A Multiscale Model for the Quasi-Static Thermo-Plastic Behavior of Highly Cross-Linked Glassy Polymers

N. Vu-Bac, M. A. Bessa, Timon Rabczuk, Wing Kam Liu

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

We present experimentally validated molecular dynamics predictions of the quasi-static yield and postyield behavior for a highly cross-linked epoxy polymer under general stress states and for different temperatures. In addition, a hierarchical multiscale model is presented where the nanoscale simulations obtained from molecular dynamics were homogenized to a continuum thermoplastic constitutive model for the epoxy that can be used to describe the macroscopic behavior of the material. Three major conclusions were achieved: (1) the yield surfaces generated from the nanoscale model for different temperatures agree well with the paraboloid yield criterion, supporting previous macroscopic experimental observations; (2) rescaling of the entire yield surfaces to the quasi-static case is possible by considering Argon's theoretical predictions for pure compression of the polymer at absolute zero temperature; (3) nanoscale simulations can be used for an experimentally free calibration of macroscopic continuum models, opening new avenues for the design of materials and structures through multiscale simulations that provide structure-property-performance relationships.

Original languageEnglish
Pages (from-to)6713-6723
Number of pages11
JournalMacromolecules
Volume48
Issue number18
DOIs
Publication statusPublished - 2015 Sep 22

ASJC Scopus subject areas

  • Organic Chemistry
  • Materials Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry

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