Multiscale Modeling and Simulation Platform for Materials and Life Sciences
J-OCTA
Multiscale Modeling and Simulation Platform for Materials and Life Sciences
J-OCTA
Gas Permeability Analysis
For resin materials used in containers and packaging, evaluations related to gas barrier properties against oxygen, nitrogen, and water were performed using Full-Atomistic Molecular Dynamics (FAMD). For membrane structure modeling, the initial molecular arrangement was based on volume fraction distributions obtained with the SUSHI mean-field engine, and adsorption, permeation, and diffusion behaviors were analyzed.
Use Cases Highlights
- Evaluation of the relationship between molecular structure and adsorption/permeation properties
- Evaluation of the relationship between molecular structure and diffusivity
- Modeling considering surface structures obtained by mean-field methods
Analysis of water permeation behavior
Water permeation behavior in polymers evaluated using COGNAC MD is shown, visualizing adsorption, penetration, and diffusion for barrier property evaluation.
Analysis of water permeation into polymers
Reference
[1] (in Japanese) Molecular Simulation Experiments on Moisture Absorption Properties of Seals for Electronics 55th Annual Meeting of the Society of Polymer Science, Nagoya, May 24-26, 2006 (1 Pd 104)
Details of analysis
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Materials Simulation and Materials Informatics (Automotive)
Materials development through the integration of simulation and data science (Materials DX)
Materials Simulation and Materials Informatics (Mobility)
Materials development through the integration of simulation and data science (Materials DX)
Materials Simulation and Materials Informatics (Electrical Equipment/Precision Equipment/Semiconductors/Heavy Electrical Equipment)
Materials development through the integration of simulation and data science (Materials DX)
