integrated simulation system for soft materials - lammps · 2019. 9. 9. · integrated simulation...
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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
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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
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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
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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]
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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
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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
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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
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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.