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

Vipin Agrawal, Pedro Peralta, Yiyang Li, Jay Oswald

Research output: Contribution to journalArticlepeer-review

33 Scopus citations


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 interactions between coarse-grained sites, including a many-body potential energy designed to improve the representability of the model across a wide range of thermodynamic states. We demonstrate that a coarse-grained model of polyethylene, calibrated to match target structural and thermodynamic data generated from isothermal MD simulations at different pressures, can also accurately predict the shock Hugoniot response. Analysis of the rise in temperature along the shock Hugoniot and comparison with analytical predictions from the Mie-Grüneisen equation of state are performed to thoroughly explore the thermodynamic consistency of the model. As the coarse-graining model affords nearly two orders of magnitude reduction in simulation time compared to all-atom MD simulations, the proposed model can help identify how nanoscale structure in semi-crystalline polymers, such as polyethylene, influences mechanical behavior under extreme loading.

Original languageEnglish (US)
Article number104903
JournalJournal of Chemical Physics
Issue number10
StatePublished - Sep 14 2016

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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