Multipoint segmental repulsive potential for entangled polymer simulations with dissipative particle dynamics

Nobuyuki Iwaoka, Katsumi Hagita, Hiroshi Takano

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

A model is developed for simulating entangled polymers by dissipative particle dynamics (DPD) using the segmental repulsive potential (SRP). In contrast to previous SRP models that define a single-point interaction on each bond, the proposed SRP model applies a dynamically adjustable multipoint on the bond. Previous SRP models could not reproduce the equilibrium properties of Groot and Warren's original DPD model [R. D. Groot and P. B. Warren, J. Chem. Phys. 107, 4423 (1997)] because the introduction of a single SRP induces a large excluded volume, whereas, the proposed multipoint SRP (MP-SRP) introduces a cylindrical effective excluded bond volume. We demonstrate that our MP-SRP model exhibits equilibrium properties similar to those of the original DPD polymers. The MP-SRP model parameters are determined by monitoring the number of topology violations, thermodynamic properties, and the polymer internal structure. We examine two typical DPD polymers with different bond-length distributions; one of them was used in the modified SRP model by Sirk et al. [J. Chem. Phys. 136, 134903 (2012)], whereas the other was used in the original DPD model. We demonstrate that for both polymers, the proposed MP-SRP model captures the entangled behaviors of a polymer melt naturally, by calculating the slowest relaxation time of a chain in the melt and the shear relaxation modulus. The results indicate that the proposed MP-SRP model can be applied to a variety of DPD polymers.

Original languageEnglish
Article number024835JCP
JournalJournal of Chemical Physics
Volume149
Issue number11
DOIs
Publication statusPublished - 2018 Sep 21

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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