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 journalArticle

11 Citations (Scopus)

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 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
Volume145
Issue number10
DOIs
StatePublished - Sep 14 2016

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Polyethylene
polyethylenes
shock
Molecular dynamics
Thermodynamics
molecular dynamics
thermodynamics
Computer simulation
simulation
Crystalline materials
Atoms
embedded atom method
Potential energy
Equations of state
Polymers
Compaction
equations of state
potential energy
inversions
optimization

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

A pressure-transferable coarse-grained potential for modeling the shock Hugoniot of polyethylene. / Agrawal, Vipin; Peralta, Pedro; Li, Yiyang; Oswald, Jay.

In: Journal of Chemical Physics, Vol. 145, No. 10, 104903, 14.09.2016.

Research output: Contribution to journalArticle

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