Integrated simulation system
for soft materials

August 15, 2019
JSOL Corporation
Engineering Technology Division

http://www.j-octa.com

JSOL Corporation
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
Structure, Production

電磁界解析プロダクト

Copyright © 2019

JSOL Corporation. All Rights Reserved.

Material Simulation

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Electro Magnetic

Atomistic modeling
Force Field DB

EAM + LJ

REAXFF

OPLS (AA,UA), LOPLSDREIDING (AA, UA)
UFF
AMBER
GAFF
CLAYFFI/F with Direct Force Field (TEAM-LS&MS)
Point charge can be calculated by direct running of ABINIT-MP, Firefly, Gaussian, and MOPAC

Force Field Estimation and Optimization

SIESTA Interfacial Energy Tool
LJ Potential for Inorganic/Organic interface

Optimization of Bond/Angle/Torsion potential
Comparison with QM calculation

Copyright © 2019

JSOL Corporation. All Rights Reserved.

2

Multi-scale simulation : DFT to Molecular dynamics
SIESTA Interfacial Energy Tool
Adsorption of Butane molecules onto Cu
surfaceResults of DFT was fitted with Generalized
Lennard Jones inter-atomic potentials
The obtained LJ potentials were used in theclassical MD calculation
Composite materials, Adhesive, Electrode, etc.

Molecular Dynamics

Density Functional Theory
Butane on Cu(111) surface

Copyright © 2019

JSOL Corporation. All Rights Reserved.

3

Create large systems and draw those systems• Create large models• High-speed drawing
500
UDF （Line）(molecular boundary) [s]Time for drawing[s]400

UDF （Line）(molecular boundary) [s] (new)UDF （Line）(boundary off) [s]300
Drawing object （Line） [s]

200

100

01mil.

5.5mil.

8.5milNumber of particle

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JSOL Corporation. All Rights Reserved.

412mil.

Multi-scale modeling: Zooming
Mean Field/DPD

Mean Field/DPD

CGMD

FEM(MUFFIN)

Density Biased MC for initial structure
External fieldfrom 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.

5

Finite Element Modeling: RVE
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
Voxel mesh

Nonlinear Structure
AnalysisHighly packed fillers
shape &position

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JSOL Corporation. All Rights Reserved.

6Machine Learning
SMILES

Many MD systems are prepared andproperties (density, modulus, Tg) arecalculated.

Convert to3D model
From SMILES to 3D structureon J-OCTA, automatically

High-throughput MD simlation
using python and J-OCTA API

2.00
0.00
-10.00

-8.00

-6.00

-4.00

-2.00

0.00

2.00

4.00

Results are stored in DB.

-2.00
-4.00
-6.00
-8.00

GCN
Random forest
線形 (GCN)
線形 (Random forest)

QSPR (Quantitative Structure Property Relationship)
With Deep Learning (Tensorflow/DeepChem by Google)-10.00

Copyright © 2019

JSOL Corporation. All Rights Reserved.

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Summary• Multi-scale simulations from microscopic to mesoscopic.
• Large systems for modeling and drawing.

• Academic price & student edition
http://49.212.191.63/phpBB/ (http://octa.jp/)

Copyright © 2019

JSOL Corporation. All Rights Reserved.

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Thank you for your attention.

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

Copyright © 2019

JSOL Corporation. All Rights Reserved.

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