Multiscale Modeling and Simulation Platform for Materials and Life Sciences
J-OCTA
Multiscale Modeling and Simulation Platform for Materials and Life Sciences
J-OCTA
Uniaxial Elongation Analysis
Full-Atomistic Molecular Dynamics (FAMD) simulations of uniaxial extension were performed for polycarbonate (PC). Deformation was applied to an amorphous structure, and Young’s modulus, yield stress, and post-yield behavior were evaluated from microscale stress–strain curves.
Use Cases Highlights
- Evaluation of mechanical properties under uniaxial extension using MD
- Confirmation of stress–strain graphs
- Calculation of mechanical properties such as Young’s modulus and yield stress
Uniaxial extension simulation
A uniaxial elongation simulation of polycarbonate is shown, enabling visual observation of molecular-scale deformation.
Uniaxial elongation simulation of polycarbonate
Stress–strain graph
Using J-OCTA’s scenario function, a stress–strain graph can be displayed immediately after MD calculations. Due to the small target scale and high deformation rate, caution is required when comparing with experiments. However, it can be used to evaluate qualitative trends in Young’s modulus, yield stress, and post-yield behavior.
Stress–strain curve of polycarbonate
Details of analysis
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