Thermomechanically consistent and temperature transferable coarse-graining of atactic polystyrene

David D. Hsu, Wenjie Xia, Steven G. Arturo, Sinan Keten*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

51 Scopus citations

Abstract

We present a systematic, two-bead per monomer coarse-graining strategy allowing for the prediction of the thermomechanical behavior of polystyrene. Analytical bonded potentials optimized to match atomistic bonded distributions for different stereochemistries emulate local structure. Alternatively, the backbone torsional potential is leveraged to match the chain stiffness in a direct approach. Nonbonded potentials using a temperature-dependent density correction term demonstrate transferability of the temperature-dependent modulus. Flory-Fox constants of the Tg-optimized CG model are commensurate with all-atomistic and experimental results. The thermomechanically consistent coarse-graining (TCCG) procedure is demonstrated using polystyrene as a benchmark system to be a robust and effective technique to extend the computational prediction of the thermomechanical behavior of polymers to the mesoscale.

Original languageEnglish (US)
Pages (from-to)3057-3068
Number of pages12
JournalMacromolecules
Volume48
Issue number9
DOIs
StatePublished - May 12 2015

ASJC Scopus subject areas

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

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