Multiscale Modeling and Simulation Platform for Materials and Life Sciences
J-OCTA
Multiscale Modeling and Simulation Platform for Materials and Life Sciences
J-OCTA
Bulk Modulus Evaluation
Full-Atomistic Molecular Dynamics (FAMD) was used to evaluate volume (specific volume) changes of amorphous polyethylene under pressure variation. At temperatures of 150 K and 350 K, bulk modulus was estimated from pressure–specific volume graphs, and differences due to temperature were confirmed.
Use Cases Highlights
- Evaluation of volume changes under pressure variation
- Evaluation of bulk modulus from volume changes
- Comparison of bulk modulus before and after glass transition temperature
Pressure–specific volume graphs
Change in specific volume (inverse density) of polyethylene amorphous structures with pressure at 150 K and 350 K is shown. Bulk moduli K = 3.77 GPa and 0.66 GPa are estimated, showing differences across the glass transition.
Estimation of bulk modulus of polyethylene
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)
