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 Solubility Coefficient and Free Volume
Using a Full-Atomistic model, the solubility of gas molecules (carbon dioxide) in polyisoprene was evaluated with the EVMS method. Free volume distribution was visualized, and gas molecules were placed at positions where ΔE < 0. Solubility coefficients were calculated from energy changes, yielding reasonable values compared with experimental results.
Use Cases Highlights
- Evaluation of solubility coefficients
- Visualization of free volume distribution
- Evaluation of gas permeability and gas barrier properties
Evaluation of free volume
Distribution in the XY plane of test particles (diameter 2.75 Å) inserted at positions where ΔE < 0 is shown. This indicates candidate positions for gas molecules and can be used for free volume evaluation.
Free volume distribution in polyisoprene
Reference
[1] Mitsuhiro Fukuda, Journal of Chemical Physics, 112, 478, (2000)
[2] Yoshinori Tamai et al, Macromolecules , 28, 2544, (1995)
[3] Florian Muller-Plathe, Macromolecules , 24, 6375, (1991)
[2] Yoshinori Tamai et al, Macromolecules , 28, 2544, (1995)
[3] Florian Muller-Plathe, Macromolecules , 24, 6375, (1991)
Details of analysis
Related information
Inquiries Regarding Products
Have questions about product implementation? Contact us today.
Related Information
Solutions
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)
