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

SOCTA001E-1208+81(6)4803-5820 +81(6)6225-3517

Tosabori Daibiru Bldg. 2-2-4 Tosabori, Nishi-ku, Osaka 550-0001Phone: Fax:

+81(52)202-8181 +81(52)202-8172Phone: Fax:

+81(3)5859-6020 +81(3)5859-6035Phone: Fax:Marunouchi KS Bldg. 2-18-25 Marunouchi, Naka-ku, Nagoya 460-0002

Harumi Center Bldg. 2-5-24 Harumi, Chuo-ku, Tokyo 104-0053Tokyo /

/

/

Nagoya

Osaka

JSOL CORPORATION Engineering Technology Division

E-mail j-octa-info@sci.jsol.co.jp URL http://www.jsol.co.jp/english/cae/

Detailed information can be found on this website

* �is product uses OCTA, which was developed through a joint project with industry and academia.

OS

CPU

Memory

Hard disk

Graphics

Screen resolution

Display color

Windows XP(32bit,64bit)/Vista(32bit,64bit)/7(32bit,64bit)

CPU Intel Pentium 4 or later, Core™ 2 Duo recommended

2 GB or more recommended (min.1 GB)

80 GB or more free space recommended (min. 2 GB)

OpenGL-compatible graphics card (nVidia, ATI recommended)

1024 x 768 or more recommended

65536 colors or more recommended

Windows / Linux

CPU Intel Pentium 4 or later, Core™ 2 Duo recommended

2 GB or more recommended

80 GB or more free space recommended

Integrated Simulation System for Soft Materials

Integrated Simulation System for Soft Materials

Structure of J-OCTA

Recommended operating environment

J-OCTA platform Analysis engine

J-OCTA OCTA

Support

Contract analysis services

COGNAC modeler

PASTA modeler

NAPLES modeler

SUSHI modeler

MUFFIN modeler

COGNAC

PASTA

NAPLES

SUSHI

MUFFIN

Engine functions(local/remote/parallel supported)

Data (UDF) editing

Script (Python & Extended Python) function

Molecular orbitalmethod interface

QSPR (Quantitative Structure-Property Relationships)

VSOP (Parallel molecular dynamics engine)

KRI-NIWA (High accurate group contribution method)

Reverse mapping function Solubility coefficient estimation function

Function for estimating χ parameters from phase diagrams

Project managementExample database

Scenario3D drawing

J-OCTA platformCOGNAC modeler (Coarse-grained molecular dynamicsmodeler)Including DPD (Dissipative Particle Dynamics) modeler•PASTA modeler (Rheology modeler)NAPLES modeler (Rheology modeler)SUSHI modeler (Dynamical mean-field modeler)MUFFIN modeler (Multi-phase material modeler)Molecular orbital method interfaceAnalysis example database

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■

■

■

■

■

■

■

VSOP (Fast molecular dynamics engine)QSPR (Quantitative Structure-Property Relationships)Reverse mapping functionSolubility coefficient estimation functionFunction for estimating χ parameters from phase diagrams

■

■

■

■

■

■

■

■

■

■

Customers who apply for a support contract will be provided with support services from specialist staff by email, etc.Assistance in launching analysis work during initial implementation of J-OCTA will be provided.Extensive seminars are held ranging from basic theory to operating procedures.

JSOL undertakes outsourced analysis work.We provide engineering services such as comparison/verification of analyses with experiments and advice on materials design.

From molecular characteristics to material properties

1.0E+03

1.0E+04

1.0E+05

1.0E+06

1.0E+00 1.0E+01 1.0E+02 1.0E+03 1.0E+04 1.0E+05ω [rad/sec]

G',G

'' [Pa

]

G'(Simulation)G''(Simulation)G'(Experiment)G''(Experiment)

Input molecular structure

Polyelectrolyte membrane for fuel cell

Sulfonic acid group

Red : Electrolyte hydrophobic areaGreen : Electrolyte hydrophilic groupBlue : Water

Stress-strain curveGlass transition temperature

Peeling of resin/solid wall surface

Cross-linking reaction of epoxy resin

Diffusion of gas molecules in resin

Gas Solubility Coefficient and Free Volume

Parallel Performance of VSOP

Monomer Modeling

Orientation birefringence

0

10

20

30

40

50

60

70

80

90

100

110

COGNAC VSOP(1PE)

VSOP(2PE)

VSOP(4PE)

VSOP(8PE)

VSOP(16PE)

VSOP(32PE)

VSOP(64PE)

実行時間

[min

]

other

ElectrostaticInteraction

0.84

0.86

0.88

0.90

0.92

0.94

0.96

50 100 150 200 250 300 350 400 450Temperature [K]

Spec

ific v

olum

e [cc

/g]

1 1.5 2 2.5 3 3.5 4

orientation ratio

orienta

tion b

irefr

inge

nce polycarbonate

polystyrene

-0.15

-0.1

-0.05

0

0.05

0.1

0.15

0.2

Example database

Zooming function, reverse mapping function

QSPR (Quantitative Structure-Property Relationships)

Multi-phase material simulation (MUFFIN)

Interface, phase separation simulation (SUSHI, COGNAC-DPD)

Rheology simulation (PASTA, NAPLES)

Molecular dynamics simulation (COGNAC, VSOP)

Modeling of the Inorganic/Organic Interfac

Polymer Modeling

J-OCTA is an integrated simulation system for materials research and developmentJ-OCTA is an integrated simulation system for materials research and development

Integrated Simulation System for Soft Materials

Using a slip-link model (PASTA) and a primitive chain network model (NAPLES), rheological characteristics of polymer melts and polymeric solutions are estimated taking into consideration molecular weight distribution and branching structure, etc.Estimation of relaxation modulus, storage and loss moduli, elongational viscosity, etc. is possible.

Using a phase-separated structure obtained from the mean field method, etc. a finite element method (FEM) simulation of an elastic body is possible. Possesses mesh generation function.Evaluates relationship between microstructure and material properties in composites.Can evaluate micro-fluid phenomena possessing multiple components.

Various properties of polymers are estimated simply by inputting the molecular structure. Many properties are listed in a short period of time including density, coefficient of thermal expansion, glass transition temperature, Poisson`s ratio, and electric permittivity etc.This is a useful tool when carrying out molecular design of organic polymers.

Molecular dynamic structures can be created using component distribution obtained from the mean field method and dissipative particle dynamics.All-atom molecular dynamic structures can be created using molecular structures obtained through coarse-grained molecular dynamics.It is possible to create relaxed molecular structures, which are difficult to create using all-atom model only.

This function compiles analysis data into a database for storage/retrieval. Making use of this function can promote sharing of analysis know-how.Several analysis examples are provided as samples in the database.The analysis examples include, not only data such as input files and results files required in the analysis, but also a scenario function that traces the analysis procedure.

Using the mean field method (SUSHI) and the dissipative particle dynamics method (COGNAC-DPD), phase-separated structure and interfacial geometry, etc. can be estimated for materials including block copolymers and molecules with various structures.Possesses a function for estimating interaction parameters (χparameters).

Evaluation-estimation of static and dynamic characteristics of materials from the atomic/molecular level.Supports all-atom model (detailed model dealing with all atoms) and coarse-grainedmodel (model dealing with groups of atoms as units).Possible to calculate phenomena on a larger scale and over a longer period using coarse-grained model. Possesses a function for estimating coarse-grained potential.By writing chemical formulae on the screen, force-field parameters in all-atom model are set and 3D molecular structures can be easily created.Construction of block copolymers and random copolymers, as well as polymer tacticity control, etc. can also be performed easily.By using parallel molecular dynamics engine VSOP, calculation speeds increase dramatically and large-scale calculations are possible.

J-OCTA is the software that supports understanding of mechanisms and estimation of material properties from the atomic scale to the micrometer scale in the development of a wide variety of materials, such as rubbers, plastics, thin films, coatings, and electrolytes.It can be used as a knowledge discovery tool to understand complicated properties and phenomena that could not be fully grasped through experimental results alone.

From molecular characteristics to material properties

1.0E+03

1.0E+04

1.0E+05

1.0E+06

1.0E+00 1.0E+01 1.0E+02 1.0E+03 1.0E+04 1.0E+05ω [rad/sec]

G',G

'' [Pa

]

G'(Simulation)G''(Simulation)G'(Experiment)G''(Experiment)

Input molecular structure

Polyelectrolyte membrane for fuel cell

Sulfonic acid group

Red : Electrolyte hydrophobic areaGreen : Electrolyte hydrophilic groupBlue : Water

Stress-strain curveGlass transition temperature

Peeling of resin/solid wall surface

Cross-linking reaction of epoxy resin

Diffusion of gas molecules in resin

Gas Solubility Coefficient and Free Volume

Parallel Performance of VSOP

Monomer Modeling

Orientation birefringence

0

10

20

30

40

50

60

70

80

90

100

110

COGNAC VSOP(1PE)

VSOP(2PE)

VSOP(4PE)

VSOP(8PE)

VSOP(16PE)

VSOP(32PE)

VSOP(64PE)

実行時間

[min

]

other

ElectrostaticInteraction

0.84

0.86

0.88

0.90

0.92

0.94

0.96

50 100 150 200 250 300 350 400 450Temperature [K]

Spec

ific v

olum

e [cc

/g]

1 1.5 2 2.5 3 3.5 4

orientation ratio

orienta

tion b

irefr

inge

nce polycarbonate

polystyrene

-0.15

-0.1

-0.05

0

0.05

0.1

0.15

0.2

Example database

Zooming function, reverse mapping function

QSPR (Quantitative Structure-Property Relationships)

Multi-phase material simulation (MUFFIN)

Interface, phase separation simulation (SUSHI, COGNAC-DPD)

Rheology simulation (PASTA, NAPLES)

Molecular dynamics simulation (COGNAC, VSOP)

Modeling of the Inorganic/Organic Interfac

Polymer Modeling

J-OCTA is an integrated simulation system for materials research and developmentJ-OCTA is an integrated simulation system for materials research and development

Integrated Simulation System for Soft Materials

Using a slip-link model (PASTA) and a primitive chain network model (NAPLES), rheological characteristics of polymer melts and polymeric solutions are estimated taking into consideration molecular weight distribution and branching structure, etc.Estimation of relaxation modulus, storage and loss moduli, elongational viscosity, etc. is possible.

Using a phase-separated structure obtained from the mean field method, etc. a finite element method (FEM) simulation of an elastic body is possible. Possesses mesh generation function.Evaluates relationship between microstructure and material properties in composites.Can evaluate micro-fluid phenomena possessing multiple components.

Various properties of polymers are estimated simply by inputting the molecular structure. Many properties are listed in a short period of time including density, coefficient of thermal expansion, glass transition temperature, Poisson`s ratio, and electric permittivity etc.This is a useful tool when carrying out molecular design of organic polymers.

Molecular dynamic structures can be created using component distribution obtained from the mean field method and dissipative particle dynamics.All-atom molecular dynamic structures can be created using molecular structures obtained through coarse-grained molecular dynamics.It is possible to create relaxed molecular structures, which are difficult to create using all-atom model only.

This function compiles analysis data into a database for storage/retrieval. Making use of this function can promote sharing of analysis know-how.Several analysis examples are provided as samples in the database.The analysis examples include, not only data such as input files and results files required in the analysis, but also a scenario function that traces the analysis procedure.

Using the mean field method (SUSHI) and the dissipative particle dynamics method (COGNAC-DPD), phase-separated structure and interfacial geometry, etc. can be estimated for materials including block copolymers and molecules with various structures.Possesses a function for estimating interaction parameters (χparameters).

Evaluation-estimation of static and dynamic characteristics of materials from the atomic/molecular level.Supports all-atom model (detailed model dealing with all atoms) and coarse-grainedmodel (model dealing with groups of atoms as units).Possible to calculate phenomena on a larger scale and over a longer period using coarse-grained model. Possesses a function for estimating coarse-grained potential.By writing chemical formulae on the screen, force-field parameters in all-atom model are set and 3D molecular structures can be easily created.Construction of block copolymers and random copolymers, as well as polymer tacticity control, etc. can also be performed easily.By using parallel molecular dynamics engine VSOP, calculation speeds increase dramatically and large-scale calculations are possible.

J-OCTA is the software that supports understanding of mechanisms and estimation of material properties from the atomic scale to the micrometer scale in the development of a wide variety of materials, such as rubbers, plastics, thin films, coatings, and electrolytes.It can be used as a knowledge discovery tool to understand complicated properties and phenomena that could not be fully grasped through experimental results alone.

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

SOCTA001E-1208+81(6)4803-5820 +81(6)6225-3517

Tosabori Daibiru Bldg. 2-2-4 Tosabori, Nishi-ku, Osaka 550-0001Phone: Fax:

+81(52)202-8181 +81(52)202-8172Phone: Fax:

+81(3)5859-6020 +81(3)5859-6035Phone: Fax:Marunouchi KS Bldg. 2-18-25 Marunouchi, Naka-ku, Nagoya 460-0002

Harumi Center Bldg. 2-5-24 Harumi, Chuo-ku, Tokyo 104-0053Tokyo /

/

/

Nagoya

Osaka

JSOL CORPORATION Engineering Technology Division

E-mail j-octa-info@sci.jsol.co.jp URL http://www.jsol.co.jp/english/cae/

Detailed information can be found on this website

* �is product uses OCTA, which was developed through a joint project with industry and academia.

OS

CPU

Memory

Hard disk

Graphics

Screen resolution

Display color

Windows XP(32bit,64bit)/Vista(32bit,64bit)/7(32bit,64bit)

CPU Intel Pentium 4 or later, Core™ 2 Duo recommended

2 GB or more recommended (min.1 GB)

80 GB or more free space recommended (min. 2 GB)

OpenGL-compatible graphics card (nVidia, ATI recommended)

1024 x 768 or more recommended

65536 colors or more recommended

Windows / Linux

CPU Intel Pentium 4 or later, Core™ 2 Duo recommended

2 GB or more recommended

80 GB or more free space recommended

Integrated Simulation System for Soft Materials

Integrated Simulation System for Soft Materials

Structure of J-OCTA

Recommended operating environment

J-OCTA platform Analysis engine

J-OCTA OCTA

Support

Contract analysis services

COGNAC modeler

PASTA modeler

NAPLES modeler

SUSHI modeler

MUFFIN modeler

COGNAC

PASTA

NAPLES

SUSHI

MUFFIN

Engine functions(local/remote/parallel supported)

Data (UDF) editing

Script (Python & Extended Python) function

Molecular orbitalmethod interface

QSPR (Quantitative Structure-Property Relationships)

VSOP (Parallel molecular dynamics engine)

KRI-NIWA (High accurate group contribution method)

Reverse mapping function Solubility coefficient estimation function

Function for estimating χ parameters from phase diagrams

Project managementExample database

Scenario3D drawing

J-OCTA platformCOGNAC modeler (Coarse-grained molecular dynamicsmodeler)Including DPD (Dissipative Particle Dynamics) modeler•PASTA modeler (Rheology modeler)NAPLES modeler (Rheology modeler)SUSHI modeler (Dynamical mean-field modeler)MUFFIN modeler (Multi-phase material modeler)Molecular orbital method interfaceAnalysis example database

■

■

■

■

■

■

■

■

VSOP (Fast molecular dynamics engine)QSPR (Quantitative Structure-Property Relationships)Reverse mapping functionSolubility coefficient estimation functionFunction for estimating χ parameters from phase diagrams

■

■

■

■

■

■

■

■

■

■

Customers who apply for a support contract will be provided with support services from specialist staff by email, etc.Assistance in launching analysis work during initial implementation of J-OCTA will be provided.Extensive seminars are held ranging from basic theory to operating procedures.

JSOL undertakes outsourced analysis work.We provide engineering services such as comparison/verification of analyses with experiments and advice on materials design.