Integrated simulation system

for soft materials

August 15, 2019

JSOL Corporation

Engineering Technology Division

http://www.j-octa.com

Copyright © 2019 JSOL Corporation. All Rights Reserved.

JSOL Corporation

1

電磁界解析プロダクト

Tokyo, Osaka, Nagoya office in Japan

System Integration and CAE, Simulation

1,300 employees (150 for Simulation field)

More than 20 CAE, Simulation Software packages

Material Simulation

Electro MagneticStructure, Production

Copyright © 2019 JSOL Corporation. All Rights Reserved. 2

Atomistic modeling

Force Field DBOPLS (AA,UA), LOPLS

DREIDING (AA, UA)

UFF

AMBER

GAFF

CLAYFF

I/F with Direct Force Field (TEAM-LS&MS)

Point charge can be calculated by direct running of ABINIT-MP, Firefly, Gaussian, and MOPAC

EAM + LJ

Force Field Estimation and OptimizationOptimization of Bond/Angle/Torsion potential

Comparison with QM calculation

SIESTA Interfacial Energy Tool

LJ Potential for Inorganic/Organic interface

REAXFF

Copyright © 2019 JSOL Corporation. All Rights Reserved.

Multi-scale simulation : DFT to Molecular dynamics

3

Butane on Cu(111) surface

SIESTA Interfacial Energy ToolAdsorption of Butane molecules onto Cu surfaceResults of DFT was fitted with Generalized Lennard Jones inter-atomic potentialsThe obtained LJ potentials were used in the classical MD calculationComposite materials, Adhesive, Electrode, etc.

Density Functional Theory Molecular Dynamics

Copyright © 2019 JSOL Corporation. All Rights Reserved.

Create large systems and draw those systems

• Create large models

• High-speed drawing

4

0

100

200

300

400

500

1mil. 5.5mil. 8.5mil 12mil.

Tim

e fo

r d

raw

ing[

s]

Number of particle

UDF （Line）(molecular boundary) [s]

UDF （Line）(molecular boundary) [s] (new)

UDF （Line）(boundary off) [s]

Drawing object （Line） [s]

Copyright © 2019 JSOL Corporation. All Rights Reserved. 5

Multi-scale modeling: Zooming

Mean Field/DPD

CGMD

Mean Field/DPD

FEM(MUFFIN)Density Biased MC for initial structure

External field

from volume fraction

to modulus distribution

Reverse mapping from Kremer-Grest model and CGMD to FAMD

for the relaxed amorphous structure

Copyright © 2019 JSOL Corporation. All Rights Reserved.

Finite Element Modeling: RVE

6

From phase separation to STL of interface or Voxel mesh.

Creating filler dispersion (MD or RMC) to STL or position information.

Direct calculation of LS-DYNA, I/F with DIGIMAT

Highly packed fillers

shape &

position

Voxel mesh Nonlinear Structure

Analysis

Copyright © 2019 JSOL Corporation. All Rights Reserved.

Machine Learning

7

SMILES

From SMILES to 3D structure

on J-OCTA, automatically

-10.00

-8.00

-6.00

-4.00

-2.00

0.00

2.00

-10.00 -8.00 -6.00 -4.00 -2.00 0.00 2.00 4.00

GCN

Random forest

線形 (GCN)

線形 (Random forest)

QSPR (Quantitative Structure Property Relationship)

With Deep Learning (Tensorflow/DeepChem by Google)

Results are stored in DB.

Many MD systems are prepared and

properties (density, modulus, Tg) are

calculated.

Convert to

3D model

High-throughput MD simlation

using python and J-OCTA API

Copyright © 2019 JSOL Corporation. All Rights Reserved.

Summary

• Multi-scale simulations from microscopic to mesoscopic.

• Large systems for modeling and drawing.

• Academic price & student edition

8

http://49.212.191.63/phpBB/ (http://octa.jp/)

Copyright © 2019 JSOL Corporation. All Rights Reserved. 9

http://www.j-octa.com/

Thank you for your attention.