Coarse-Grained Simulations of Three-Armed Star Polymer Melts and Comparison with Linear Chains

Li Liu* (Corresponding Author), Wouter K. Den Otter, Wim J. Briels (Corresponding Author)

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

2 Citations (Scopus)

Abstract

Melts of three-armed star polymers have been simulated using a coarse-grained model parameterized by atomistic simulations of polyethylene. The bonds between the highly coarse-grained, and hence soft, polymer beads are explicitly prevented from crossing by the TWENTANGLEMENT algorithm. The three melts of symmetric stars, differing in the lengths of the arms, are compared against five melts of linear polymers with comparable dimensions to study the impact of branched architecture on self-diffusion and bulk rheological properties. Differently from the power-law relation between the viscosity and molecular mass of linear chains, the star polymers in our simulations follow an exponential mass-viscosity relation and show qualitative agreement with the storage and loss moduli for stars with far longer arms from experiments. The stress relaxation dynamics of the stars are also compared with theoretical analysis in terms of Rouse modes.

Original languageEnglish
Pages (from-to)10210-10218
Number of pages9
JournalJournal of physical chemistry B
Volume122
Issue number44
DOIs
Publication statusPublished - 8 Nov 2018

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