An analytical molecular mechanics model for the elastic properties of crystalline polyethylene

Junhua Zhao, Wanlin Guo, Timon Rabczuk

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

We present an analytical model to relate the elastic properties of crystalline polyethylene based on a molecular mechanics approach. Along the polymer chains direction, the united-atom (UA) CH2-CH2 bond stretching, angle bending potentials are replaced with equivalent Euler-Bernoulli beams. Between any two polymer chains, the explicit formulae are derived for the van der Waals interaction represented by the linear springs of different stiffness. Then, the nine independent elastic constants are evaluated systematically using the formulae. The analytical model is finally validated by present united-atom molecular dynamics (MD) simulations and against available all-atom molecular dynamics results in the literature. The established analytical model provides an efficient route for mechanical characterization of crystalline polymers and related materials.

Original languageEnglish
Article number033516
JournalJournal of Applied Physics
Volume112
Issue number3
DOIs
Publication statusPublished - 2012 Aug

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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