A pressure-transferable coarse-grained potential for modeling the shock Hugoniot of polyethylene.

Abstract

We investigate the thermomechanical response of semi-crystalline polyethylene under shock compression by performing molecular dynamics (MD) simulations using a new coarse-graining scheme inspired by the embedded atom method. The coarse-graining scheme combines the iterative Boltzmann inversion method and least squares optimization to parameterize… (More)
DOI: 10.1063/1.4962255

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@article{Agrawal2016APC, title={A pressure-transferable coarse-grained potential for modeling the shock Hugoniot of polyethylene.}, author={Vipin Agrawal and Pedro. Peralta and Yiyang Li and Jay Oswald}, journal={The Journal of chemical physics}, year={2016}, volume={145 10}, pages={104903} }