Integrated Simulation System for Soft Materials
J-OCTA is an integrated simulation system for materials research and development
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.
This product uses OCTA , which was developed through industry-university cooperative project.
Structure of J-OCTA
- J-OCTA platform
- Molecular orbital method interface
- Analysis example database
- COGNAC modeler (Coarse-grained molecular dynamics modeler)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)
- VSOP (Fast molecular dynamics engine)
- QSPR (Quantitative Structure-Property Relationships)
- Reverse mapping function
- Solubility coefficient estimation function
- Function for estimating χ parameters from phase diagrams
- KRI-NIWA(High accurate group contribution method)
Structure of J-OCTA
Advantages of J-OCTA
Supports a wide range of scales from quantum to continuum : Supports selection of appropriate methods for each scale, and linkage between scales. Supports various property estimations such as mechanics, thermodynamics, optics, and electricity, as well as research targets in the fields of drug discovery and formulation.
Support for various molecular simulation software : Providing interfaces for commonly used molecular simulation software such as Gaussian, LAMMPS, GROMACS, and etc. In addition to local execution, remote server execution or job management system are also supported.
Combination of simulation and data science technologies : The strengths of each method can be used. It is possible to construct a physical property DB using the high-throughput calculation function and to predict physical properties from molecular structures using the machine learning function. Machine learning functions to accelerate simulations are also included.
J-OCTA is an integrated simulation system for materials research & development
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.
