Energy renormalization for coarse-graining polymers having different segmental structures

Wenjie Xia*, Nitin K. Hansoge, Wen Sheng Xu, Frederick R. Phelan, Sinan Keten, Jack F. Douglas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

Multiscale coarse-grained (CG) modeling of soft materials, such as polymers, is currently an art form because CG models normally have significantly altered dynamics and thermodynamic properties compared to their atomistic counterparts. We address this problem by exploiting concepts derived from the generalized entropy theory (GET), emphasizing the central role of configurational entropy sc in the dynamics of complex fluids. Our energy renormalization (ER) method involves varying the cohesive interaction strength in the CG models in such a way that dynamic properties related to sc are preserved.We test this ERmethod by applying it to coarse-graining polymer melts (i.e., polybutadiene, polystyrene, and polycarbonate), representing polymer materials having a relatively low, intermediate, and high degree of glass "fragility". We find that the ER method allows the dynamics of the atomistic polymer models to be faithfully described to a good approximation by CG models over a wide temperature range.

Original languageEnglish (US)
Article numbereaav4683
JournalScience Advances
Volume5
Issue number4
DOIs
StatePublished - 2019

ASJC Scopus subject areas

  • General

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