I nt egr at ed si m ul at i on syst em f or sof t m at eria ls

From molecular characteristics

to material properties
J-OCTA is an integrated simulation system for
materials research and development
J-OCTA supports understanding of mechanisms and estimation of material proper-
ties from the atomistic scale to the micrometer scale in the development of a wide
variety of materials, such as rubbers, plastics, thin films, coatings, and electrolytes.
J-OCTA can be used as a knowledge discovery tool to understand complicated
properties and phenomena that could not be fully grasped through experiment.

Molecular Dynamics Simulation (COGNAC, VSOP)

■ Evaluate and predict the static and dynamic properties of the material at the
atomistic/molecular level. Parallel MD Simulation Engine “VSOP”
■ Supports Full Atomistic model (detailed model dealing with all atoms) and
VSOP is a parallel MD simulation engine for large scale
Coarse Grained model (model dealing with groups of atoms as units). computation with high speed. ※VSOP supports a parts of COGNAC.
■ Calculate large scale phenomena in space and time by using Coarse Grained
[ Speed improvement with 6.8 million particles ] [ Speed improvement with 63 million particles ]
model. Estimation of Coarse Grained potential is available.
Calculation Time Calculation Time

■ By writing chemical formulas on the GUI, force-field parameters in Full Rate of speed improvement
Ideal rate of speed improvement
Rate of speed improvement
Ideal rate of speed improvement

Rete of speed improvement (Based on 8 parallels)

Rete of speed improvement (Based on 8 parallels)

Atomistic model are set automatically and 3D molecular structures can be
Calculation Time [ms/step]

Calculation Time [ms/step]

created easily.
■ Easy operation for modeling of block copolymers and random copolymers,

as well as polymer tacticity control.

■ Converter function for LAMMPS and GROMACS is available.
Number of parallel Number of parallel

■ Interface for DFF (Direct Force Field) and direct interface for quantum
Bead-Spring Model
chemical calculations (Gaussian and PC-GAMESS/Firefly) are available.
※Used Super Computer “FOCUS” for the bench mark of computation speed.
※VSOP has been developed in collaboration of JSOL and JAEA.

Zooming / Reverse Mapping

●
Zooming function ●
Reverse Mapping function
Generate Coarse Grained or Generates Full Atomistic
Full Atomistic model using model using the molecular
Monomer Modeling Polymer Modeling
the volume fraction distribution structure obtained by Coarse
obtained by Mean Field method Grained molecular dynamics.
(SUSHI).

Full Atomistic and Coarse Grained model

g(r)

Coarse Grained molecules using Reverse mapping from Coarse Grained

r[Å] the volume fraction distribution model to Full Atomistic model
Modeling of the Inorganic / Organic Interface Radial Distribution Function for Coarse of SUSHI (Mean Field method).
Grained units and Potential (non-bond).
 Integrated Simulation System for Soft Materials

Interface and Phase Separation Simulation (SUSHI, COGNAC-DPD)

■ Predict phase separated and interface structure of materials including
molecules of various structures or block copolymers by using Mean Field
method (SUSHI) or Dissipative Particle Dynamics method (COGNAC-DPD).
■ Function to estimate interaction parameters (χ parameters) is available.

■ Convert the obtained phase separated structure to finite element mesh. Sulfonic acid
R e d : Electrolyte hydrophobic area group
Green : Electrolyte hydrophilic group
B l u e : Water

Analysis of Polyelectrolyte Membrane Mesh Creating Function

for Fuel Cell of phase separated structure
for Finite Element Method

Rheology Simulation (PASTA, NAPLES)

1.0E+06
■ Predict rheological properties of polymers melts and polymeric solutions
using Slip-link model (PASTA) and Primitive Chain Network (NAPLES), with
1.0E+05
consideration of the influence of branched structure and molecular weight

G',G'' [Pa]
distribution characteristics. G'(Simulation)
1.0E+04
■ Predict relaxation modulus, storage and loss modulus, and elongational
G''(Simulation)
G'(Experiment)
G''(Experiment)
viscosity etc. 1.0E+03
1.0E+00 1.0E+01 1.0E+02 1.0E+03 1.0E+04 1.0E+05
ω [rad/sec]
NAPLES Dynamic Viscoelasticity

Multi-Phase Material Simulation (MUFFIN)

■ The elastic simulation by using Finite Element Method(FEM) for
phase separated structure obtained by Mean Field method etc.
■ Mesh generator function.

■ Evaluate micro-fluid phenomena with multi components.

Phase separated structure Strain energy on interface Regular mesh and volume
in thin film by Finite Element Analysis for fraction distribution obtained
phase separated elastic material. by SUSHI(Mean Field).
H

H O
C H

H
O

C
H

H
O
QSPR (Quantitative Structure-Property Relationships)
■ Various properties of polymers are estimated simply by inputting the
molecular structure.
After the molecular
■ Many properties are obtained including density, coefficient of thermal structure completed.

expansion, glass transition temperature, Poisson`s ratio, and electric

permittivity etc. in a short time.
■ Useful for molecular design of organic polymers.

Monomer Modeler
Property List

Example Data Base

■ Store
analysis data into Data Base and allows Example of data -Properties of the polymer material-
searching by keywords. ●
Diffusion of small molecules in the polymer
■ Sharing the know-how of analysis.
●
Optical properties (birefringence)
●
Glass Transition Temperature
■ Many analysis case studies are provided as ●
Mechanical Properties (Uniaxial Elongation, Crosslinking Structure)
sample which include the scenario function to ●
Viscosity
trace the steps of the analysis not only input ●
Interfacial Tension
and output files. Scenario Navigator ●
The average modulus of elasticity of the phase separated structure
 Integrated Simulation System for Soft Materials

Structure of J-OCTA About OCTA

■ J-OCTA platform ■ MUFFIN modeler (Multi-phase material modeler) OCTA is an integrated simulation system for soft materials
　　　Molecular orbital method interface
　　　　○ ■ VSOP (Parallel molecular dynamics engine) developed by the joint project of industry and academia funded
　　　Example database
　　　　○ ■ QSPR (Quantitative Structure-Property Relationships) by Ministry of Economy, Trade and Industry(METI), Japan.
■ COGNAC modeler (Molecular Dynamics modeler) ■ Reverse mapping function OCTA consists of several simulation engines and mutual
including DPD (Dissipative Particle Dynamics) ■ Solubility coefficient estimation function platform to bridge microstructural (and molecular) characteris-
modeler ■ Function for estimating χ parameters from phase diagrams tics of soft materials with their material properties by multi scale
■ PASTA / NAPLES modeler (Rheology modeler) ■ KRI-NIWA (High accurate group contribution method) and multi-physics simulation technology. OCTA is free of charge
■ SUSHI modeler (Dynamical Mean Field modeler) and distributed with an open source policy.
For more information visit OCTA Site “http://www.octa.jp”

J-OCTA OCTA
COGNAC modeler COGNAC

SUSHI modeler SUSHI

PASTA modeler PASTA

Project
Example database
management NAPLES modeler NAPLES

: platform
MUFFIN modeler MUFFIN

Engine functions
(local/remote/parallel supported)

Data (UDF) editing

Scenario
3D drawing

Script (Python & Extended Python) function

Molecular orbital
method interface

QSPR VSOP KRI-NIWA

(Quantitative Structure-Property Relationships) (Parallel molecular dynamics engine) (High accurate group contribution method)

Solubility coefficient Function for estimating χ parameters

Reverse mapping function estimation function from phase diagrams

Recommended operating environment Support

J-OCTA platform Analysis engine ■ Providing extensive seminars which ranging
Windows / Linux from basic theory to operating procedures.
*Linux recommended version ■ Support service available by specialist staff
Windows Vista ( 32bit , 64bit )
OS Red Hat Enterprise Linux release 5.9 (x86_64)
Windows 7 ( 32bit , 64bit ) Red Hat Enterprise Linux release 6.4 (x86_64)
via e-mail etc.
CentOS 5.9(x86_64) / CentOS 6.4(x86_64) ■ Assistance service will be provided during
*Parallel simulation of COGNAC on WindowsXP(32bit) is not possible. initial implementation of J-OCTA.
CPU multi-core CPU is recommended multi-core CPU is recommended
Memory 2 GB or more recommended (min. 1 GB) 2 GB or more recommended
Contract analysis services
Hard disk 80 GB or more free space recommended(min. 2 GB) 80 GB or more free space recommended
OpenGL-compatible graphics card ■ JSOL undertakes outsourced analysis work.
Graphics (nVidia, AMD recommended) ■ JSOL provides engineering services such
Screen resolution 1024 x 768 or more recommended as comparison/verification of analyses with
Display color 65536 colors or more recommended experiments and advice on materials design.

Detailed information can be found on this website http://www.j-octa.com/

JSOL CORPORATION Engineering Technology Division

Tokyo / Harumi Center Bldg. 2-5-24 Harumi, Chuo-ku, Tokyo 104-0053
Phone : +81(3)5859-6020 Fax : +81(3)5859-6035
Nagoya / Marunouchi KS Bldg. 2-18-25 Marunouchi, Naka-ku, Nagoya 460-0002
Phone : +81(52)202-8181 Fax : +81(52)202-8172
Osaka / Tosabori Daibiru Bldg. 2-2-4 Tosabori, Nishi-ku, Osaka 550-0001
Phone : +81(6)4803-5820 Fax : +81(6)6225-3517 JOC主1E-201403
E-mail cae-info@sci.jsol.co.jp URL http://cae.jsol.co.jp/
March 2014