water-

organic mixtures, including their processing using electric hydropulse (EHP) treatment, which in

some cases improves their properties and facilitates separation of light and medium fractions. EHP

discharge in a high-molecular hydrocarbon medium causes the destruction of a continuous chain; in

this case it breaks the bonds between the different parts of a molecule, and also causes a change in

the structural viscosity, that is, a temporary breaking of Van der Waals bonds. Under electro-

hydraulic shock waves, which cause a process of cavitation of quite a great intensive rate, during a

long period of time, C-C bonds are broken in paraffin molecules. As a result, changes in the

physical and chemical composition (reduction in molecular weight, crystallization temperature, etc.)

and the properties of the petroleum products (viscosity, density, flash temperature, etc.). In the

process of impulsive cavitation treatment of oil and petroleum products, the energy released at

cavitation bubble collapse is used to break chemical bonds between the atoms of large molecules of

hydrocarbon compounds.

The C-H dissociation energy changes dependening on the molecular weight and the molecule

structure within the range of 322 ... 435 kJ/mole, and the C-C dissociation energy is in the range of

250 ... 348 kJ/mole. When the C-H bond is broken, monoatomic hydrogen rebounds from the

hydrocarbon molecule, and when the C-C bond is broken, the hydrocarbon molecule breaks into

two uneven parts. At electric hydro-pulse oil treatment, the destruction of the molecules takes place,

which was caused by micro-cracking of the molecules and the processes of ionization. As the result

of these processes, the "activated" particles, such as ions, radicals, ionic-radicals, etc. are

accumulated in the system.

In this regard, the study of EHP processing as a method of preparing hydrocarbon raw

materials for further processing seems relevant. The results of analyses presented in the articles [5,

6] and the development of this technology show that the EHP discharge in oil increases the rate of

hydrogenation and hydrogenolysis reaction. This makes for improvement of facilities for electric

hydro-pulse processing and the feasibility study and prospects of its further development [4].

2. The results of experimental studies

In the laboratory of hydrodynamics and heat transfer of the Department of Engineering

Thermophysics named after Prof. Zh.S. Akylbaev and in the laboratory of chemical technology and

ecology of the chemical faculty, a number of experimental works on distillation and study of the

impact of the EHP discharge effect and the amount of catalyst on the individual hydrocarbon

composition of a gasoline fraction of HV oil from the Karazhanbas field [5-7] were carried out.

2.1 Change in the rheological properties of oil

Karazhanbas oil is the most viscous one among the known oils of Western Kazakhstan; the

elemental composition of oil is the following (mass%): C – 84.09; H – 12.5; N – 2.14; О – 0,88; S

– 0.39. The oil is highly resinous, sour, and it is characterized by a low yield of light fractions.

Presented in this paper, the results of study on the effect of the discrete EHP treatment on the

rheological properties of a number of paraffin oils make for a more detailed assessment of the

dynamics of structural and mechanical changes in oil dispersed systems after external action. Figure

1 shows the effect of EHP treatment on the kinematic viscosity of oil before and after processing.

Numerous experiments show that at an interelectrode distance of 4 to 8 mm EHP discharges act on

the physicochemical structure of oil causing change in the rheological properties of the suspension.

Before the EHP processing, the kinematic viscosity of the oil at a temperature of 30°C was 550

mm2/s (Fig. 1), after EHP processing its viscosity at the same temperature decreased to 400 mm

2/s.


Fig.1. Effect of temperature on the kinematic viscosity of oil before and after processing by electric

hydropulse treatment

Thus, the obtained results of the study show that decrease in the kinematic viscosity value of

high-viscosity oil (HVO) of the Karazhanbas field takes place when the distance between the

discharger and the electrode in the processing cell is from 4 to 8 mm. The duration of the processing

time by EHP treatment increases the yield of light and medium HVO fractions for an exposure time

in the range of 4 to 8 minutes. Then discharge voltage of the switching device is 10 kV, the capacity

of the capacitor bank is 0.1 μF.

Later, the effect of catalyst additions on the individual hydrocarbon composition of the

gasoline fraction of HVO before and after electric hydropulse processing was determined. Figures 2

(a, b) show the effect of the dependence of the addition of the pyrite catalyst from 1% to 5% on the

individual hydrogenates of the diene and cyclodiene before and after the electric hydropulse

processing.

a) b) Fig.2. Diene and cyclodiene composition of oil at different catalyst contents:

a) before and b) after the electric hydropulse processing

It is apparent that before the processing and without the addition of a pyrite catalyst to HVO,

the individual hydrogenates included dienes of 0.7% and cyclodiene of 0.4% (Fig. 2a). After

addition of the pyrite catalyst (Fig. 2b) and electric hydropulse processing of individual

hydrogenators, the dienes increased from 0.7% to 3.8% and cyclodiens from 0.4% to 2%.

Figure 3 shows the dependence of the percental additive of a high-viscosity oil catalyst from

1% to 5% to the group composition of paraffin, cycloparaffin, olefin and to aromatic hydrocarbons

before and after electric hydropulse processing.


a) b)

Fig.3. Paraffinic, cycloparaffinic, olefinic, aromatic and hydrocarbon oil compositions with different catalyst

contents: a) before and b) after the electric hydropulse processing

As can be seen in Figure 3a, before processing of the high-viscosity oil by the EHP treatment,

the group composition of the hydrogenation showed paraffin of 3%, cycloparaffin of 0.75%, olefin

of 0.9% and aromatic hydrocarbon of 0.8%. After the EHP processing of high viscosity oil and

addition of a pyrite catalyst up to 5% the individual composition of the hydrogenate changed:

paraffin of 80%, cycloparaffin of 20%, olefin of 17%, aromatic hydrocarbons by 20%.

2.2 Change in the structure

Then we studied photographs taken with the help of an electronic scanning microscope BS-340

of the Tesla company. The photographs show changes in the microstructure of the light fraction of

high-viscosity oil before and after EHP processing. Figure 4 shows the structure of crude oil from

the Karazhanbas field.

Fig.4. The microstructure of Karazhanbas oil before the electric hydropulse processing, magnified

by 200 times

It can be seen in the photograph that before the EHP processing and without the addition of the

pyrite catalyst, microstructures remain undeformed and possess sharp angles. The experiments

aided to determine the effect of the amount of catalyst on the individual hydrocarbon composition

of the gasoline fraction of HV oil after EHP processing. Figure 5 shows photographs of the

Karazhanbas oil microstructure with different contents of the pyrite catalyst. As can be seen in

Figures 5 (a, b, c), after oil processing using EHP treatment with catalytic additives from 1 to 5%,

the degree of fineness of the solid phase sharply decreases, and complete dispersion of the catalytic

additives is observed.


a) b)

с)

Fig.5. Photos of structure of the Karazhanbas oil with various content of the

catalyst after electric hydropulse processing: a) 1%; b) 3%; c) 5%.

A phase analysis of solid residues showed that during processing using EHP in a mixture

consisting of oil and a catalytic additive of pyrite, the latter generates to pyrrhotine.

Conclusion

The results of the analysis of solid residues obtained by an electron microscope confirm the

published data [7] that during the regeneration process of pyrite to pyrrhotine hydrogen sulfide is

formed, which in turn begins to disintegrate on the surface of the formed pyrrhotine into two active

hydrogenating radicals: hydrogen H and hydrogen sulphide HS.

Thus, the obtained results allowed us to determine the optimal experimental conditions, the

effect of the amount of catalyst additive on the group and individual hydrocarbon composition of

light and middle fractions obtained from HVO after preliminary processing by EHP treatment. The

conducted tests allowed us to establish that the EHP treatment has a number of advantages over the

other wave methods. First of all, this is a more economical method, allowing to carry out the

process in continuous-flow mode and being the most acceptable under production conditions. In

addition, it provides a higher yield of light fractions, a high degree of processing of raw

hydrocarbons for their further transportation.

ACKNOWLEDGEMENTS

The work was carried out within the framework of the project (grant of MES RK) No. 1172 "Electrohydropulse technology of oil sludge and oil-containing technogenic raw materials processing ".

REFERENCES

1 Nadirov N.K. Oil and Gas of Kazakhstan. Almaty: The White, 1995, 163 p. [in Russian]

2 Unger F.G., Andreeva L.N. Fundamental aspects of petroleum chemistry. Nature of resins and

asphaltenes. Novosibirsk: Science, 1995, 88 p. [in Russian]

3 Fuchs G.I. Viscosity and plasticity of petroleum products. Moscow-Leningrad, 1951, 107p. [in

Russian]


4 Arsenyev V.V. To the theory of the development of a pulsed electric discharge channel in a liquid

medium. In the book .: Breakdown of dielectrics and semiconductors. Leningrad, Energy 1964, pp. 199 -

206. [in Russian]

5 Satybaldin A.Zh., Baykenov MI, Tanasheva NK, Esimbek M., Sadenova K.K., Bulkairova G.A.

Investigation of the influence of electrohydropulse shock waves on the rheological properties of oil sludge

formed on the surface of the Atasu-Alashankou oil pipeline. Proceeding of the LVIII Intern. scientific and

practical conference "Technical sciences - from theory to practice". Novosibirsk, 2016, No. 25 (53), pp. 82 -

89. [in Russian]

6 Kazhigali D.A., Sagimbekova M.N., Ramazan A.O. Influence of the electrohydropulse effect on the

physicochemical structure of oil sludge and oil-bearing technogenic raw materials. Proceedings of the

regional scientific and practical conference "Buketov Readings-2016". Karaganda, 2016, pp. 147 - 150. [in

Russian]

7 Gagarin S.G. Fundamental research on innovations in the chemical technology of coal in China.

Coke and Chemistry. 2007, No. 3, pp. 13 – 15.



UDC 532.517.4

EXPERIMENTAL STUDY OF COMPLEX CURRENTS

(THREE-DIMENSIONAL JET AND BODY WAKE)

Toleuov G., Issatayev M.S., Seidulla Zh.K.

Scientific Research Institute of Experimental and Theoretical Physics (IETP), Almaty,

[email protected]

The studies of the heat transfer of a finite size streamlined surface were conducted. The

experimental results of the investigation of the large-scale formations development in complex

currents (body wake) are shown. The general patterns (analogy) of such flows with a three-

dimensional free jet are finding. The distribution of velocity fields in vortices and vortex clusters in

turbulent free three-dimensional jets had been identified as one of the varieties of complex jet

streams. A comparison of varieties of complex jet streams is given.

Keywords: autocorrelation function, vortex, large-scale vortices, body wake, three-dimensional free jet, vortex cluster, complex jet stream

Introduction

At present, more in-depth studies of the parameters of the vortex structures of different types of

flows are necessary because of changes in the approach to the nature of formation of turbulent flows

[1-5]. Also, some phenomena were observed in the process of mixing and transfer of heat in three-

dimensional jets and wakes formed during installation of finite length cylinders streamwise, with no

reasons given without studies of the vortex structure of these flows.

After the spectral and correlation analysis, generalized data on the scales and intensities of the

characteristic frequencies of the vortex structure were obtained. It was noted that degradation of the

vortex structures, propagating along the nozzle's larger and smaller sides, has different intensity

values in both cases. There was also a difference in flow rates observed. More detailed information

on the dynamics of the development of vortex structures can be obtained by using the phase

averaging technique in converting flow velocity and temperature signals.

In this paper an attempt to understand the physics of the mentioned above effects is made by

deeper investigation of vortex structures which are formed at the initial and transitional parts of the

three-dimensional jet and wakes behind the cylinders of finite length.

1. Experimental technique

Experiments on the study of free turbulent jets were carried out on the apparatus shown in

Fig.1. To measure the average speed and dynamic pressure, a Pitot 8 tube and MMN-240 micro-

manometer 12 are used, as well as the equipment, earlier developed by RIETP employees at al-

Farabi KazNU. It includes a two-channel thermo-anemometric system with a linearized output

speed signal, a temperature transducer, an inductive pressure transducer and a phase-selector unit.

The measurement of the pulsation characteristics of velocity is made using the above-

mentioned thermo-anemometric system using the phase selector. In the process of experiments,

automatic recording of autocorrelation functions of velocity pulsation is performed using X6-4-type

digital correlator, which is used in experiments.

Adjustment of synchronous illumination phase is carried out using a phase sampler. The sensor

position and illumination phase are adjusted so that the sensitive part of the sensor is on the motion

line of the vortex centers. Then registration system and automatic recording of probability



distribution functions and correlation function is launched. Simultaneously, a memory oscilloscope

is launched to record the oscillogram of the signal under study.

Visualization of the flow for the purpose of observing the evolution of vortex clusters is carried

out with the help of IAB-451 shadow device, in whose testing section the investigated region of the

flow was located. During the experiment using x-y recorder equipped with auxiliary devices, the

dynamic and thermal characteristics are recorded in the form of spatial distributions.

Displacement of the Pitot tube and the sensors along the three axis of nozzle symmetry is

carried out with the help of a three-dimensional coordinate spacer. Since for a free jet the static

pressure is almost absent, the experiment in its essence reduces to measuring the velocity head. To

measure this pressure and velocity, two types of measuring nozzles are used. To determine mean

velocity values in a fixed point, starting from one gauge (x/b), total pressure Pitot tube with an inlet

diameter of 0.8 mm is used. When determining the pressure profiles on the nozzle cross section,

with regard to the boundary layer formed on the lateral inner nozzle surfaces, a microtube with a

flat top made of a thin-walled tube is used by flattening the measuring end.

Fig. 1. The scheme of experimental equipment:

1-fan; 2-vibration damping junction; 3-stilling chamber; 4-field mesh; 5- heated grid; 6-nozzle; 7-

speaker (N = 50 W); 8-Pitot tube; 9-sensor; 10-photorecorder; 11-illuminator; 12- MMH-240 brand

micromanometer; 13-inductive pressure transducer; 14-CTM-02-type block thermo-anemometric system;

15-strobe; 16-BEV-03phase selection block; 17-GZ-34 sound generator; 18- CB-13 universal memory

oscilloscope; 19-device for studying correlation characteristics of X6-4; 20-PDP4-002 two-coordinate

potentiometer; 21- LATR type auto-type transformer; 22-end plates; 23- Tepler IAB-451 shadow device;

24-differential amplifier.

Such a nozzle design ensures high accuracy of local pressure measuring in the boundary layer

with the smallest flow perturbations. The dimensions of the fore part of the microscope are 0.3 mm

x 1.5 mm. Wall thickness 0.05 mm. A simple and fairly reliable method of measuring velocities

and pressures with acoustic action is the counter Pitot tubes method. Practically the measuring


nozzle consists of two Pitot tubes fixed on a common assembly so that their spouts are directed

towards each other and slightly apart.

The recording of pressure and velocity is made using a MMN-240 type micromanometer or an

inductive pressure transducer, the flow diagram of which has been developed. The diagram contains

the following components: a measuring bridge, a G3-34 sound generator, an amplifier, an SV-13

oscillograph, two-coordinate recorder PDP4-002, a power supply unit. In the process of

experiments, the data will be adjusted by plotting a calibration curve to calculate the temperature

values (displacement of the recorder along y coordinate will be calibrated based on the mercury

thermometer readings).

In the experiments on the investigation of a finite size body wake, the working bodies, which

represent short cylinders with flat ends with different elongations, will be used. To measure

pressure distribution along the bodies’ surface, there are drainage holes drilled at equal distances

along the generating cylindrical part. By successively opening each hole, a complete picture of

pressure distribution across the cylinder surface can be obtained in longitudinal and transverse

streamlining.

The velocity field in the wake behind the cylinder is measured with a T-shaped nozzle. A

visual investigation of the flow past a short cylinder was carried out on the basis of the IAB-451

type device. The correlation properties of the vortex breakdown were measured using a digital BK-

OZU type correlator.

The diagram of experimental apparatus for measuring the distribution of temperature

comprises the following: copper-to-constantan thermocouple, digital voltmeter universal B7-21, x-

y- recorder PDP4-002. The circuit of the experimental apparatus for measuring the distribution of

temperature is the following constituent parts: copper-constant thermocouple, digital voltmeter

universal B7-21, two-coordinate recorder PDP4-002.

To measure temperature distribution of the jet, copper-constant thermocouple is used, the "hot"

junction of which is placed in the flow, and the other, the so-called "cold" junction, is at room

temperature. EMF thermocouples are measured with a digital voltmeter B7-21. The signal from the

thermocouple is also fed to PDP4-002 x-y recorder, where continuous records of temperature

changes along the axis of the string and in the cross sections are produced.

To measure the average heat exchange factor, copper cylinders with the same parameters as

in the flow aerodynamics study will be used. Heat transfer factors of the cylinders are determined

by the method of steady state of the first kind. Body temperature was measured by a copper-

constantan thermocouple, one of which is caulked into a cylinder, and the other one is blown over

by an airflow. The thermocouple voltage is measured by a digital B7-21 milivoltmeter.

When conducting experimental tests on free jets, nozzles with a quadrangular cross section of

the outlet with side proportions were used: λ = 1.65; 2.77; 5.07; 7.61; 11.0; 16.0; 25.2 and a round

nozzle (diameter = 22.5 mm). The values of the outlet cross section of all the nozzles were

approximately equal. In the study of flow past cylindrical bodies, working bodies were used, which

were short cylinders with flat and spherical ends with l/d elongation from 0.2 to 20.0.

2. Discussion of results

Using the available equipment, it was possible to trace and photograph the shadow image of

the flow by means of a pulsed flash of light synchronized with the vortex frequencies that are

formed in the initial and transition zones of the jet. The thermoelectric anemometer system was

used to determine arithmetic and pulsation characteristics of the flow velocity. A complete set of the

system was used, including electronic micromanometer and a phase averaging device, which made

it possible to measure the averaged periodic and chaotic components of the rapid pulsation.

A visual examination of the wake behind cylinders of different lengths in the thickening

section in the working part of the device with a shadow pointer and during the experiments on

determining the length was also carried out. For a more in-depth study of the relationship between


mixing processes and the dynamics of the development of vortex structures, the existing

experimental apparatus was modernized so that it was possible to synchronize the frequencies of

formation of the vortex structures and visualize the impulse flash in the investigated flow zone.

The results of measuring axial flow velocities in the jets leaving the nozzles with different

lateral sides in the output cross-section are shown in Fig. 2.

Data analysis indicates a zone of gradually decreasing flow velocity. This zone was detected in

front of the main zone, where the flow velocity drops to about ~x-1

. The lower the value of λ

becomes, the closer this zone is to the point of outflow. This dependence can be more accurately

tracked when the results are put out in the following form: Umi = f (λ) (Figure 3). Here, Umi is the

selected flow rate level.

Fig. 2. The nature of the change in the axial flow rate at various values:

λ = a/b, Uo = 20 m/s, where Uo is the axial flow velocity.

Fig. 3. The length of the section with equal flow velocity levels is shown

as a function of the parameter λ = a/b, with Uo = 20m/s.


Since the above-described zone has already been determined, it can be called the zone of

deformation termination of a three-dimensional jet, i.e. this zone is in front of the main zone, in

which there is no deformation of the jet, this zone extends further along the free and axially

symmetric scheme. Determining the autocorrelation functions of the longitudinal axial pulsations of

flow velocity in the investigated region, where deformation process is completed, proved the

existence of a negative maximum. The results of determining the Ri value in the jet at λ = 2.27 are

shown in Fig.4. The time corresponding to the value of the negative R maximum can be called the

half-period of the typical frequency nchar=1/ηchar of this periodically repeating process. In the above-

described case, this time equals 5.6×10-3

, and this value corresponds to a frequency of 89 Hz.

Fig. 4. Values of autocorrelation functions of speed oscillations flow along the jet axis at different

values of disturbance frequencies at Uo = 6.03 m/s; λ = 2.77; x/b = 10:

1 - in the undisturbed state; 2 - beginning of disturbance at a frequency of 50 Hz; 3 - 63; 4 - 70; 5 - 80;

6 - 89; 7 to 100; 8 - 120. The index e is an effective.

Obviously, disturbances frequency of 89 Hz corresponding to the ηchar period, because the

growth and decrease in frequency with respect to a given value with equal degrees of perturbation

leads to a decrease in Rt (Ume/Um) value (see Figure 4). This explains the presence of variability of

the flow velocity under the influence of perturbation and makes it possible to estimate perturbation

result. It should be taken into account that the change in the degree of the disturbance frequency and

the corresponding de / Uo ×ηchar value in the range of 0.25 – 0.36 results in a change of the result of

the action by only 10%. Here we have de = 2 (ab/π)0.5

, (a is the long side of the nozzle, b is the short

side of the nozzle, and de is the effective diameter). Therefore, it is recommended to take this

measurement interval as the area with the most pronounced disturbance.

Figure 5 shows the shadow photographs of the flow made from the small and large sides of the

nozzle in various stages of development, when the signal of the disturbance frequency turned out to

be in the visible spectrum. The shape of the vortex perturbation formed near the tip of the nozzle is

clearly seen in the images. It is also easy to see the initial phase of the vortex perturbation from the

larger side of the nozzle. This process continues until a vortex is formed in a 3D format, both sides

of which are at different cross sections of the jet.

The average instantaneous profiles of periodic and random components of flow velocity

fluctuations U" value, which could be detected using the phase averaging technique, prove the

existence of different levels of these quantities corresponding to the larger and smaller sides of the

nozzle. This difference for the U' value is shown in Figure 6. These data were obtained at two

different stages of vortex development. The upper lines correspond to the moment when the

measuring device passed through the center of the vortices, and the lower lines correspond to the

measurements between eddies.


For a comparative analysis with a three-dimensional jet, experimental investigations of the

flow past cylindrical bodies were conducted.

Fig. 5. Shadow images of the flow in a 3-dimensional jet format with perturbation frequency

corresponding to S = 0,27: Uo = 4,3 m/s; n = 60 Hz;

A, B - view from the small side of the nozzle; C, D - view from the larger side of the nozzle.

Fig. 6. Velocity pulsations wave component distribution diagram in disturbance:

Uo = 4.27m/c; n = 60Hz; S = 0.27;

1, 2 - dimensions of the cross-section in the center of the eddy; 3, 4 - between vortices

The values of correlation factors were determined at the time when the cylinder wake was

investigated. These measurements were taken using two devices placed at the two ends of the

cylinder near the section where the flow is detached from the surface. The obtained data are shown

in Fig.7. The positive value of the correlation factor in the range of 0<l/d< 12 proves the

symmetrical separation of eddies as they move away from the cylinder surface. The sign of the

correlation factor varies with the ratio l/d> 12.

The absolute value of the factor increases as the ratio l/d = 07, is reached, at least, when two

limiting walls are established at both ends in the presence of large l/d ratios. A negative R value

indicates the presence of an antisymmetric separation of eddies (T. Karman vortices table).


A shadow photograph of the flow with insignificantly heated cylinders, obtained using an

impulse flash, confirms the conclusion that is based on determination of correlation factors’ values.

Fig. 7. Factor of velocity fluctuation correlation expressed as the l/d function

It was mentioned above that have been discovered that some phenomena were observed in the

process of mixing and transfer of heat in three-dimensional jets and wakes formed during

installation of finite length cylinders streamwise, with no reasons given without studies of the

vortex structure of these flows.

One of the proofs of existence of such phenomena is the presence of a maximum in the

dependence of the length of the reciprocating flow zone on the aspect ratio parameter λ=l/d. This

dependence, resulting from the transformation, it is shown in Figure 8.

Fig. 8. Length of reciprocating flow zone in the wake of the cylinder, depicted as a λ= l/d parameter

A similar process of increasing the length of the original and transition zones with a certain

proportion between lengths of the lateral sides of the output cross-section is marked on three-

dimensional jets (analogy).

Conclusion

After the spectral and correlation analysis, generalized data on the scales and intensities of the

characteristic frequencies of the vortex structure were obtained. It was noted that degradation of the

vortex structures, propagating along the nozzle's larger and smaller sides, has different intensity

values in both cases. There was also a difference in flow rates observed. More detailed information

on the dynamics of the development of vortex structures can be obtained by using the phase

averaging technique in converting flow velocity and temperature signals.


Therefore, the presence of a maximum in the L/d = f (l/d) relation is directly linked to the

transformation of vortex separation and the processes of vortex formation, starting with a symmetric

vortex corresponding to the flow around the sphere and ending with a two-dimensional vortex

corresponding to the flow around the infinite length cylinder.

Acknowledgment The work was carried out within the framework of a project funded by the

Ministry of Education and Science of the Republic of Kazakhstan on the topic 3096/GF4 «Research of heat transfer and heat-and-mass exchange in complex jet flows»

REFERENCES

1 Vlasov E.V., Ginevsky A.S. Coherent Structures in Turbulent Jets and Wakes. Science an

Technology Summary. Mechanics of Liquid and Gas Series. Moscow, 1986, Vol. 20, pp. 3 –84. [in Russian]

2 Issatayev S.I., Toleuov G., Issatayev M.S., Bolysbekova Sh.A. Experimental Study of three-

Dimensional Turbulent Jets Flowing from a Nozzle with a Rectangular Outlet Cross Section. Engineering

and Physics Journal, 2016, Vol. 89, No.2, pp. 383 – 387. [in Russian]

3 Hussain A.K.M.F. Coherent structures and turbulence. J. Fluid Mech, 1986, Nо. 173, pp. 303 – 356.

4 Issatayev S.I., Tarasov S.B., Toleuov G., Issataev M.S, Bolysbekova Sh.A., Baigalikyzy B.

Dynamics of Vortex Perturbations at the Initial and Transitional Sections of Three-Dimensional Jets. Bulletin

of NAS RK. Physics and Mathematics Series. Almaty, 2015, No.3 (301), pp. 125 – 131. [in Russian]

5 Lhendup Namgyal and Joseph W. Hall. Coherent streamwise vortex structures in the near-field of

the three-dimensional wall jet. J. Fluid Eng., 2013, Vol. 135, No. 6, pp. 120 – 126.



UDC 621.311.24

VERTICAL–AXIAL TWO–ROTOR WIND POWER UNITS BIDARRIEUS-1

Yershin Sh.1, Yershina A.K. 2, Ydyryssova A.А.2

1 al-Farabi Kazakh National University, Almaty, Kazakhstan

2Kazakh State Women’s Teacher Training University, Almaty, Kazakhstan, [email protected]

The article is devoted to problems of modern wind energy. The technical characteristics and

advantages of the two-rotor wind powers Bidarrieus have been described. The design concept and

principle of operation of original vertically axial two-rotor semi-industrial specimens of Bidarrieus-1

are shown. It is proposed to use the independent principle of operation of rotating shafts connected to a

wind turbine, as a distinctive feature of the design of this power unit. This original design of

Bidarrieus-1 allows obtaining a high coefficient of wind energy use.

Keywords: two-rotor wind powers, Darrieus, Bidarrieus, vertically axial wind turbine, semi-industrial specimen, wind power utilization factor

Introduction

According report of the global wind energy industry development by the World Wind Energy

Association (WWEA), June 8, 2017[1] the worldwide wind capacity reached 486’661 MW by the

end of 2016. Out of which 54’846 MW were added in 2016, this represents a growth rate of 11,8 %

(17,2 % in 2015). All wind turbines installed worldwide by the end of 2016 can generate around 5

% of the world’s electricity demand.

To reduce the level of the greenhouse effect, for about 20 years, a group of Kazakhstan

scientists-enthusiasts of using the wind power have been developing vertical-axial units (Darrieus

type) with two coaxially arranged rotary shafts (two-rotor wind turbines) [2-8]. A detailed review of

the development of wind power in Kazakhstan, with an analysis of the characteristics of various

types of wind generators developed over the past 20 years, was given in [8]. Until now, these

developments are not implemented in a wide-scale production. In addition to objective reasons, this

is due to the fact that they are ineffective and can convert wind energy only in a narrow range of

speeds.

The proposed Darrieus type wind turbine designs are highly efficient. Up to now, three

versions of these units have been developed. As is known, Darrieus construction has a single rotary

shaft and the rectilinear span is related to two oppositely arranged working blades (see figure 1).

Spans and working blades can be shaped in the form of symmetrical wind profiles of NASA.

Rotation of the wind turbine takes place on account of lift action on working blades. The working

blade can be jointed with the rotary shaft with the help of a span or by the way of troposkino

(Figure 1b).

1. Two-rotor wind power unit Bidarrieus – 1.

The first version of two-rotor machines called Bidarrieus-1 is already a sufficiently well-

known wind power unit in Kazakhstan. To a certain extent, such wind power unit can be considered

as two Darrieus units inserted into one another and positioned at 900, so that spans are perpendicular

to each other [2-7].



a) b)

Fig.1. Darrieus wind turbine: a) with straight blades; b) of troposkino system (with curved blades).

At fig. 2 - 4 schematic constructive diagrams of Bidarrieus-1 wind turbine are shown. On the first of

them – option with direct cover blades (1) H-shaped rotor. Each of two coaxially located shafts (4) by

means of spans (2) are connected with symmetrically located pair of blades (1) which rotating create the

moment of force which is independently acts on "own" shaft. In this option both shafts have to rotate in

one direction with the same angular speed.

Fig.2. The schematic diagram of Bidarrieus-1 with direct wings (one-way rotation):

1 - blades, 2 - spans, 3 - case, 4 - shafts of rotation, 5 - bearing, = 90 0.


Fig.3. Schematic diagram of Bidarrieus-1 of troposkino system (one-way rotation).

Fig.4. The schematic diagram of design of Bidarrieus-1 wind turbine with blades troposkino (rotation of

shafts in different directions).

There is a special correcting device (clamp) maintaining an angle = 900 between the spans during

operation of Bidarrieus-1. In the figure 3 the operating scheme of WPP Bidarrieus-1 is the same, as in the

first case, but blades are executed in a form of "troposkino". There are the same designations, as in fig. 2.

( = 900). Stability of operation of the wind turbine is achieved by symmetric arrangement of blades. At

last, in the figure 4 - the design allowing rotation of shafts in different directions. There are the same

designations, as in fig. 3.


2. Semi-industrial specimen of Bidarrieus-1

At first, an acting laboratory model (Figure 5) was constructed and tested in an aerodynamic

tunnel. The acting model of wind power unit Bidarrieus-1 was constructed in a joint-stock SRI

“Gidropribor” (Uralsk). The sizes of the model are chosen so that it can be placed into the working

site of the aerodynamic tunnel of this institute. The work area of a wind tunnel has the ellipse form

with big axis located horizontally and equals to 2100 mm, and small axis of the ellipse makes-1200

mm. The working model had following sizes: total height is 785 mm; wingspan with four cover

blades on it is 800 mm.

Fig.5. Two-rotor Bidarrieus-1: a) an acting laboratory model of Bidarrieus-1;

b) Bidarrieus-1 model in the working site of the aerodynamic tunnel made on joint-stock SRI

“Gidropribor” Uralsk (a view from above).

Cover blades and spans have been made in a form of symmetric profile NASA-0021. The

chord of blades and spans is similar and equals to 32 mm, length of working blades - 550 mm,

length of wingspans - 400 mm. Each pair of blades was joined by mutually perpendicular spans.

Thus, four blades were placed at 900 from each other. A picture of the model of Darrieus wind

turbine is presented in Fig. 5a and b. To compare the values of wind power utilization factor ξ, the

model could work both under the conditions of Darrieus and Bidarrieus-1.

Being convinced of the efficiency of a two-rotor machine on the acting laboratory model, we

constructed a semi-industrial specimen of Bidarrieus-1 wind power unit (Figure 6).

Fig.6. A semi-industrial specimen Bidarrieus-1 working in the mode with opposite rotation.


The construction of a semi-industrial specimen of this unit allows the coaxially arranged shafts

to rotate in opposite directions. In this case, one two-contour electro-generator can be used. WPP

Bidarrieus-1 provides an output of electric power at the speed of 5-15 m/s. The device operates in a

wide interval of wind speed. The total height of WPP is 10.6 m, the weight is 800 kg. WPP is

installed on an easy base and in addition is fixed by means of wire ropes. Dimensions of rotors:

span of external rotor – 2 m, length of blade – 4.5 m, span of internal rotor – 1.7 m, blade length – 4

m. Blades profile - NASA-0021, blades chord – 0.3 m.

The proposed unit Bidarrieus-1 is placed into a casing and consists of two coaxially arranged

rotary shafts with which the working blades are jointed with the help of spans. A distinguishing

peculiarity in the construction of the unit is the use of the independent principle of operation of

rotary shafts jointed with the wind turbine and transmitting wind power to two electro-generators.

The tests of wind power unit Bidarrieus-1 showed that wind power utilization factor ξ is 40%

higher than that of Darrieus unit at equal capacities of the wind power unit. The value ξ reaches the

limiting value limited by Betz postulate and can even somewhat exceed it. The thing is that

Bidarrieus-1 consists of two usual Darrieus with the total sum of about 0.6. The invention protected

by patents of the Republic of Kazakhstan [3-5].

Conclusion

It is known that all wind power plants operate on the same principle: wind energy is converted

into rotational motion of the turbine and then into electricity. The main indicator of the

effectiveness of the wind turbine is wind power utilization factor ξ. From this point of view, the

most promising in Kazakhstan are wind turbines with a vertical axis of rotation, in particular rotary

or carousel type [9]. A distinguishing peculiarity in the construction of the proposed unit

Bidarrieus-1 is the use of the independence principle of operation of two coaxially arranged shafts

jointed with the turbine and transferring the wind power to two current generators. Thus, the power

of two direct current electro-generators is summed up. For centering coaxially arranged rotary

shafts are separated from each other with the help of bearings, this providing the possibility of their

independent rotation: in both concerted one and the same and opposite ways. These design features

of Bidarrieus-1 ensure its high efficiency and, accordingly, the prospects for using it in practice.

REFERENCES

1 World Wind Energy Association, June 8, 2017. Available at: http://www.wwindea.org/11961-2/ 2 The Kazakhstan Electricity Association Committee on Renewable Energy Sources. Febr. 24, 2016.

Available at: http://www.windenergy.kz

3 Yershin Sh.А. et al. Vertical axial compound wind turbine of carousel type. Preliminary patent No.20748 RK, F032D 9/00 (2006/01). Published on 16.02.2009, Bull. No. 2, 59 p.

4 Yershina А.К., Yershin Sh.А. et al. Bi-Darrieus wind turbine. Preliminary patent No. 19114 RK, F03D 3/06 (2006/01). Published on 15.02.2008, Bull. No. 2, 48p.

5 Yershina А.К., Yershin Sh.А., Manatbayev R.K. Wind motor. Patent RK No. 31662, F03D 3/06 (2006/01). Published on 15.11.2016, Bull. No.15, 6p.

6 Yershina А.К., Yershin Sh.А., Tulepbergenov A.К., Manatbayev R.K. Bi – Darrie wind turbine. Proceeding of the Intern. Conf. on Thermal and Environmental. ASME – ATI – UIT 2010. Issues in Energy Systems. Sorrento, Italу, 2010, рр. 615 – 619.

7 Yershina A.K., Yershin Sh.A., Manatbayev R.K., Kuykabaeva A.A., Tursynbayeva A.E., Kalassov N.B. А Bi-Darrieus-1 wind turbine. Proceeding of the 15

th Intern. Scient. Conf. «RE& IT – 2016», Smolyan

– Bulgaria, 2016, pp.1 – 8. 8 Yershina А.К., Nursadykova Zh.K., Borybaeva M.A. Analysis of development wind power

apparatus in Kazakhstan. Eurasian Physical Technical Journal, 2016, Vol.13, No. 2(26), рр. 99 – 106. 9 Wind power in Kazakhstan: ideas and perspectives, Febr. 21, 2013. Available at: https://www.zakon.

kz/4542663-vetrojenergetika-v-kazakhstane-idei-i.html



UDC 532.525.6

PHYSICAL MODELING THE UNSTEADY FLOW WITH WAKES

Suprun Tetiana

Institute of Engineering Thermophysics National Academy of Sciences of Ukraine (IET NASU), 2a Zhelyabova str., 03057, Kiev, Ukraine, [email protected]

The flow through blade channels in turbomachinery is unsteady due to wake from the blade rings

placed upstream. The hesitating cylinder and squirrel cage are the most spread generators for

modeling the unsteady flow with wakes. This paper is aimed at the comparison of characteristics of

hydrodynamic structure of external flow for two different wake generators. The special attention is

focused on development of the methods for dividing of the total longitudinal pulsation into turbulent

and nonstationary components and averaging of hydrodynamic external flow characteristics with

periodic nonstationarity by replacement of such a flow with shearless equivalent.

Keywords: Wakes, hesitating cylinder, squirrel cage generator, external flow structure, turbulent and nonstationary components.

INTRODUCTION

The flow entering the blade passages in turbomachines is highly unsteady as it contains airfoils

wakes, secondary flow generated by upstream stator with a few vortices e.g. horse shoe vortex,

blade tip leakage and finally it contains turbulence. This combination of periodic and random

disturbances has very strong impact on earlier boundary layer transition and significant

enhancement to the overall level of heat transfer. However, due to lack of understanding of these

unsteady effects, most turbine designs are at present time still based on steady flow analysis. In

order to allow further optimization at the performance of turbomachines it is therefore very

important to understand and to be able to predict the unsteady flow effects. The importance of wake

passing to the aerodynamics and heat transfer of downstream turbomachinery blades has motivated

a great deal of research projects in recent years.

Because of the above mentioned complexity of the flow in turbomachines the modeling of

wake in wind tunnel and the investigation of its influence on the boundary layer on a flat plate is

needed. It is necessary to note that there are different types of wake generators. For example,

authors [1-3] used squirrel cage as wake generator. In [4] measurements of wake-affected heat

transfer distributions on a flat plate are made by use of a wake generator that consists of a rotating

disk and several types of circular cylinders attached on the disk rim. Hesitating cylinders were used

for modeling flow with periodic unsteadiness in many works, in particular in the Institute of Fluid-

Flow Machinery of the Polish Academy of Sciences [5] and Institute of Engineering Thermophysics

(IET), Kiev [6]. Thus, as the literature review showed, the most popular wake generators are the

hesitating cylinderand squirrel cage. That is why these types of generator are used in present

experimental investigations for modeling the unsteady flow with wake.

1. Experimental technique

Experiments were carried out in the working part of the T-5 IET NASU open circuit

aerodynamic tunnel with 90х120х800 mm3 dimensions when velocity of an external flow was 9

m/s. A flat plate (2) was mounted in working section (1) asymmetrically at h =90 mm from top wall

(Fig.1). In order to eliminate separation at the leading edge of the plate the interceptor (5) at a

height of 60 mm was installed on the top wall at the end of working section.



For generating periodic unsteady wakes single hesitating at f =4.4 Hz cylinder d =3 mm was

located upstream of the plate at x = - 15 mm. The amplitude of cylinder motion was 20 mm from

the axis of the leading edge of the plate. The detailed information about this wake generator is

presented in [6].

The squirrel cage (3) with D=70 mm in the axis of cylinders (4) was installed at the entrance

into working part and consisted of 6 cylinders (d=3 mm, N=6) (Fig.1).The axis of rotation of the

generator was located upstream of the plate at x= - 50 mm and y=35 mm from the axis of the

leading edge of the plate. Speed of generator rotation was n = 50 rev / min, which corresponded to

the frequency of rotation of the cylinder f = 5Hz.

Fig.1. Sketch of the experimental installation

Steady wakes were produced by the same still squirrel cage which is situated in positions 1,

2 and 3 (Fig.2 a, b, c). Positions 2 and 3 correspond to squirrel cage turns ± 90 ° and 15 °

clockwise relative to position 1.

а) b) c)

Fig.2. Schemes for installing still squirrel cage.

The parameters of the internal structure of the external flow were measured by DISA-55M

hot-wire system. It is necessary to remark that in periodically disturbed flow total turbulence

intensity was measured including periodic and turbulent fluctuating components.



2.1. Improvement of measuring technique

Measurements of the periodically disturbed flow structure required improvements in the

technique for processing experimental data. For this purpose, the following methods were

developed: dividing of the total longitudinal pulsation into turbulent and nonstationary components

and averaging of hydrodynamic external flow characteristics with periodic nonstationarity.

For dividing total fluctuations ( eu ) into turbulent ( tu ) and nonstationary ( nu ) components the

additional measurements after still wake generator were conducted. The method of dividing was

based on two following assumptions: 1. rotation does not substantially influence on turbulent

component; 2. energies of disturbances of different nature are not correlated i.e. 2 2 2

e t nu u u .

It is known that wakes change the uniformity of the velocity distribution because of the

presence of defect and generate a nonuniform turbulence field in the free-stream ( y > ).To

describe such external flow, it is necessary to average the indicated hydrodynamic characteristics.

When implementing this procedure, the most important is the selection of the averaging region.

As shown in [6], in cases of still and hesitating cylinder the interaction between shearing

motion in the wake and boundary layer leads to formation the region with the uniform field of the

velocity eU =const. In this case the value eU is taking as a velocity of free-stream at forming of

boundary layer. In work [5] similar results that wakes do not change the uniformity of the velocity

distribution, but generate a non-uniform turbulence field with maximal level up to 5%were

obtained.

The distributions of mean in time velocities behind a squirrel cage demonstrate the presence of

the narrow shearless core broadening down flow as well as the zone of shear flow on the periphery

of squirrel cage. The common tendency is weakening of velocity defect with x growth. For

estimating the characteristics of shear external flow behind rotating squirrel cage its replacement by

shearless equivalent was made. For this purpose in the every cross section the distributions of

velocity and fluctuations were averaged in the range of y = D + d what corresponded the width of

wakes spreading.

2.2. Distributionsof longitudinal fluctuations in external flow

Distributions of longitudinal fluctuations in the free-stream ( y > ) after still (Fig.3a) and

hesitating cylinder (Fig.3b) showed that total intensity of longitudinal fluctuations in case of

hesitating cylinder is higher than for still one.

Distributions of longitudinal fluctuations in the free-stream after still squirrel cage (Fig.4) at

x=50 mm depend on its position. In position 1 (as shown in Fig.2a), when the near wakes behind

the cylinders 6 and 5 coincide with far wakes behind the cylinders 2 and 3 (Fig. 4, designation 1),

maximum of longitudinal fluctuations eUu /'max = 11% at x= 50 mm is observed. When the still

squirrel cage is installed in positions 2 and 3 (Fig. 2b and 2c), the amplitude of the maxima in the

wakes behind the cylinders is higher than in the previous case ( eUu /'max =13% and 12-16% at x

=50 mm respectively, Fig. 4, designations 2 and 3). The amplitude of the maxima of longitudinal

fluctuations decreases along the plate and reaches 4.5% and ~ 4% in the section x= 600 mm for

positions 1, 2 and 3 respectively.

Thus, the distributions of longitudinal fluctuations in the last sections of the plate are

practically independent of the positions of still squirrel cage. A characteristic feature of the

distribution of longitudinal fluctuations of the external flow behind still squirrel cage is a significant

difference in the amplitudes of the maximum and minimum. At x=50 mm minmax / uu reaches ~17, 12

и 5 for positions 1, 2 and 3 respectively. Along the plate, this ratio decreased to 1.5-1.1.


a) b)

Fig.3. Distributions of longitudinal fluctuations in the free-stream after still (a) and hesitating cylinder (b)

Fig.4. Distributions of longitudinal fluctuations in the free-stream after still squirrel cage

in positions 1, 2 and 3 (x= 50 mm)

The distributions of total velocity fluctuations behind rotating squirrel cage differ by peaks

(Fig.5), amplitude of which decreases down flow. Mechanism of peaks origin is connected with

the interaction of wakes after rotating cylinders what causes the growth of energy of disturbances

in points of intersections of wakes. The number of peaks corresponds to (N-1), i.e. there are 5

peaks at N=6.Along the plate peaks degenerated, and their amplitude decreased from eUu /'max

=17-18% at x =50 mm to 5% at x =600 mm. In this case the ratio minmax / uu decreased along the

plate from 1.4 at x =50 mm to 1.2 at x =600 mm.

Comparison of the relations minmax / uu in the external flow behind the still and rotating

squirrel cage made it possible to determine that the rotation of the cage leads to a smoother

distribution of longitudinal velocity fluctuations.


Fig.5. Total velocity fluctuations after rotating squirrel cage.

2.3. Characteristics of shearless equivalent flow

After averaging of hydrodynamic external flow characteristics with periodic nonstationarity by

the method of shearless equivalent flow described above it is possible to obtain the distributions of

velocity eU and total velocity fluctuation eu . The values of the calculated fluctuations ee Uu / in

each section along the plate are shown in Fig. 6. The extraction from the total energy of longitudinal

fluctuations of an equivalent flow2

eu the turbulent 2

tu and nonstationary 2

nu energy was carried

out on the basis of the uncorrelatedness of the latter, i.e.:22

ten uuu . Turbulent

fluctuation tu was calculated on the basis of the distribution of longitudinal fluctuations in the

external flow when a still generator was installed.

As seen from Fig.6, the fluctuations of turbulent component )(/ xfUu et changed from 8.9%

to 3.6% and nonstationary components )(/ xfUu en from 12% to 2.3% along the plate (at x =50

mm and x =600 mm respectively). Thus the fluctuations of turbulent component measured after still

squirrel cage changed slower than calculated fluctuations of nonstationary component. Immediately

near the squirrel cage the nonstationarity was dominating, however down flow the turbulent

component became prevailing. The observed fact is important from a practical point of view,

because allows controlling the intensity of the transport processes using separately the parameters

of nonstationarity (frequency, amplitude) or turbulence.

As shown at Fig.6 the decay law of averaged total fluctuations / ( )e eu U f x was similar to

the one after traditional still grids widely used for generation of turbulence in aerodynamic

tubes.The decay law of total energy of longitudinal velocity fluctuations of shearless equivalent

permits to estimate the transport properties of turbulized flow in the working part of aerodynamic

tube. For that it is possible to use the traditional form of decay laws behind stationary generators of

turbulence [7]:

2

02( )me

e

UA x x

u

, (1)

where the exponent values ( m ) usually are chosen in the range of m =1,2-1,4, while virtual

distance (0 )x and coefficient ( A ) are determined in the results of experimental investigations.


100 300 5000 200 400 600x, мм

2

6

10

14

0

4

8

12

16

u'/

Ue

, %

/

u' / Ue

/

u' / Un e

/

u' / Ut e

x, mm

Fig.6. Distribution of components of velocity fluctuations after rotating squirrel cage.

On the base of decay law (1) it is possible to calculate the kinetic energy of fluctuations, their

dissipation and characteristic scale as well as to estimate turbulent viscosity of turbulized flow te

[7] in the frames of “energy – dissipation” turbulence model. Preliminary calculations show that

values of the latter change from te 2.7*10-3

to te 1.4*10-3

m2/s along the length of working

part, i.e. exceed values of molecular viscosity almost into 200 times at x =50 mm.

These features of the unsteady flow with wakes must be taken into account in developing

numerical methods for calculation of transport processes of the flow in turbomachines on the basis

of turbulence models.

Conclusion

Experimental investigations of an external flow in the presence of wakes after still and

hesitating cylinder and the still and rotating squirrel cage were carried out.

It has been shown that external flow with periodic nonstationarity is characterised by shearing

motion in the wake and nonuniform turbulence field. For estimating the characteristics of such

external flow its replacement by shearless equivalent was made and method for dividing total

fluctuations into turbulent and nonstationary components was proposed. It was shown that

nonstationarity enhances longitudinal velocity pulsations in the external flow, in particular total

intensity of longitudinal fluctuations in case of hesitating cylinder is higher than for still one.

Distributions of longitudinal fluctuations in the free-stream after still and rotating squirrel cage

are characterised by presence of peaks. The rotation of the squirrel cage leads to a smoother

distribution of longitudinal velocity fluctuations. The rate of change for the fluctuations of turbulent

and nonstationary components after rotating squirrel cage is different, namely near the squirrel cage

the nonstationarity was dominating, however down flow the turbulent component became

prevailing. On the basis of the obtained data the kinetic energy of fluctuations, their dissipation and

characteristic scale as well as turbulent viscosity of turbulized flow with periodic nonstationarity

can be calculated.


Nomenclature

U, u’ are velocity, longitudinal velocity fluctuation, m/s,

x, y are coordinates,

Greek symbols

δ is thicknesses of boundary layer.

te is turbulent viscosity of turbulized external flow

Subscripts

e - total,

t - turbulant,

n - nonstationary,

REFERENCES

1 Wright L., Schobeiri M.T. The effect of periodic unsteady flow on aerodynamics and heat transfer on

a curved surface. J. Heat Transfer. 1999, Vol. 121, pp. 22 – 33.

2 Liu X., Rodi W. Experiments on transitional boundary layer with wake-induced unsteadiness.

J.Fluid Mech. 1991, Vol. 231, pp. 229 – 256.

3 Pfeil H., Herbst R., Schrewder T. Investigation of the laminar-turbulent transition of boundary layer

disturbed by wakes. J. Engng for Power. 1983, Vol.105, pp. 130 – 137.

4 Funazaki K. Unsteady boundary layers on a flat plate disturbed by periodic wakes: part I –

Measurements of wake-affected heat transfer and wake-induced transition model. J. of Turbomachinery.

1996, Vol.118, pp. 327 – 336.

5 Epik E.Ya., Suprun T.T., Wiercinski Z. Some features of mechanism of laminar-turbulent transition

induced by wakes. Eurasian Physical Technical Journal. 2006, Vol.3, No. 1(5), pp. 54 – 58.

6 Suprun T. Heat transfer in the presence of transition induced by wakes of hesitating cylinder.

Eurasian Physical Technical Journal. 2016, Vol.13, No. 2(26), pp. 93 – 98.

7 Dyban E.P., Epik E.Ya. Heat-Mass Transfer and Hydrodynamics in Turbilized Flows. Naukova

Dumka, Kiev, 1985, 296 p. [in Russian]



UDC: 533.682; 533.6.01; 621.548

STUDY OF AERODYNAMICS OF A TWO-BLADED WIND TURBINE

WITH POROUS-SURFACED CYLINDRICAL BLADES

Sakipova S.E., Tanasheva N.K., Kussaiynova A.K.

E.A. Buketov Karaganda State University, Karaganda, Kazakhstan, [email protected]

The article discusses the study results of the aerodynamic characteristics of a two-bladed wind

turbine with rotating cylinders under various airflow conditions. A two-bladed wind turbine model with

porous-surfaced cylindrical blades of constant cross section was developed and made. The

characteristics of the experimental model and the measurement technique are briefly described. The

results of aerodynamic tests of the wind turbine model under different airflow conditions are presented.

Dependences of the lifting force, drag force and traction force on airflow rate are obtained. Determinate

variations in the aerodynamic forces of the model of a two-bladed wind turbine with porous-surfaced

cylindrical blades with increasing incident airflow rate correspond to the physical airflow pattern.

Keywords: wind turbine, aerodynamics, rotating cylinder, drag force, traction force, porous surface.

Introduction

Kazakhstan has a significant renewable energy potential, the development of which can

provide significant environmental, economic and social benefits. The national strategy is aimed at

bringing the share of renewable energy sources in electricity production to 50% by 2050. The most

promising and affordable renewable energy source is the wind. However, despite the considerable

resource base of renewable energy sources and ambitious goals on a national scale for their

development, the contribution of renewable energy to total electricity production is within 1% [1,

3]. The application of renewable energy conversion technologies in a resource-rich country such as

Kazakhstan is still a big problem. Among the many factors hindering the expansion of the use of

renewable energy sources, the main ones are insufficient base of effective energy technologies and

developments providing stable systems of alternative energy generation irrespective of weather

conditions. For example, owing to objective factors, the performance coefficient of wind-driven

power plants (WPP) does not exceed 20%. This is due to the fact that WPP can convert wind energy

in a certain speed range; at wind speeds of less than 2-3 m/s they stand idle, and at very high storm

winds they are disconnected. Therefore, the problem of developing low-power WPP to convert

wind energy both at low and high speeds is still relevant.

The article discusses the results of an experimental study of the aerodynamic characteristics of

a two-bladed wind turbine with rotating cylinders under various flow conditions.

1. Statement of the problem

Renewable wind energy has been used by mankind for a long time both for individual use and

on a macroscopic scale in the created wind farms. In recent years, to convert renewable wind energy

into electric power, wind turbines are being developed and manufactured, where besides classical

wing blades, various forms of blades are used: flat, cylindrical, cone-shaped, etc. [4-12]. There is

growing interest in developing and creating efficient wind generators with cylindrical blades in

order to achieve efficient flow with minimal aerodynamic drag. Cylindrical blades of constant and

variable cross section with flat and spherical ends, with smooth, rough and porous surfaces with flat

and spherical ends, with smooth, rough and porous surfaces have been manufactured.

In [9-11], the results of experimental investigations to study the aerodynamic characteristics of

a single rotating cylinder with a porous surface in transverse air flow in the speed range from 5 to



13 m/s are presented. The dependence of the coefficients of aerodynamic characteristics on the

surface porosity degree of the rotating cylinder is established.

A comparative analysis showed that an increase in the surface porosity degree of the cylinder

leads to a significant change in the aerodynamic characteristics compared to their values for a

smooth surface. Moreover, the greater the degree of porosity, the greater the value of the coefficient

of aerodynamic drag and that of a lifting force. This is due to the fact that when the air flow moves

around the rotating cylinder with a porous surface; the boundary layer expands more intensively

than in case of a smooth surface.

In [12], the measurement results of the traction force of a wind turbine with rotating

cylindrical blades with smooth and porous surfaces are discussed at different angles of rake of the

incoming air. It has been established that the traction force decreases with an increase in the angle

of rake of the flow. In this paper, the results of study of the aerodynamic characteristics of a two-

bladed wind turbine with a porous surface of rotating cylindrical blades under various airflow rates

are discussed.

1. The experimental plant and measurement technique.

To carry out the tests, a model of a two-bladed wind turbine with a horizontal axis of rotation

of the wind wheel was made. Rotating cylinders of constant cross section with flat ends were used

as blades, Fig. 1. The diameter of the wind wheel D=0.4 m, the length of each cylindrical blade

Lc=0.20 m, the diameter of the cross section of the cylinder dc=0.1 m.

Fig.1. A model of a two-bladed wind turbine with cylindrical blades:

1– a collector device; 2 – rotating cylindrical blades; 3 – an electric motor; 4 – a horizontal

shaft; 5 – a sheave wheel; 6 – a storage battery; 7 – a voltage regulator; 8 – an electric

generator; 9 – an electric power consumer (ammeter).


Fig.2. A model of a two-bladed wind turbine in the working section of a wind tunnel.

In the experiments, the porous surface was modeled using a metal grid with cells of a preset

size that was stretched to the surface of a cylindrical blade. The detailed description of the

procedure for modeling and calculating porosity degree Ppor through the grid cell dimensions dg.c. is

available in [10]. In the case under consideration, the degree of porosity is:

= 0.002 m-1

.

The rotational speed of the two-bladed wind turbine shaft was (40-60) rpm, the rotational

speed of cylindrical elements was (500-900) rpm, and the minimum threshold of working wind

speed was 3 m /s. To measure the angular rate of rotating cylindrical blades, the experimenters used

a contact/noncontact digital phototach AT-8, which allows measuring in the range from 0.1 rpm to

10,000 rpm.

During the tests, the dependence of aerodynamic forces on the speed of the incoming air flow

in the range from 4 m/s to 15 m/s was studied. The measurement procedure using aerodynamic

weights is given in [4-5]. The traction force Ftract was determined using dynamometers. The error in

measuring the aerodynamic forces and their moments was (3-4) %.

3. Results of the experiments and their discussion

It has been experimentally established that the values of the lifting force and the drag force

increase proportionally with the increase in the airflow rate. Fig. 3a, b shows the change in the

aerodynamic coefficients of a two-bladed wind turbine model with the porous surface of the

rotating cylinders with increasing airflow rate. Values of aerodynamic coefficients are calculated by

standard formulas [3, 11]. Experiments show that when the rate of the air flow increases, the value

of the drag coefficient Cx decreases practically in accordance with the logarithmic law, Fig. 3a.

Fig. 4 shows the change in traction force Ftract. with increasing airflow rate. As can be seen

from the graph, the values of the traction force also increase almost in direct proportion to the

increase in the airflow rate. A similar dependence is observed in the change in the number of

revolutions of the wind wheel with increasing airflow rate, Fig. 5.


Fig.3. Dependence of the drag coefficient Cx and the lift force coefficient Cy of two-bladed wind

turbine model with porous surface of the rotating cylinders on the Reynolds number.

Fig.4. Dependence of the traction force of two-bladed wind turbine model with porous surface of the

rotating cylinders on the rate of air flow.

Fig.5. Dependence of the rotational speed of the wind wheel of two-bladed wind turbine model with porous

surface of the rotating cylinders on the airflow rate.


Conclusion

Thus, the authors experimentally studied regularities of the change in the aerodynamic forces

of the model of a two-bladed wind turbine with porous-surfaced cylinders of constant cross section

with a change in the rate of the incoming air flow in the range from 5 to 13 m/s. The obtained

dependences qualitatively confirmed the physical picture of the flow past a single rotating cylinder

with a porous surface.

At this intermediate stage, the dependence of the aerodynamic coefficients on the porosity

degree of the surface of the cylindrical blades has not been studied. Also, no special measurements

have been made regarding the Magnus effect on the aerodynamics of a two-bladed wind turbine

when the airflow rate changes. These regularities are planned to be investigated in further studies.

Nevertheless, in the conducted experiments the technique of modeling the porosity degree of

surfaces and measuring the rotational speed of the wind wheel with a change in the rate of the

incoming air flow has been worked out. The obtained findings will be used for a comparative

analysis with similar data for a wind turbine with smooth and rough surfaces of cylindrical blades to

identify the most optimal flow parameters.

REFERENCES

1 Karatayev M., Clarke M. A review of current energy systems and green energy potential in

Kazakhstan. Renewable and Sustainable Energy Reviews, 2016, Vol. 55, pp. 491–504.

2 The Kazakhstan Electricity Association Committee on Renewable Energy Sources. Febr. 24,

2016. Available at: http://www.windenergy.kz

3 Bezrukikh P.P. Wind power use. Moscow, 2008, 196 p. 4 Bolotov S.A. A rotary vortex wind power plant. Power supply and energy saving in agriculture.

Moscow, 2003, Part 4, pp. 177 - 185.

5 Bychkov N.M. A wind turbine and the method of its operation. A.C. RU No. 2118699. Published:

18.06.1996. Bull. No. 45, 3, p.

6 Yershin Sh.А. et al. Vertical axial compound wind turbine of carousel type. Preliminary

patent No.20748 RK, F032D 9/00 (2006/01). Published on 16.02.2009, Bull. No. 2, 59 p.

7 Yershina А.К., Yershin Sh.А. et al. Bi-Darrieus wind turbine. Preliminary patent No. 19114

RK, F03D 3/06 (2006/01). Published on 15.02.2008, Bull. No. 2, 48p. 8 Kussaiynov K., Sakipova S.E., Tanasheva N.K. et al. A wind turbine based on the Magnus effect. RK

innovative patent of invention No. 30462. Published: 15.10.2015, 3 p.

9 Kussaiynov K.K., Turgunov M.M., Tanasheva N.K., Dusembaeva А.N., Kalikova A. The effect of

porosity on the aerodynamic characteristics of a rotating cylinder. Eurasian Physical Technical Journal.

Karaganda. 2013, Vol.10, No. 2(20), pp.25-30.

10 Kussaiynov K., Tanasheva N.K., Turgunov M.M., Shaimerdenova G.M., Alibekova A.R.

The Effect of Porosity on the Aerodynamic Characteristics of a Rotating Cylinder. Modern Applied

Science. 2015, Vol.9, No. 2, pp. 215 – 222.

11 Sakipova S.E., Tanasheva N.R., Kivrin V.I., Kussaiynova A.К. Study of wind turbine model

aerodynamic characteristics with a rotating cylinder. Eurasian Physical Technical Journal.

Karaganda, 2016, Vol.13, No.2 (26), pp. 112 – 117.

12 Tanasheva N.R., Shrager E.R., Sakipova S.E., Dusembaeva А., Nurgalieva Zh.G.,

Karsybekov R. Research of aerodynamic characteristics of the wind generator based on the

Magnus’s effect. Bulletin of Karaganda University. Physics Series. 2017, No. 3(87), pp. 60 – 64.


http://www.sciencedirect.com/science/journal/13640321

http://kzpatents.com/2015/10/15

SUMMARIES 125

SUMMARIES TYCІНІКТЕМЕЛЕР АННОТАЦИИ

Сомсиков В.М.

Классикалық Механика заңдарынан Термодинамиканың заңдарына. Классикалық механика заңдарының негізінде термодинамика заңдарын негіздеу ұсынылды.

Термодинамиканың негіздемесі құрылымдық бӛлшектердің механикасына сүйенеді. Бұл

механиканың классикалық механикадан айырмашылығы келесіде: классикалық механикада дене

моделі материялық нүкте ретінде қолданылады, ал құрылымдық бӛлшектердің механикасында

құрылымдық бӛлшектер түріндегі модель қолданылады. Құрылымдық бӛлшектер ретінде

потенциалды ӛзара әрекеттесетін материялық нүктелердің жеткілікті үлкен санынан құрылатын жүйе

алынады. Энергияның термодинамикалық принципінің энергияның дуализмімен байланысы

кӛрсетілді, оның негізінде құрылымдық бӛлшектер механикасы құрылған. Д-энтропияға түсінік

берілген. Энтропияның Больцман формуласының құрылымдық бӛлшектер механикасында алынатын

кеңейтілген Лиувилль теңдеуіне сәйкесті қалай ӛзгертілгендігі кӛрсетілген.

Сомсиков В.М. От законов Классической Механики к законам Термодинамики. Предложено обоснование законов термодинамики на основе законов классической механики.

Обоснование термодинамики опирается на механику структурированных частиц (СЧ). Отличие этой

механики от классической механики состоит в том, что в классической механике используется

модель тела в виде материальной точки (МТ), а в механике СЧ используется модель в виде СЧ. В

качестве такой СЧ берется система, состоящая из достаточно большого количества потенциально

взаимодействующих МТ. Показано, как термодинамический принцип энергии связан с дуализмом

энергии, на основе которого построена механика СЧ. Поясняется, что такое Д- энтропия. Показано,

как модифицируется формула Больцмана энтропии в соответствии с расширенным уравнением

Лиувилля, полученном в механике СЧ.

Хейфец М.Л., Витязь П.А., Колмаков А.Г., Клименко С.А., Сенють В.Т.

Наноқұрылымдық материалдар мен жабындылардың синтезіндегі тепе-теңсіз процестердің

физикалық-химиялық талдауы. Мақалада макро-, мезо-, микро- және наноқұрылымдық деңгейлерде наноқұрылымдық материалдар

мен жабындылардың құрылымдары және фазаларының қалыптасудың тепе-теңсіз процестерін

зерттеуге арналған физика-химиялық диаграммаларды талдаудың негізгі принциптері

қарастырылған. Әр түрлі деңгейдегі материалдар мен жабындыларды синтездеудің тепе-теңсіз

процестері үшін физика-химиялық талдаудың негізгі принциптерін толықтыру қажеттілігі

кӛрсетілген. Үздіксіздік принципін құрылымдар мен фазалардың құрылу кезіндегі энергияның

диссипациясын қарастыруымен толықтыру қажет. Сәйкестік және үйлесімділік принциптерін

геометриялық бейнелердің фракталдық кӛріністері мен жүйе эволюциясының мүмкін жолдарын

зерттеу негізінде кеңейтілуі тиіс. Материалдарды синтездеудегі фракталдардың трансформациялау

принциптері кӛпкомпонентті материалдар мен жабындардағы наноқұрылымдардың құрылу

механизмдерін анықтау үшін мультифракталдық параметрліліктің орындылығын анықтайды.

Хейфец М.Л., Витязь П.А., Колмаков А.Г., Клименко С.А., Сенють В.Т.

Физико-химический анализ неравновесных процессов синтеза наноструктурных

конструкционных материалов и покрытий.

В статье рассматриваются основные принципы анализа физико-химических диаграмм для изучения

неравновесных процессов формирования структур и фаз наноструктурных материалов и покрытий на

макро-, мезо-, микро- и наноструктурном уровнях. Показано, что для неравновесных процессов

синтеза материалов и покрытий на разных уровнях целесообразно дополнить основные принципы

физико-химического анализа. Принцип непрерывности необходимо дополнить рассмотрением

диссипации энергии при формировании структур и фаз. Принципы соответствия и совместимости

необходимо расширить на основе фрактальных представлений геометрических образов и изучения

возможных путей эволюции системы. Принципы трансформации фракталов при синтезе материалов

обуславливают целесообразность мультифрактальной параметризации для определения механизмов

формирования наноструктур в многокомпонентных материалах и покрытиях.


Костромина О.С., Потапов А.А., Ракуть И.В., Рассадин А.Э.

Теріс сыйымдылыққа ие сегнетэлектрлік конденсатордан құрылатын тербеліс контурындағы

қорытқы гармоникалық бұрмаланулар.

Конденсатор ретінде теріс сыйымдылыққа ие екі қабатты сегнетэлектрлік құрылымы алынған

тербеліс контуры қарастырылды. Мұндай конденсатордың заряды гомоклиникалық «сегіздікке» ие

Дуффинг теңдеуімен сипатталатындығы кӛрсетілген. Осы екі қабатты құрылымдағы кернеу бойынша

сызықтық емес бұрмалану коэффициентінің контурда жиналатын электромагниттік энергиядан

тәуелділігі есептелінген. Бұл коэффициенттің гомоклиникалық сегіздіктің маңында асимптотикасы

анықталды. Контурдағы физикалық шамалардың реттілігіне бағалау берілген.

Костромина О.С., Потапов А.А., Ракуть И.В., Рассадин А.Э.

Суммарные гармонические искажения в колебательном контуре c сегнето-электрическим

конденсатором с отрицательной емкостью.

Рассмотрен колебательный контур, в который в качестве конденсатора включена двуслойная

сегнетоэлектрическая структура, обладающая отрицательной ѐмкостью. Показано, что заряд такого

конденсатора описывается уравнением Дуффинга с гомоклинической «восьмѐркой». Вычислена

зависимость коэффициента нелинейных искажений по напряжению на этой двухслойной структуре

от электромагнитной энергии, запасѐнной в контуре. Определена асимптотика этого коэффициента

вблизи гомоклинической восьмѐрки. Даны оценки порядков физических величин в контуре.

Карибаев Б.А., Жанабаев З.Ж., Темирбаев А.А., Иманбаева А.К., Намазбаев Т.А.

Жаңа фракталдық антеннаның бағытталу диаграммасы және оның ені

Кез-келген сымсыз қабылдап-таратқыш құрылғылардың маңызды элементі антенналар болып

табылады. Олардың формасы ақпаратты қабылдау мен таратудың сапасына әсер етеді. Бұл жүйелер

үшін, ӛлшемдері үлкен емес, кӛп диапазонды кең жолақты антенналар қажет. Осы жұмыста

анизотроптық қисық негізіндегі жаңа фракталдық антеннаның бағытталу диаграммасын анықтау

бойынша эксперименттік нәтижелер сипатталған. Фракталдық құрылым негізінде жасалған

антенналар ӛзұқсастық және масштабтық эффект қасиеттеріне ие. Осының барлығы стандартты

антенналармен салыстырғанда сәулеленудің бағытталу диаграммасының біртекті сипаттамасын

жиіліктің кең диапазонында бірегейлігін қамтамасыз етеді, антеннаның сызықты ӛлшемдерін

кішірейту (5-10 есе), алыс байланыс диапазондары үшін ӛте маңызды. Антеннаның сәуле ені

градуспен, ал бағытталу диаграммасының негізгі бӛлігінде ӛлшенетін бұрыштық ені ретінде

кӛрсетілген. Сондай-ақ, анизотроптық фракталдық антеннаның прототиптік үлгісінің енін анықтау

бойынша эксперименттік нәтижелер келтірілген. Эксперименттер үшін бұрын жасалған бағдарлама-

ақпараттық кешен пайдаланылды. Мұнда сәуле шығарушы антенна ретінде анизотроптық

фракталдық антенна қолданылды.

Карибаев Б.А., Жанабаев З.Ж., Темирбаев А.А., Иманбаева А.К., Намазбаев Т.А.

Диаграммы направленности и ширина главного лепестка новой фрактальной антенны.

Важным элементом любых приемопередающих беспроводных устройств являются антенны, форма

которых влияет на качество передачи и получения информации. Для этих систем требуются

многодиапазонные широкополосные антенны, размеры которых невелики. В настоящей работе

описаны экспериментальные результаты по определению диаграммы направленности новой

фрактальной антенны на основе анизотропной кривой. Фрактальные структуры, на основе которых

построены антенны, обладают свойствами самоподобия и характеризуются масштабными эффектами.

Все это обеспечивает уникальную по сравнению со стандартными типами антенн характеристики

однородности диаграммы направленности излучения в широком диапазоне частот, минимизируя (в 5-

10 раз) линейные размеры антенн, что особенно важно для диапазонов дальней связи. Ширина луча

антенны представляет собой угловую ширину, выраженную в градусах, которая измеряется на

основной доле диаграммы направленности антенны. Также приведены экспериментальные

результаты по определению ширины образца прототипа анизотропной фрактальной антенны. Для

экспериментов был использован созданный ранее нами программно-аппаратный комплекс. Здесь в

качестве излучающей антенны использовалась анизотропная фрактальная антенна.

SUMMARIES 127

Карстина С.Г.

Мультифракталдық талдау әдісін пайдалануымен дисперстік матрицадағы молекулалық кластерлердің

орнықтылығының болуын компьютерлік модельдеу және оның динамикасын сипаттау.

Жұмыста дисперстік молекулалық матрицадағы электрондық қозудың энергия тасымалдау және

аннигиляция процестерінің компьютерлік модельдеу нәтижелері ұсынылған. Ӛзара әрекеттесетін

молекулалардың бастапқы таралулардың әртүрлі типтеріне ие дисперстік молекулалық матрицалар

зерттелінді. Зерттелінетін матрицадағы ӛзара әрекеттесетін молекулалардың кинетикалық

тәуелділіктеріннің әртүрлі уақытша участкілерінде мультифракталдық талдау жүргізілді.

Электрондық қозудың энергия тасымалдауы және аннигиляция кезінде орнықты молекулалық

құрылымдардың пайда болуы жалпыланған фракталдық ӛлшемділіктерінің, тәртіптілік параметрінің

және ақпараттық энтропияның ӛзгеруіне әкелетіндігі кӛрсетілген. Жоғарыда айтылған

параметрлердің мәндеріне матрицаның температурасы, ӛзара әрекеттесетін молекулалардың

бастапқы таралуы және байланысқан түйіндерінің түзілетін кластердің санына әсер етеді.

Карстина С.Г.

Компьютерное моделирование и описание динамики образования устойчивых молекулярных

кластеров в дисперсных матрицах с использованием мульти-фрактального анализа

В работе представлены результаты компьютерного моделирования процессов переноса энергии

электронного возбуждения и аннигиляции в дисперсных молекулярных матрицах. Исследованы

дисперсные молекулярные матрицы с различным типом начального распределения

взаимодействующих молекул. Проведен мультифрактальный анализ распределения

взаимодействующих молекул в исследуемой матрице на различных временных участках

кинетических зависимостей. Показано, что образование устойчивых молекулярных структур при

переносе энергии электронного возбуждения и аннигиляции приводят к изменению обобщенных

фрактальных размерностей, параметра упорядоченности и информационной энтропии. На значения

перечисленных параметров оказывают влияние температура матрицы, начальное распределение

взаимодействующих молекул, число образующих кластер связанных узлов.

Комаров А.И., Сенють В.Т., Комарова В.И.

Гексагоналды бор нитридінен және алюминий нитридінің наноталшықтарынан синтезделген

аса қатты композиттің құрылымы.

Жұмыста кубтық бор нитридінің негізінде аса қатты композициялық материалдың құрылымын,

фазалық құрамы мен микроқаттылығын зерттеу нәтижелері келтірілген. Зерттелінетін материал AlN

наноқұрылымды алюминий нитридінің кӛмегімен түрлендірілген BN гексагональді түрлендіру

нәтижесінде алынған. Сканерлеу режимінде жазатын дифрактометрге негізделген

автоматтандырылған кешенде рентгенграфикалық фазалық талдаудан құрылатын

рентгенқұрылымдық зерттеу әдістемесі сипатталған. Композиттің микромеханикалық қасиеттері

наноиндентация әдісімен зерттелді. Жоғары қысымдар мен температураларда алынған материал

кубтық BN және AlN алюминий нитридінен басқа, гексагональдік кристалдық торға ие AlB2

алюминий боридінен құрылатындығы кӛрсетілген.

Комаров А.И., Сенють В.Т., Комарова В.И.

Структура сверхтвердого композита, синтезированного из гексагонального нитрида бора и

нановолокон нитрида алюминия.

В работе рассматриваются результаты исследования структуры, фазового состава и микротвердости

сверхтвердого композиционного материала на основе кубического нитрида бора. Исследуемый

материал получен из гексагональной модификации BN, модифицированной наноструктурным

нитридом алюминия AlN. Описана методика рентгеноструктурного исследования, включающая

рентгенографический фазовый анализ на автоматизированном комплексе на базе дифрактометра с

записью в режиме сканирования. Микромеханические свойства композита исследовались методом

наноиндентирования. Показано, что полученный в условиях высоких давлений и температур

материал содержит наряду с кубическим BN и нитридом алюминия AlN также борид алюминия AlB2

с гексагональной кристаллической решеткой.


Диханбаев Қ.К., Mұсaбeк Г.К., Сиваков В.А., Шабдан Е., Бондарев А.И.

Термиялық және магнетрондық тозаңдату арқылы алынған ZnO: Al қабықшасының

термоэлектрлік сипаттамасы

Бұл жұмыста ӛткізгіш және мӛлдір ZnO:Al қабықшасының электрлік сипаттамасының

температуралық тәуелділігі қарастырылған, ол екі әдіспен алынды: вакуумде термиялық тозаңдату

және иондық-плазмалық магнетрондық тозаңдату. Заряд тасымалдаушылардың меншікті

кедергісінің, концентрациясының, қозғалғыштығының температуралық тәуелділігі және де магниттік

кедергісінің ӛрістік тәуелділігі ӛлшенді. ZnO қабықшасын әр түрлі тәсілмен алюминий атомымен

легирлеу заряд тасымалдаушылардың ӛзгеруіне алып келеді, бӛлшектің шекарасымен қоспа

атомдарының ақаулары, сонымен қатар қоспаның концентрациясы артқан сайын қабықшаның

кедергісі тұрақты болып қала береді. Зеебек эффектісін ӛлшеуде барлық зерттелінген үлгілер үшін

магниттік кедергісі теріс және температура ӛскен сайын кемігені және легирлеу деңгейінің артатыны

кӛрсетілді. Сондықтан ZnO:Al қабықшасы электрӛткізгіш болып саналады. Магнит кедергісінің

абсолютті мәні 2,5% -тен артпайды. Сонымен, магнетрондық тозаңдаумен алынған қабықша кері

шағылысу және тұрақты қабат ретінде текстуралық және кремний наножіпшелерінде қолдануға

болады.

Диханбаев Қ.К., Mұсaбeк Г.К., Сиваков В.А., Шабдан Е., Бондарев А.И.

Термоэлектрические характеристики ZnO: Al пленки, полученные термическим и

магнетронным распылением

В настоящей работе рассматривается температурные зависимости электрических характеристик

проводящей и прозрачной пленки ZnO: Al, полученные двумя методами: термическое распыление в

вакууме и магнетронное ионно-плазменное распыление. Измерялись температурные зависимости

удельного сопротивления, концентрации, подвижности носителей заряда и полевой зависимости

магнитного сопротивления. Показано, что легирование пленки ZnO алюминием различными

способами распыления приводит к изменению переноса носителей заряда, дефектами примесных

атомов и границ зерен, кроме того, с увеличением концентрации примесей сопротивление пленки

остается постоянным. Измерение эффекта Зеебека показало, что магнитное сопротивление для всех

исследуемых образцов отрицательно и уменьшается с ростом температуры и увеличением уровня

легирования. Поэтому пленка ZnO:Al является электропроводящей. Абсолютное значение

магнитного сопротивления не превышает 2,5%. Таким образом, пленки, полученные магнетронным

распылением, могут быть использованы в качестве антиотражающего и устойчивого покрытия для

текстурированных и кремниевых нанонитей.

Қамбарова Ж.Т., Сәулебеков А.О.

Электрстатикалық квадрупольді-цилиндрлік өрістің негізінде айналық энергия талдағышын

жасап шығару.

Мақала электрстатикалық біртексіз квадрупольді-цилиндрлік ӛрістің негізінде айналық энергия

талдағышын жасап шығаруға арналған. Квадрупольді-цилиндрлік ӛрісте зарядталған бӛлшектердің

қозғалысы зерттелінген. Энергия талдағыштың электронды-оптикалық сұлбасының тоғыстаушы

қасиеттері анықталған. «Сақина-сақина» типті екінші ретті тоғыстау реттілігіне ие режим

анықталған. Аспаптың аппараттық функциясы алынған.

Камбарова Ж.Т., Саулебеков А.О.

Разработка зеркального энергоанализатора на основе электростатического квадрупольно-

цилиндрического поля.

Статья посвящена разработке зеркального энергоанализатора на основе электростатического

неоднородного квадрупольно-цилиндрического поля. Исследовано движение заряженных частиц в

квадрупольно-цилиндрическом поле. Определены фокусирующие свойства электронно-оптической

схемы энергоанализатора. Найден режим угловой фокусировки второго порядка типа «кольцо-

кольцо». Получена аппаратная функция прибора.

SUMMARIES 129

Көмеков С.Е., Саитова Н.К., Сырғалиев Е.О.

Хромды кешендермен түрлендірілген коллагендегі оптикалы қозған күйлердің миграциясы

Хром кешендерімен түрлендірілген коллагеннің фотолюминесценттік қасиеттері зерттелді.

Ультракүлгін аймақта қоздырылған фотолюминесценция спектрлерін талдауы хромды кешендердің

құрамы кӛбейген сайын ӛзіндік фотолюминесценцияның ӛшетіндігін кӛрсетті. Түрлендірілген

коллагенде де люминесценция спектрлері фенилаланин шыңының толық ӛшуімен ӛзгереді.

Фенилаланин және тирозин препараттарындағы, табиғи және түрлендірілген коллаген үлгілеріндегі

флуоресценцияның ӛшу кинетикасы ӛлшенді. Түрлендірілген коллагендегі хром құрамы кӛбейген

сайын, коллагеннің сәулелену центрлеріндегі үстем етушілік рӛл фенилаланинді қалдықтан тирозин

қалдығына ауысады.

Кумеков С.Е., Саитова Н.К., Сыргалиев Е.О.

Миграция оптически возбужденных состояний в модифицированном хромовыми комплексами

коллагене

Исследованы фотолюминесцентные свойства коллагена, модифицированного комплексами хрома.

Анализ спектров фотолюминесценции при возбуждении в ультрафиолетовой области показывает, что

собственная фотолюминесценция коллагена испытывает тушение с увеличением содержания

хромовых комплексов. В модифицированном коллагене спектры люминесценции также

деформируются с полным тушением фенилаланинового пика. Измерена кинетика затухания

фотолюминесценции образцов нативного и модифицированного коллагена, препаратов фенилаланина

и тирозина. С увеличением содержания хрома в модифицированном коллагене происходит

перераспределение доминирующей роли излучающих центров коллагена от фенилаланинового

остатка к тирозиновому.

Агельменев М.Е., Братухин С.М., Поликарпов В.В., Бектасова Г.С.,Сабиев С.Е., Салькеева А.К.

Фенолдардың арилпропаргил эфирлерінің жаңа туындыларының физика-химиялық

қасиеттерін модельдеу.

Берілген жұмыс фенолдардың арилпропаргил эфирлерінің жаңа туындыларының құрылысын,

дипольдік моменттерін кванттық-химиялық зерттеулеріне және молекулалардың фенильді

фрагменттерінің пара- орынбасарларымен әсерлесуін компьютерлік модельдеу бойынша

эксперименттеріне арналған. Фенолдардың арилпропаргил эфирлерінің жаңа туындыларының

дипольдік моменттері, жылу қалыптасушылығы және электро-терістіліктері ӛзара байланысқан екені

анықталған. Олардың құрылымдары сұйық кристалды қасиеттердің кӛрінуіне ықпал ететін

ұзартылған құрылымға ие екені кӛрсетілген.Фтор атомы бар қосылыста температура жоғарылаған

сайын орналасу реттілігінің деңгейінің ӛзгеруі осы болжамға сәйкес келеді. Мұндай зерттеулерде

параллельді күйдіру оңтайлы әдіс болатыны кӛрсетілді. Мезогендік бар кезінде молекулалардың

ұзындығының артуы оң диэлектрлік анизотропияға ие болатындығы анықталды. Фазалық ауысу

температурасын іздестіру ең жақсы түрде бастапқы кластер ретінде 10 пс-де күйдірілген кластер

қолданған жӛн екені анықталды.


Моделирование физико-химических свойств новых производных арилпропаргиловых эфиров

фенолов.

Данная работа посвящена квантово-химическим исследованиям структуры, дипольных моментов и

экспериментам по компьютерному моделированию поведения новые производных

арилпропаргиловых эфиров с заместителями в пара- положениях фенильных фрагментов молекул.

Установлено, что дипольные моменты, теплоты образования и электро-отрицательность новых

производных арилпропаргиловых эфиров фенолов в целом коррелируют между собой. Показано, что

их структуры соединение имеют протяженную структуру, что может способствовать проявлению

жидкокристаллических свойств. Изменения степени упорядоченности при росте температуры в

соединении с атомом фтора соответствует этому предположению. Установлено, что параллельные

отжиги является оптимальным подходом при подобных исследованиях. Обнаружено, что увеличение

длины молекул, при наличии мезогенности, будут иметь положительную диэлектрическую

анизотропность. Установлено, что поиск температур фазовых переходов лучше осуществлять,

используя в качестве исходного кластера отожженный построенный кластер при 10 пс.


Агельменев М.Е., Братухин С.М., Поликарпов В.В., Бектасова Г.С., Сабиев С.Е., Салькеева А.К.

Нематикалық сұйық кристалдардар, көміртекті екі қабырғалы нанотүтікше және фуллерен

С60 молекулалардан құрылатын жүйені модельдеу.

Жұмыста фуллерендер мен кӛміртекті екіқабырғалы нанотүтікше молекулалары қатысуымен

нематикалық сұйық кристалдардың тәртібін компьютерлік модельдеуінің нәтижелері ұсынылған.

Жүйе компонентерінің бір-біріне қатысты 10 орналасу жағдайлары зерттелген. Нематикалық сұйық

кристалдар ретінде арилпропаргил эфирлері алынды. Полярлылық жүйеде болып жатқан процестерді

күрделендіретіні кӛрсетілген. Сұйық кристалдардың ақпараттық энтропияларының температуралық

тәуелділіктері бұл қосылыстардың орналасу реттілігінің ӛзгеруімен үйлеседі. Кӛміртекті нанотүтікше

ұштарында фуллерен молекулаларының орналасуы сұйық кристалдардың орналасу реттілігінің

кемуіне әкелетіні кӛрсетілген.


Моделирование системы, состоящей из нематических жидких кристаллов, углеродной

двустенной нанотрубки из нанотрубки и молекул фуллерена С60.

В работе представлены результаты компьютерного моделирования поведения нематических жидких

кристаллов в присутствии молекул фуллеренов и углеродной двухстенной нанотрубки. Были

исследованы 10 случаев расположения компонент системы относительно друг друга. В качестве

нематических жидких кристаллов были арилпропаргиловые эфиры фенолов. Показано, что

полярность усложняет процессы, протекающие в системе. Обнаружено, что температурные

зависимости информационной энтропии жидких кристаллов согласуются с изменением

упорядоченности этих соединений. Установлено, что расположение молекул фуллеренов на концах

углеродных нанотрубок приводит к уменьшению упорядоченности жидких кристаллов.

Маханов Қ.М., Ермағанбетов Қ.Т., Исмаилов Ж.Т., Чиркова Л.В., Амочаева Г.П., Омарова Ж.Т.,

Аскербекова А.А.

Полимерлік қабыршақ матрицасындағы алюминий оксиді және графит болшектерін зерттеу.

Жұмыста полимерлік матрицада алюминий оксиді мен графит қабыршақтарын дайындау әдістемесін

ӛңдеу бойынша нәтижелер келтірілген. Шыны және алюминий таспаларының бетінде қабыршақты

жасау кезіндегі пайда болатың қиындықтар анықталған. Таспа ретінде қолдануға ен қолайлы

материал ретінде пластикті қолданған тиімді екені анықталған. Қабыршақтардың электрлік

кедергілерін ӛлшеу нәтижелері келтірілген. Таспаларды қосымша қыздырған кезде графит

бӛлшектерінен құралған қабыршақтардың біртектілігі артатыны байқалған. Алынған қабыршақтар

механикалық әсерлерге тӛзімді, себебі ӛлшеу құралдарымен әрекет кезінде бүлінбейді.

Маханов К.М., Ермаганбетов К.Т., Исмаилов Ж.Т., Чиркова Л.В., Амочаева Г.П., Омарова Ж.Т.,

Аскербекова А.А.

Исследование частиц графита и оксида алюминия в матрице полимерной пленки.

В работе представлены результаты по разработке методики изготовления пленок графита и оксида

алюминия в полимерной матрице. Определены сложности, возникающие при формирований пленок

на поверхности стеклянных и алюминиевых подложек. Установлено, что наилучшим материалом в

качестве подложек является пластик. Представлены результаты измерения электрических параметров

сопротивления пленок. Обнаружено, что при дополнительном нагреве подложек пленки из частиц

графита получаются более однородными. Данные пленки стабильны к механическим воздействиям,

так как не разрушаются при контакте с измерительными щупами.

Ибраев Н.Х., Сериков Т.М., Зейниденов А.К.

TiO2 нанотүтікшелердің құрылымдық, оптикалық және фотокаталитикалық қасиеттерін зерттеу

Жұмыста фотокатализде қолданылатын және жеткілікті беріктілікке ие болатын TiO2 нанотүтікшелер

негізінде мӛлдір қабыршақтарды синтездеу әдісі ұсынылды. Алынған материалдар ӛлшем бойынша

тар таралуға ие бақыланатын диаметрлі цилиндрлік кеуектердің реттелген құрылымына ие. TiO2

нанотүтікшілердің комбинациялық шашырау спектрлері зерттелді. Комбинациялық шашырау

спектрінің максимумдары титан анатаз формалы құрылымы үшін сипатты болатыны анықталды. TiO2

наноқұрылымды қабыршақтарының фотокаталитикалық тиімділігі бойынша есептеу жүргізілді.

SUMMARIES 131

Ибраев Н.Х., Сериков Т.М., Зейниденов А.К.

Исследование структурных, оптических и фотокаталитических свойств нанотрубок TiO2

В работе разработан метод синтеза прозрачных пленок на основе нанотрубок TiO2, обладающих

достаточной прочностью для использования в фотокатализе. Полученные материалы обладают

упорядоченной структурой цилиндрических пор контролируемого диаметра с узким распределением

по размеру. Исследованы спектры комбинационного рассеяния нанотрубок TiO2. Показано, что пики

спектров комбинационного рассеяния характерны для структуры с анатазной формы. Произведен

расчет по фотокаталитической эффективности наноструктурированных пленок TiO2.

Нурмаханова А.К., Афанасьев Д.А., Ибраев Н.Х.

Поли (9.9-ди-н-октилфлуоренил-2.7-диил) қабықшаларының спектрлік-кинетикалық

қасиеттеріне KI қоспасының әсері

КІ қоспасымен допирленген поли (9,9-ди-н-октилфлуоренил-2,7-диил) (PFO) жартылай ӛткізгіш

қабықшаларының спектрлік-кинетикалық қасиеттері зерттелген. Спектрлік мәліметтерді талдау

барысында, КІ тұздарын қосу PFO қабықшаларының реттік дәрежесінің кемуіне әкелетіні байқалды.

Вибронды бӛлшектену ӛлшемін (∆E), Хуанг-Рисс (S) факторын, қарқындылықтың концентрациялы

тәуелділігі және PFO жарқырауының ӛмір сүру уақытын талдау полимердегі фотоэлектронды

процестердің КІ қоспа концентрациясынан тәуелділігінің күрделі сипатын кӛрсетті. КІ полимерге

қосу наносекундты уақыт диапазонында PFO-ғы фотопроцестердің үдеуіне әкеледі және полимердегі

қозған триплеттік күйлердің концентрациясын арттырады. Аннигиляциялы баяуланған

флуоресценция мен фосфоресценция бойынша спектрлік-кинетикалық мәліметтерді талдау КІ

тұздарын қосу кезінде полимерлі қабықшалардың ретсіздігінің ӛсуіне әкелетінін кӛрсетті.

Нурмаханова А.К., Афанасьев Д.А., Ибраев Н.Х.,

Влияние примеси KI на спектрально-кинетические свойства пленок поли (9.9-ди-н-

октилфлуоренил-2.7-диил) Исследованы спектрально–флуоресцентные свойства полупроводниковых пленок поли (9,9-ди-н-

октилфлуоренил-2,7-диил) (PFO), допированных примесью KI. Анализ спектральных данных

показал, что добавление соли KI приводит к уменьшению степени упорядоченности пленок PFO.

Анализ величин вибронного расщепления (∆E), фактора Хуанга-Рисса (S), концентрационной

зависимости интенсивности и времени жизни свечения PFO показал сложный характер зависимости

фотоэлектронных процессов в полимере от концентрации примеси KI. Добавка KI в полимер

приводит к ускорению фотопроцессов в PFO в наносекундном временном диапазоне и увеличивает

концентрацию возбужденных триплетных состояний в полимере. Анализ спектрально-кинетических

данных по аннигиляционной замедленной флуоресценции и фосфоресценции также указывает на

рост неупорядоченности полимерных пленок при добавлении соли KI.

Загерис Гиртс, Якович Андрис, Геза Вадим

Бөлшектерді ұстайтын ағынды газификатордағы шлакты қалыптастыруын модельдеу. Газдандыру процестері жаңартылатын энергия кӛздеріне үлкен қызығушылық тудырады, ӛйткені

биоыдырайтын қалдықтардан синтездеу арқылы газ алу мүмкіндігі бар. Сондықтан газдандырудың

тиімділігіне әсер ететін факторларды және газдандыруды жүзеге асыратын машиналардың ұзақ

мерзімділігін зерттеу маңызды болып табылады. Зерттеуде шикізаттың бӛлшектерін ағынмен ұстап

тұратын қабырға-лардағы шлак қалдықтарын және техникалық қызмет кӛрсету шығындарын азайту

арқылы газификаторды оңтайландыруға баса назар аударылады. Нақты газификатордың үлгісі ретінде

«Ағындағы газификатор» үшін тиісті торына ие 3D-да ұсынылған CFD математикалық моделі құрылды.

Газификатордағы газдың турбуленттік ағыны кӛмірдің буландыру, жану және газдандыруды

құбылыстарды ескеретін k-ε тәсілімен модельденді. Модельдердің әр түрлі нұсқалары жүзеге асырылған,

ауаны жіберу әр түрлі позициялары бойынша нәтижелер және ұшпа заттар жою мен газдандыруға түсетін

әр түрлі ӛлшемді бӛлшектерді бақылау бойынша нәтижелер алынды. Модель бӛлшектердің кӛпшілігінің

газификатор қабырғаларымен соқтығысатын потенциалды проблемалық аймақтарды анықтайды. Бұл күл

қалдықтары пайда болуы мүмкін болатын қауіпті жағдайларды кӛрсетеді. Қорытындыда негізгі

газификаторға кіретін бӛлшектердің мӛлшерінің ауаның кіріс ашуындағы күл қабатының пайда болуына

әсері талқыланады. Қажетсіз түзілімдерді азайту үшін ӛмірге бейімді шешімдер ұсынылды. Сонымен

қатар, температура, газ қасиеттері және газ концентрациясы, сондай-ақ газдандыруға ұшыраған

бӛлшектерге әсер ететін түрлі күштер сияқты түрлі факторлардың әсеріне бағалау жүргізілді.


Загерис Гиртс, Якович Андрис, Геза Вадим

Моделирование формирования шлака в газификаторе с потоком, захватывающем частицы.

Процессы газификации представляют большой интерес в возобновляемой энергетике из-за

возможности получить синтез-газ из биоразлагаемых отходов. Поэтому важно изучить факторы,

которые влияют на эффективность газификации и на долговечность машин, в которых происходит

газификация. В исследовании основное внимание уделяется оптимизации газификатора, где частицы

сырья захватываются потоком, за счет уменьшения образования шлака на его стенах и снижения

затрат на техническое обслуживание. Для «газификатора в потоке» разработана математическая

модель CFD как модель реального газификатора, представленная в 3D с соответствующей сеткой.

Турбулентный поток газа в газификаторе моделируется с помощью k-ε подхода, учитывающего

процессы испарения, сжигания и газификации угля. Проведены различные варианты моделей,

получены результаты для разных позиций впуска воздуха и отслеживания частиц различных

размеров, подвергающихся удалению летучих веществ и газификации. Модель идентифицирует

потенциальные проблемные зоны, где большая часть частиц сталкивается со стенками газификатора.

Это указывает на области риска, в которых, вероятно, образуются зольные отложения. В заключение

обсуждается влияние размера частиц, поступающих в основной газификатор, на формирование

зольного слоя на отверстии воздухозаборника. Предлагаются жизнеспособные решения для

уменьшения количества нежелательных отложений. Кроме того, проведена оценка влияния

различных факторов, таких как температура, свойства газа и концентрация газа, и также различных

сил, действующих на частицы, подвергающиеся газификации.

Сатыбалдин А.Ж, Айтпаева З.К., Оспанова Д.А.

Электрогидроимпульсті өңдеу кезінде мұнайдың бензинді фракциясының қасиеті мен

құрылымына катализатордың әсерін зерттеу.

Сұйықтарды электрогидроимпульстік әдіспен ӛңдеудің күрделі тәжірибелі орындалуы нәтижесінде,

оның су-органикалық дисперстік жүйеге әсерінің механизмі толық зертттелмеген. Сұйықтар мен

кӛмірсутек қоспаларын электрогидроимпульстік ӛңдеу кӛптеген жағдайларда жеңіл және орташа

фракциялардың бӛлінуін жеңілдетуге мүмкіндік береді. Мақалада алынған фракциялардың

қасиеттеріне электрогидроимпульстік әсердің зерттеу нәтижелері келтірілген. Зерттеу нәтижелерінде

Қаражанбас кен орны мұнайының кинематикалық тұтқырлығы ӛлшемінің максималды азаюын

қамтамасыз ететін шарттар анықталды. Жоғары тұтқырлы мұнайдың жеңіл және орта

фракцияларының шығымын арттыруға мүмкіндік беретін электрогидроимпульстік әсермен ӛңдеу

уақытының ұзақтығы анықталды. Жоғары тұтқырлы мұнайды ӛңдеудің тиімді параметрлері

анықталды: коммутирлеуіш қондырғының разрядты кернеуінің және конденсатор батареясының

сиымдылығының мәндері.

Сатыбалдин А.Ж, Айтпаева З.К., Оспанова Д.А.

Исследование влияния катализатора на состав и структуру бензиновой фракции нефти при

электрогидроимпульсной обработке.

В результате сложного практического осуществления электрогидроимпульсной обработки жидких

сред до сих пор не достаточно полностью изучен механизм его влияния на свойства водно-

органической дисперсной системы. Электрогидроимпульсная обработка смеси жидкости и

углеводорода дает возможность в ряде случаев облегчить разделение легкой и средней фракции. В

статье приведены результаты исследование влияния электрогидроимпульсного воздействия на

свойства полученных фракций. В результате исследования определены условия, обеспечивающие

максимальное уменьшение величины кинематической вязкости нефти месторождения Каражанбас.

Установлена продолжительность времени электро-гидроимпульсной обработки, при котором

увеличивается выход легкой и средней фракций высоковязкой нефти. Определены оптимальные

параметры обработки высоковязкой нефти: значения разрядного напряжения коммутирующего

устройства и емкости конденсаторной батареи.

SUMMARIES 133

Төлеуов Ғ., Исатаев М.С., Сейдулла Ж.К.

Күрделі ағыстарды тәжірибелік зерттеу (үшөлшемді ағынша және дене соңындағы із).

Шекті ӛлшемді орай ағатын беттің жылу алмасуына зерттеу жүргізілді. Күрделі ағындардағы ірі

масштабты құрылымдардың дамуын зерттеудің тәжірибелік нәтижелері кӛрсетілген (дене соңындағы

із). Осындай ағыстардың үшӛлшемді еркін ағыншалармен жалпы ұқсастықтарының заңдылықтары

(аналогиясы) анықталды. Турбулентті еркін үшӛлшемді ағыншалардағы құйындар мен құйынды

кластерлердегі жылдамдықтар ӛрістерінің таралуы күрделі ағыншалы ағындардың түрлерінің бірі

ретінде анықталды. Күрделі ағыншалы ағындардың түрлері салыстырылды.

Толеуов Г., Исатаев М.С., Сейдулла Ж.К.

Экспериментальное исследование сложных потоков (трехмерный джет и тепловой след).

Проведены исследования теплообмена обтекаемой поверхности конечного размера. Показаны

экспериментальные результаты исследования развития крупномасштабных образований в сложных

потоках (след за телом). Обнаружены общие закономерности (аналогия) таких потоков с трехмерной

свободной струей. Распределение полей скоростей в вихрях и вихревых кластерах в турбулентных

свободных трехмерных струях были идентифицированы как одни из разновидностей сложных

струйных потоков. Показано сравнение разновидностей сложных струйных потоков.

Ершин Ш.А., Ершина А.К., Ыдырысова А.

Айналу өсі вертикаль орналасқан қос роторлы Бидарье-1 жел қондырғысы.

Мақала қазіргі заманғы жел энергетикасының мәселелеріне арналған. Қос роторлы Бидарье жел

энергетикалық қондырғысының артықшылықтары мен техникалық сипаттамалары сипатталған.

Айналу ӛсі вертикаль орналасқан қос роторлы Бидарье-1 жел турбинасының жартылай ӛндірістік

үлгісінің жұмыс істеу принципі мен концепциялары кӛрсетілген. Энергоблок конструкциясының

айырықша ерекшелігі, жел турбинасымен қосылған айналмалы қозғалыстағы валдардың бір-бірінен

тәуелсіз жұмыс істеу принципін пайдалану ұсынылған. Осы қарастырылып отырған Бидарье-1

оригинальді конструкциясы жел энергиясын пайдалану коэффициентінің жоғарғы мәнін алуға

мүмкіндік тудырады.

Ершин Ш.А., Ершина А.К., Ыдырысова А.А.

Вертикально-осевая двухроторная ветроустановка Бидарье-1.

Статья посвящена проблемам современной ветроэнергетики. Описаны технические характеристики и

преимущества двухроторных ветроэнергетических установок Бидарье. Показана концепция и

принцип работы оригинальных вертикально осевых двухроторных полупромышленных образцов

Бидарье-1. Предлагается использование независимого принципа работы вращающихся валов,

соединенных с ветровой турбиной, как отличительная особенность конструкции этого энергоблока.

Данная оригинальная конструкция Бидарье-1 позволяет получить высокий коэффициент

использования энергии ветра.

Супрун Т.Т.

Іздерге ие стационарлы емес ағынды физикалық модельдеу.

Турбомашиналардың күректер аралығындағы арналарда болатын ағын жоғары ағыс бойынша

орналасқан қалақшалы сақиналардан қалатын іздерінің нәтижесінде стационарлы емес болып

табылады. Тербелмелі цилиндр және «тежегішінің дӛңгелекнің» іздері бар стационарлы емес

ағындарды модельдеу үшін ең кӛп таралған генераторлар болып табылады. Жұмыстың мақсаты екі

түрлі ізі шығаратын генераторлар үшін сыртқы ағынның гидродинамикалық сипаттамаларын

салыстыру болып табылады. Жылдамдықтың корытқы бойлық пульсацияларын турбулентті және

стационарлық емес құраушыларға бӛлу әдістерін дамытуға ерекше назар аударылады. Осындай

ығысуы жоқ эквивалентке ие ағынмен айырбастау арқылы периодты стационарлы емес сыртқы

ағынның гидродинамикалық сипаттамаларын орташаландыру әдістері кӛрсетілді.


Супрун Т.Т.

Физическое моделирование нестационарного потока со следами.

Течение в межлопаточных каналах турбомашин является нестационарным из-за влияния следа от

лопастных колец, расположенных вверх по течению. Колеблющийся цилиндр и беличье колесо

являются наиболее распространенными генераторами следов для моделирования нестационарных

потоков со следами. Целью работы есть сравнение гидродинамических характеристик внешнего

потока для двух различных генераторов следов. Особое внимание уделено развитию методов

разделения суммарной продольной пульсаций скорости на турбулентную и нестационарную

составляющие и осреднения гидродинамических характристик внешнего потока с периодической

нестационарностью путем замены такого течения бессдвиговым эквивалентом.

Сақыпова С.Е., Танашева Н.К., Құсайынова А.Қ.

Кеуек бетті екі цилиндрлік қалақшалы желқозғалтқышының аэродинамикасын зерттеу.

Мақалада қалақшасы ретінде екі айналмалы цилиндрлерден құрастырылған жел турбинасының әр

түрлі ағынмен орап ӛту шарттары кезіндегі аэродинамикалық сипаттамаларын зерттеудің нәтижелері

қарастырылды. Цилиндрлік қалақшалардың беттері кеуекті және кӛлденең қимасы тұрақты екі

қалақшалы жел турбинасының моделі құрастырылып жасалды. Тәжірибелі макеттің сипаттамалары

және ӛлшеулерді жүргізу әдістемесі қысқаша сипатталған. Ауа ағынының әр түрлі орап ӛту

жағдайларында жел турбинаның аэродинамикалық сынақтар бойынша нәтижелері келтірілген.

Мандайлық кедергі күші, кӛтеру күші және тарту күшінің ауа ағынының жылдамдығынан

тәуелділіктері алынды. Ауа ағынының жылдамдығы ӛсуімен кеуек бетті екі цилиндрлік

қалақшалардан құрастырылған жел турбинасының аэродинамикалық күштерінің ӛзгеру

заңдылықтары ағынмен орап ӛтудің физикалық суретіне сәйкес келеді.

Сакипова С.Е., Танашева Н.К., Кусаиынова А.К.

Изучение аэродинамики двухлопастной ветротурбины с пористой поверхностью

цилиндрических лопастей

В статье обсуждаются результаты изучения аэродинамических характеристик двухлопастной

ветротурбины с вращающимися цилиндрами при различных условиях обтекания. Разработан и

изготовлен макет двухлопастной ветротурбины с пористой поверхностью цилиндрических лопастей

постоянного сечения. Кратко описываются характеристики опытного макета и методика проведения

измерений. Приведены результаты аэродинамических испытаний ветротурбины при различных

условиях обтекания. Получены зависимости подъемной силы, силы лобового сопротивления и силы

тяги от скорости воздушного потока. Закономерности изменения аэродинамических сил

двухлопастной ветротурбины с пористой поверхностью цилиндрических лопастей с увеличением

скорости набегающего воздушного потока соответствуют физической картине обтекания.

INFORMATION ABOUT AUTHORS 135

INFORMATION ABOUT

AUTHORS

АВТОРЛАР ТУРАЛЫ

МӘЛІМЕТТЕР

СВЕДЕНИЯ

ОБ АВТОРАХ

Afanasyev, D.A. - PhD, Senior research fellow, Executive Director of the Institute of Applied Mathematics,

Ministry of Education and Science of Republic Kazakhstan, Karaganda, Kazakhstan

Agelmenev, M.E. – Doctor of chem. sciences, Professor, Karaganda State University named after E.A.

Buketov, Karaganda, Kazakhstan

Aitpaeva, Z.K. - Candidate of chem. sciences, Docent, Physical-Technical Faculty, Karaganda State

University named after E.A. Buketov, Karaganda, Kazakhstan

Amochaeva, G.P. – Senior Lecturer, Department of Radiophysics and Electronics, Physical-Technical

Faculty, Karaganda State University named after E.A. Buketov, Karaganda, Kazakhstan

Askerbekova, A.A. –– student, Department of Radiophysics and Electronics, Physical-Technical Faculty,

Karaganda State University named after E.A. Buketov, Karaganda, Kazakhstan

Bektasova, G.S. – Candidate of philosophical sciences, Associate Professor, Head of the Department of

Physics and Technology, S. Amanzholov East Kazakhstan State University, Ust-Kamenogorsk, Kazakhstan

Bondarev, A.I. – Senior researcher, Semiconductor Instrument Manufactoring Educational Laboratory, of

Department of Physics and Technology, al-Farabi Kazakh National University, Almaty, Kazakhstan

Bratukhin, S.M. – Candidate of chem. sciences, Head of the Department of Informatics and Chemical

Technology, Central Kazakhstan Academy, Karaganda, Kazakhstan

Chirkova, L.V. – Candidate of phys.-math. sciences, Associate Professor, Department of Radiophysics and

Electronics, Karaganda State University named after E.A. Buketov, Karaganda, Kazakhstan

Dikhanbaev, K.K. - Candidate of phys.-math. sciences, Associate Professor, Head of the Semiconductor

Instrument Manufactoring Educational Laboratory, Department of Physics and Technology, al-Farabi

Kazakh National University, Almaty, Kazakhstan

Ermaganbetov, K.T. - Candidate of phys.-math. sciences, Associate Professor, Department of Radiophysics

and Electronics, Karaganda State University named after E.A. Buketov, Karaganda, Kazakhstan

Geza, Vadims - Ph.D, Senior researcher, Laboratory for mathematical modelling of environmental and

technological processes, University of Latvia, Riga, Latvia

Ibrayev, N.Kh. - Doctor of phys.-math. sciences, Professor, Director of Institute of Molecular

Nanophotonics, E.A. Buketov Karaganda State University, Karaganda, Kazakhstan

Imanbayeva, A.K.- Candidate of phys.-math. sciences, Associate Professor, al-Farabi Kazakh National

University, IETP, Almaty, Kazakhstan

Ismailov, Zh.T. – Candidate of phys.-math. sciences, Associate Professor, Department of Radiophysics and


Issatayev, M.S. - Candidate of phys.-math. sciences, Associate Professor, Department of Heat and Mass

Transfer, IETP, al-Farabi Kazakh National University, Almaty, Kazakhstan.

Jakovics, Andris - Doctor of phys.-math. sciences, Head of the Chair for Electrodynamics and Continuum

Mechanics, University of Latvia, Riga, Latvia

Kambarova, Zh.T. – PhD, Docent, Physical-Technical faculty, Karaganda State University named after

E.A. Buketov, Karaganda, Kazakhstan

Karibayev, B.A. – PhD, Senior lecturer, IETP, al-Farabi Kazakh National University, Almaty, Kazakhstan

Karstina, S.G. - Doctor of phys.-math.sciences, Professor, Head of the Postgraduate Education and

International Programmes Department, Karaganda State University named after E.A. Buketov, Karaganda,

Kazakhstan

Kheyfetz, M.L. - Doctor of techn.sciences, Professor, «Center» SSPA, NAS of Belarus, Minsk, Belarus.


Klimenko, S.A. - Doctor of techn.sciences, Professor, V.N. Bakul Institute for Superhard Materials, NAS of

Ukraine, Kiev, Ukraine.

Kolmakov, A.G. - Doctor of phys.-math. sciences, Professor, A.A. Baykov Institute of Metallurgy and

Materials Science, Russian Academy of Sciences, Moscow, Russia.

Komarov, A.I. - Candidate of techn. sciences, Head of the laboratory, Joint Institute of Mechanical

Engineering of NAS of Belarus, Minsk, Belarus

Komarova, V.I - Candidate of techn. sciences, Leading Researcher, Joint Institute of Mechanical

Engineering of NAS of Belarus, Minsk, Belarus

Kostromina, O.S. - Candidate of phys.-math. sciences, Lobachevsky State University of Nizhny Novgorod,

Nizhny Novgorod, Russia

Kumekov, S. E. - Doctor of phys.-math. sciences, Professor, Director of the Hi-Tech Engineering Institute,

Satbayev University (JSC Kazakh National Research Technical University named after K.I. Satpaev),

Almaty, Kazakhstan

Kussaiynova A.K. - master student, Physical-Technical Faculty, Karaganda State University named after

E.A.Buketov, Karaganda, Kazakhstan

Makhanov, K.M. - Candidate of techn. sciences, Associate Professor, Department of Radiophysics and


Musabek, G.K. - PhD, Senior lecturer, Department of Physics and Technology, al-Farabi Kazakh National

University, Almaty, Kazakhstan

Namazbayev, T.A. - Master, Lecturer, al-Farabi Kazakh National University, IETP, Almaty, Kazakhstan

Nurmakhanova, A.K. - PhD student, Department of Physics and Nanotechnology, Karaganda State


Omarova, Zh.T. – Teacher, Department of Radiophysics and Electronics, Physical-Technical Faculty,

Karaganda State University named after E.A. Buketov, Karaganda, Kazakhstan

Ospanova, D.A. - Master, Senior lecturer, Physical-Technical faculty, Karaganda State University named

after E.A. Buketov, Karaganda, Kazakhstan

Polikarpov, V.V. - Master, Engineer, Head of the Department of Informatics and Chemical Technology,

Central Kazakhstan Academy, Karaganda, Kazakhstan

Potapov, A.A. - Doctor of phys.-math. sciences, Professor, Academician, Head of the Chinese-Russian

laboratory of informational technologies and signals fractal processing of JNU-IREE RAS, JiNan University

(JNU), Guangzhou, China, V.A. Kotelnikov Intstitute of Radio Engineering and Electronics, RAS, Moscow,

Russia.

Rakut, I.V. - Candidate of phys.-math. sciences, Lobachevsky State University of Nizhny Novgorod,

Nizhny Novgorod, Russia

Rassadin, A.E. - Member of Direction, Nizhny Novgorod Mathematical Society, Nizhny Novgorod, Russia

Sabiev, S.Y. - Master student, S. Amanzholov East Kazakhstan State University, Ust-Kamenogorsk,

Kazakhstan

Saitova, N. K. – PhD student, Assistant, Department of General and Theoretical Physics, Satbayev

University (JSC Kazakh National Research Technical University named after K.I. Satpaev), Almaty,

Kazakhstan

Sakipova, S.E. - Candidate of phys.-math. sciences, Professor, Physical-Technical Faculty, Karaganda State

University named after E.A. Buketov, Karaganda, Kazakhsta

Salkeyva, A.K. - Candidate of chem. sciences, Docent, Karaganda State Technical University, Karaganda,

Kazakhstan

Satybaldin, A.Zh. - Candidate of chem. sciences, Docent, Physical-Technical faculty, Karaganda State


INFORMATION ABOUT AUTHORS 137

Saulebekov A.O. - Doctor of phys.-math. sciences, Professor, M.V. Lomonosov Moscow State University,

Kazakhstan branch, Astana, Kazakhstan

Seidulla, Zh. – Master, Lecturer, Department of Heat and Mass Transfer, IETP, al-Farabi Kazakh National

University, Almaty, Kazakhstan.

Senyut, V.T. - Candidate of phys.-math. sciences, Leading Researcher, Joint Institute of Mechanical

Engineering of NAS of Belarus, Minsk, Belarus.

Serikov, T.M. – PhD, Senior lecturer, Department of Physics and Nanotechnology, Karaganda State


Shabdan, E. - PhD student, of Department of Physics and Technology, al-Farabi Kazakh National


Sivakov, V.A. - PhD, Professor, Leibniz Institute of Photonic Technology, Jena, Germany

Somsikov, V.M. - Doctor of of phys.-math. Sciences, Professor, Head of a laboratory, Institute of the

Ionosphere, Almaty, Kazakhstan

Suprun, T. - Candidate of techn. sciences, Senior Scientific Researcher, Institute of Engineering

Thermophysics National Academy of Sciences of Ukraine, Kyiv, Ukraine

Syrgaliyev, E. O. - Candidate of phys.-math. sciences, Professor, Director of the Center of Almaty

University of Energy and Communications.

Tanasheva, N.K. -Ph.D, Physical-Technical Faculty, Karaganda State University named after E.A. Buketov,

Karaganda, Kazakhstan

Temirbayev, A.A. - PhD, Senior lecturer, al-Farabi Kazakh National University, IETP, Almaty, Kazakhstan

Toleuov, G. - Candidate of phys.-math. sciences, Associate Professor, Department of Heat and Mass

Transfer IETP, al-Farabi Kazakh National University, Almaty, Kazakhstan

Vityaz, P.A. – Doctor of techn. sciences, Professor, Member of the National Academy of Sciences of

Belarus, Presidium of the National Academy of Sciences of Belarus, Minsk, Belarus.

Ydyryssova, A.А. - Master student, Kazakh State Women’s Teacher Training University, Almaty,

Kazakhstan

Yershin, Sh.A. - Doctor of techn. sciences, Professor, al-Farabi Kazakh National University, Almaty,

Kazakhstan

Yershina, A.K. - Doctor of phys.-math. sciences, Professor, Kazakh State Women’s Teacher Training


Zageris, Girts – Researcher of the Laboratory for mathematical modelling of environmental and

technological processes, University of Latvia, Riga, Latvia

Zeinidenov, A.K. – PhD, Associate Professor, Department of Radiophysics and Electronics, Karaganda

State University named after E.A. Buketov, Karaganda, Kazakhstan

Zhanabaev, Z.Zh. - Doctor of phys.-math. sciences, Professor, al-Farabi Kazakh National University, IETP,

Almaty, Kazakhstan


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UDC

TITLE

Smith J.H., Cooper H.J.

Karaganda State University named after E.A. Buketov, Karaganda, Kazakhstan, Universitetskaya Str. 28, Karaganda, 100028, Kazakhstan, email@for_correspondence.kz

Abstract

Keywords:

Introduction

Article text. Article text. Article text. Article text. Article text. Article text. Article text. Article

text. Article text. Article text Article text. Article text. Article text. Article text. Article text Article

text. Article text. Article text. Article text. Article text Article text. Article text. Article text. Article

text. Article text Article text. Article text. Article text. Article text. Article text…

Reference Format (specimen)

1 Nahar J., Wahedra M. Elastic scattering of positrons and electrons by argon. Physical Rewiew A,

1987, Vol. 35, No. 5, pp. 2051 – 2064.

2 Rivoalen H. Electrotubular heat exchanger in chemical industry. Proceeding of the 12th International

Congress on Electricity Applications. Birmingham, 1996, pp. 29 – 39.

3 Conrad H., Muhlbauer A., Thomas R. Elektrothermische Verfahrenstechnik. Vulkan-Verlag, Essen

Publ., 1993, 240 p.

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