Case Studies

  • Analysis of ground state and elastic modulus of lithium cobalt oxide
    Identification of ground state in highly correlated systems using LDA+U method by SIESTA

    Quantum Chemistry / DFT Mechanical / Viscosity / ViscoelasticityMaterials Science

  • Analysis of Li ion diffusion in solid-state battery by MD-GAN
    Long time series data generation using a deep generative model based on AIMD trajectories

    Data Science Small molecule penetration / diffusion / adsorptionMaterials Science

  • Construction of amorphous strucuture using reverse-mapping
    Efficient creation of relaxation structures for long-chain polymer models

    Full Atomistic MD Coarse Grained MD Molecular structure / Affinity / SolubilityMaterials Science

  • Calculation of pressure and porosity in the forming process (calendaring) of battery electrodes
    Compression and elongation simulation of solid (powder) layer by particle method (DEM)

    Other methods Other Properties Materials Science

  • Analysis of birefringence using coarse-grained molecular dynamics
    Coarse-grained molecular dynamics and reverse mapping to evaluate birefringence

    FAMD / CGMD Optical / Electrical / Magnetic Materials Science

  • Simulation of phase separation process in polymeric membranes
    Evaluation of the NIPS (Non-Solvent Induced Phase Separation) process using mean-field model

    DPD / Mean Field Interface / Phase Separation / Particle Dispersion Materials Science

  • Estimation of the χ parameter by machine learning
    Creating features from descriptors of two molecules and learning the relationship with the interaction parameter chi;

    Data Science Molecular structure / Affinity / Solubility Materials Materials Science Life Science

  • Solubility for water
    Evaluation of solvation free energy by Free Energy Perturbation method

    Full Atomistic MD Molecular structure / Affinity / Solubility Materials Materials Science Life Science

  • Thermal conductivity calculations for filler resin composites
    Heat conduction simulation using Particle method

    Continuum model Thermal Materials Science

  • Resin impregnation process calculation for fiber structure by VSOP-PS
    Process simulation using Particle method

    Continuum model Other Properties Materials Science

  • Analysis example of semiconductor band gap correction by LDA+U method
    Analysis of semiconductor band structure with high accuracy using SIESTA

    Quantum Chemistry / DFT Optical / Electrical / Magnetic Materials Science

  • Inverse analysis of QSPR using mol-infer
    Prediction of molecular structure from physical properties

    Data Science Mechanical / Viscosity / ViscoelasticityThermalSmall molecule penetration / diffusion / adsorptionOptical / Electrical / MagneticInterface / Phase Separation / Particle DispersionMolecular structure / Affinity / SolubilityOther Properties Materials ScienceLife Science

  • Phase-separated structure of polyelectrolyte using FMO-DPD
    Prediction of χ parameters with FCEWS, and Mesoscale analysis of polymer electrolytes used in fuel cells

    Quantum Chemistry / DFTDPD / Mean FieldMultiscale Analysis Interface / Phase Separation / Particle Dispersion Materials Science

  • Formation of lipid bilayers and vesicles using FMO-DPD
    Prediction of χ parameters with FCEWS, and Mesoscale analysis of phospholipids

    Quantum Chemistry / DFTDPD / Mean FieldMultiscale Analysis Interface / Phase Separation / Particle Dispersion Life Science

  • Birefringence and optical absorption of calcite
    Targeting optical elements such as polarizers, properties of calcite were analyzed.

    Quantum Chemistry / DFT Optical / Electrical / Magnetic Materials Science

  • Lithium-ion batteries Graphite anode swelling
    Evaluation of Li ion insertion into graphite anode using SIESTA

    Quantum Chemistry / DFT Mechanical / Viscosity / ViscoelasticityOptical / Electrical / Magnetic Materials Science

  • Evaluation of van der Waals Functionals of SIESTA
    Test results of VDW functionals implemented in SIESTA

    Quantum Chemistry / DFT Molecular structure / Affinity / Solubility Materials ScienceLife Science

  • Viscosity of the suspension
    Fluid analysis of filler dispersion systems using the particle method (MPS).

    Continuum Model Mechanical / Viscosity / ViscoelasticityInterface / Phase Separation / Particle Dispersion Materials ScienceLife Science

  • Evaluation of the specific heat with quantum corrections
    Specific heat at constant volume is evaluated with higher accuracy.

    Full Atomistic MD Thermal Materials Science

  • Prediction of Long-Time Molecular Motions Using MD-GAN
    Based on the results of short-time MD calculations, MD-GAN (machine learning) is used to predict long-time molecular motions and evaluate diffusion phenomena.

    Data Science Small molecule penetration / diffusion / adsorption Materials ScienceLife Science

  • Dielectric relaxation of polymers
    Dielectric relaxation of polymers are calculated using MD.

    Full Atomistic MD Optical / Electrical / Magnetic Materials Science

  • Molecular level adhesion
    Evaluation of the interaction between resin and metal during adhesion using SIESTA

    Quantum Chemistry / DFT Mechanical / Viscosity / ViscoelasticityInterface / Phase Separation / Particle Dispersion Materials Science

  • Absorption spectrum of metal complex
    Evaluation of optical properties of metal complexes using SIESTA

    Quantum Chemistry / DFT Optical / Electrical / Magnetic Materials Science

  • Interaction between zeolite and gas molecules
    Analysis of Zeolite Behavior as a Gas Molecular Adsorbent Using SIESTA

    Quantum Chemistry / DFT Small molecule penetration / diffusion / adsorption Materials Science

  • Simulation of the deposition of film
    MD Simulation of Deposited Films Targeting OLED

    Full Atomistic MD Interface / Phase Separation / Particle Dispersion Materials Science

  • Machine Learning QSPR and Materials Informatics
    Quantitative structure-property relationship using Deep Learning

    Data Science Mechanical / Viscosity / ViscoelasticityThermalSmall molecule penetration / diffusion / adsorptionOptical / Electrical / MagneticInterface / Phase Separation / Particle DispersionMolecular structure / Affinity / SolubilityOther Properties Materials Science

  • Conversion from relaxation modulus to dynamic modulus
    i-Rheo GT converts relaxation modulus to dynamic modulus.

    Other methods Mechanical / Viscosity / Viscoelasticity Materials Science

  • DPD Simulation Considering the Entanglement Effect of Polymers
    Calculating the surface structure of Si and SiO2 using ab initio MD

    DPD / Mean FieldReptation Dynamics Mechanical / Viscosity / Viscoelasticity Materials Science

  • Surface Reconstruction
    Calculating the surface structure of Si and SiO2 using ab initio MD

    Quantum Chemistry / DFT Interface / Phase Separation / Particle Dispersion Materials Science

  • Surface Energy of Pigments
    Surface Energy Evaluation of Pigments by SIESTA

    Quantum Chemistry / DFT Interface / Phase Separation / Particle Dispersion Materials Science

  • Material properties of phase-separated structures of block copolymer-nanoparticle composites
    Importing structures calculated by DPD into Digimat-FE

    DPD / Mean FieldContinuum ModelMultiscale Analysis ThermalInterface / Phase Separation / Particle Dispersion Materials Science

  • Free energy change of polypeptides by Steered MD
    Analysis of the free energy change along the reaction coordinate

    Full Atomistic MD Molecular structure / Affinity / Solubility Life Science

  • Derivation of the stiffness matrix using phonon dispersion curves
    The elastic properties of a material can be completely described by a stiffness matrix. Each element of the stiffness matrix can be obtained from the phonon dispersion curves obtained by using first-principles calculations.

    Quantum Chemistry / DFT Mechanical / Viscosity / Viscoelasticity Materials Science

  • Evaluation of Heat Storage Materials with J-OCTA
    Calculating the Latent Heat of Melting of Sugar Alcohols

    Full Atomistic MD Thermal Materials Science

  • Evaluation of Relative Permittivity Using MD and MO/DFT
    Estimation of the relative permittivity of various molecules

    Quantum Chemistry / DFTFull Atomistic MD Optical / Electrical / Magnetic Materials Science

  • Electronic specific heat analysis of metals
    Density of states of metals and specific heat capacity per mole of electrons and electron specific heat coefficient calculation examples

    Quantum Chemistry / DFT Thermal Materials Science

  • Simulation of lattice specific heat
    An example of obtaining specific heat characteristics reflecting the characteristics of each material by first-principles calculations

    Quantum Chemistry / DFT Thermal Materials Science

  • Calculation of solubility coefficient
    J-OCTA's solubility module calculates the solubility coefficient from the value of excess chemical potential.

    Other methods Small molecule penetration / diffusion / adsorption Materials Science

  • Evaluation of mechanical properties
    Evaluation of various mechanical properties of Si crystals

    Quantum Chemistry / DFT Mechanical / Viscosity / Viscoelasticity Materials Science

  • Thermal expansion of crystals
    SIESTA analyzes temperature changes in crystal cell volume due to potassium and KZP

    Quantum Chemistry / DFT Thermal Materials Science

  • Gas adsorption on zeolite
    Calculation of adsorption isotherm of CO2 molecule on NaY zeolite

    Full Atomistic MD Small molecule penetration / diffusion / adsorption Materials Science

  • Dielectric dispersion of water in the GHz frequency range (2)
    Evaluation of complex permittivity using external electric field

    Full Atomistic MD Optical / Electrical / Magnetic Materials Science

  • Formation energy of reaction
    Evaluation of energy change of oxidation reaction

    Quantum Chemistry / DFT Other Properties Materials Science

  • Dielectric dispersion of water in the GHz frequency range
    We evaluated the dielectric dispersion of water using...

    Full Atomistic MD Optical / Electrical / Magnetic Materials Science

  • The adsorption energy of molecules on solid surfaces
    Evaluation of adsorption energy of molecules on Au (111) surface and α-alumina surface

    Quantum Chemistry / DFT Small molecule penetration / diffusion / adsorptionInterface / Phase Separation / Particle Dispersion Materials Science

  • Cross-Linking of Epoxy Resin by the Monte Carlo method using activation energy
    Creating cross-linked structures and evaluating mechanical properties using VSOP

    Quantum Chemistry / DFTFull Atomistic MDMultiscale Analysis Mechanical / Viscosity / Viscoelasticity Materials Science

  • Fracture of CFRTP / Interface
    We evaluated the effect of the interfacial property for different CFRTP fiber dispersion structures.

    Coarse Grained MDContinuum ModelMultiscale Analysis Mechanical / Viscosity / ViscoelasticityInterface / Phase Separation / Particle Dispersion Materials Science

  • Thermal analysis which considers the dispersibility of graphene sheets
    Modification of thermal conductivity of CFRTP matrix by adding graphene sheets by using J-OCTA and Digimat.

    DPD / Mean FieldContinuum ModelMultiscale Analysis ThermalInterface / Phase Separation / Particle Dispersion Materials Science

  • Slurry Coating Process
    To improve the performance of fuel cells and lithium-ion batteries, Toyota Motor Corporation has conducted a coarse-grained

    Coarse Grained MD ThermalOptical / Electrical / MagneticInterface / Phase Separation / Particle DispersionOther Properties Materials Science

  • Example of Calculation with SIESTA
    Below is an energy curve showing the energy curve of interaction between copper and alkane molecules obtained using

    Quantum Chemistry / DFTFull Atomistic MDMultiscale Analysis Small molecule penetration / diffusion / adsorptionInterface / Phase Separation / Particle Dispersion Materials Science

  • Cyclic Deformation of Filled Rubber
    This case example is for evaluating the relationship between the dispersed structure and the macro mechanical property of

    Coarse Grained MD Mechanical / Viscosity / ViscoelasticityInterface / Phase Separation / Particle Dispersion Materials Science

  • Evaluation of Thermal Conductivity by Using Non-Equilibrium MD
    Thermal conductivity of water, epoxy resin and PMMA was evaluated by a series of VSOP

    Full Atomistic MD Thermal Materials Science

  • Rheology Simulation of Rubber
    Dynamic viscoelastic properties of cross-linked poly-isoprene was calculated by using Primitive Chain Network model (NAPLES of OCTA).

    Reptation Dynamics Mechanical / Viscosity / Viscoelasticity Materials Science

  • Properties of Cross-Linked Phenolic Resins
    Structure-property relationships of cross-linked phenolic resins have been studied by using atomistic molecular dynamics simulations

    Full Atomistic MD Mechanical / Viscosity / Viscoelasticity Materials Science

  • Simulation of Crosslinked Epoxy Resin
    Curing reaction of Epoxy resin is simulated using the functions of J-OCTA. Bisphenol A epoxy resin and ethylenediamine are target molecules

    Full Atomistic MD Thermal Materials Science

  • Calculation of Li-Ion Battery Electrolyte
    Li-Ion Battery electrolyte is simulated by using J-OCTA's modeling functions and molecular dynamics engines (COGNAC and VSOP).

    Full Atomistic MD Small molecule penetration / diffusion / adsorption Materials Science

  • Dispersed Structure and Nonlinear Structural Analysis of Carbon Nanotubes
    A simulation of the dispersed structure of carbon nanotubes (CNT) in microphase separation

    DPD / Mean FieldContinuum ModelMultiscale Analysis Mechanical / Viscosity / ViscoelasticityInterface / Phase Separation / Particle Dispersion Materials Science

  • Evaluation of Coarse Grained Potential
    The Coarse Grained Molecular Dynamics of polybutadiene were conducted. The Coarse Grained Potential was estimated by using

    Full Atomistic MDCoarse Grained MDMultiscale Analysis Other Properties Materials Science

  • Simulation of Solvent Evaporation Using DPD
    A simulation of polymer phase separation associated with solvent evaporation

    DPD / Mean Field Interface / Phase Separation / Particle Dispersion Materials Science

  • Uniaxial Elongation and Craze Growth in Glassy Polymers
    A simulation of craze growth in glassy polymers during uniaxial elongation was conducted by using the molecular dynamics engines

    Coarse Grained MD Mechanical / Viscosity / Viscoelasticity Materials Science

  • Polymer/Solid Interface Friction
    Friction between amorphous polyethylene (PE) and a graphite wall have been calculated using full atomistic molecular dynamics.

    Full Atomistic MD Mechanical / Viscosity / ViscoelasticityInterface / Phase Separation / Particle Dispersion Materials Science

  • Evaluation of Viscosity by Using MD
    Viscosity can be evaluated through calculation of shear deformation using Lees-Edwards boundary conditions

    Full Atomistic MD Mechanical / Viscosity / Viscoelasticity Materials Science

  • Estimation of χ Parameters from Phase Diagrams
    We estimated the χ parameter using the Flory-Huggins theory and cloud point data?[1]?from PS/PB miscible

    Other methods Interface / Phase Separation / Particle Dispersion Materials Science

  • Polymer/Solid Interface Peeling
    Delamination between amorphous polyethylene (PE) and a graphite wall have been calculated using full atomistic molecular dynamics

    Full Atomistic MD Mechanical / Viscosity / ViscoelasticityInterface / Phase Separation / Particle Dispersion Materials Science

  • Gas Solubility Coefficient and Free Volume
    The permeability coefficient P derived from the gas permeability (gas barrier properties) of polymer material are evaluated by multiplying

    Full Atomistic MDOther methods Small molecule penetration / diffusion / adsorption Materials Science

  • Estimation of Property Values Using QSPR
    By using Quantitative Structure-Property Relationships (QPSR), we can estimate the physical property values of the polymer

    Data Science Mechanical / Viscosity / ViscoelasticityThermalSmall molecule penetration / diffusion / adsorptionOptical / Electrical / MagneticInterface / Phase Separation / Particle DispersionMolecular structure / Affinity / SolubilityOther Properties Materials Science

  • Rheological Characteristics
    By performing coarse-graining through the level of the molar weight between polymer chain entanglement points, we are able to

    Reptation Dynamics Mechanical / Viscosity / Viscoelasticity Materials Science

  • Cross-Linked Structure of Thermosetting Resin
    It may be possible to use a simplified chemical reaction model to create a complex three

    Full Atomistic MD Mechanical / Viscosity / Viscoelasticity Materials Science

  • Evaluation of Relative Permittivity Using MD
    Using the full atomistic model to perform MD calculations, the relative permittivity at a temperature of 300 K has been evaluated

    Full Atomistic MD Optical / Electrical / Magnetic Materials Science

  • Nonlinear Mechanical Properties of Composites (Linked with LS-DYNA)
    It is generally said that phase separated structures formed from polymer blends

    DPD / Mean FieldContinuum ModelMultiscale Analysis Mechanical / Viscosity / ViscoelasticityInterface / Phase Separation / Particle Dispersion Materials Science

  • Evaluation of Interfacial Tension Using DPD
    We used DPD to calculate the interface tension between water and octane. Octane is expressed with 3 particles of DPD, and water

    DPD / Mean FieldMultiscale Analysis Interface / Phase Separation / Particle Dispersion Materials ScienceLife Science

  • Evaluation of Solubility Parameters Using MD
    Using the full atomistic model to perform MD calculations, the solubility parameter (SP value, ?A) has been evaluated for water, octane, benzene

    Full Atomistic MD Interface / Phase Separation / Particle DispersionMolecular structure / Affinity / Solubility Materials ScienceLife Science

  • Shear Deformation of Droplets Using DPD
    After the formation of droplets using two types of DPD particle, surfactant is placed on the interface. After relaxation, we calculated

    DPD / Mean Field Interface / Phase Separation / Particle Dispersion Materials Science

  • Evaluation of Interfacial Tension Using MD
    The interface tension of water/octane has been evaluated by performing molecular dynamics (MD) calculations using the full atomistic model.

    Full Atomistic MD Interface / Phase Separation / Particle Dispersion Materials ScienceLife Science

  • Bulk Modulus Evaluation
    Mechanical properties (volume elasticity modulus) can be evaluated using the molecular dynamics engine COGNAC.

    Full Atomistic MD Mechanical / Viscosity / Viscoelasticity Materials Science

  • Effect of Surfactants for Interfacial Tension
    DPD is included in COGNAC. After the formation of an interface using two types of DPD particles, the surfactant is placed on the interface.

    DPD / Mean Field Interface / Phase Separation / Particle Dispersion Materials ScienceLife Science

  • Analysis of Polyelectrolyte Membrane for Fuel Cell
    Solid polymer fuel cells are expected to be the fuel source for next generation automobiles

    Full Atomistic MDDPD / Mean FieldMultiscale Analysis Small molecule penetration / diffusion / adsorptionInterface / Phase Separation / Particle Dispersion Materials Science

  • Uniaxial Elongation Analysis
    Mechanical properties (uniaxial elongation) can be evaluated using the molecular dynamics engine COGNAC. The actual calculation

    Full Atomistic MD Mechanical / Viscosity / Viscoelasticity Materials Science

  • Optical Properties
    Light can permeate material and excite its electrons to produce an induced electric field. The interaction between the light and

    Full Atomistic MD Optical / Electrical / Magnetic Materials Science

  • Glass Transition Temperature Evaluation
    By using the molecular dynamics engine COGNAC, we can evaluate the glass transition temperature Tg of polymers. Specifically, a system is set to

    Full Atomistic MD Thermal Materials Science

  • Gas Diffusion Analysis
    The permeability of small(gas) molecule in polymer matrix is extremely important in the manufacturing of such products as film and

    Full Atomistic MD Small molecule penetration / diffusion / adsorption Materials Science

  • Gas Permeability Analysis
    It is important to understand and control the gas barrier properties of oxygen, nitrogen, and water for uses in such plastics material as those used in

    Full Atomistic MD Small molecule penetration / diffusion / adsorption Materials Science

  • Properties of Crosslinking Materials
    Deformation simulations for the stress-strain characteristics of rubber molecule models that contain cross linked structures are conducted.

    Coarse Grained MD Mechanical / Viscosity / Viscoelasticity Materials Science

  • Nano-Composite Materials
    Polymer nanocomposites are nanometer-sized, superfine particles are dispersed in polymers. Nanocomposites have many practical applications

    Coarse Grained MD Mechanical / Viscosity / ViscoelasticityInterface / Phase Separation / Particle Dispersion Materials Science

  • Publications
    Published papers and proceedings using the OCTA and J-OCTA.

    Published Papers and Examples

  • Examples
    The examples using OCTA, 1999 - 2002.

    Published Papers and Examples

Presentations

Introduction materials of J-OCTA (links for external web site)

Case studies of SIESTA (links for external web site)

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