Role of chain crossing prohibition on chain penetration in ring-linear blends through dissipative particle dynamics simulations

Katsumi Hagita, Takahiro Murashima, Hayato Shiba, Nobuyuki Iwaoka, Toshihiro Kawakatsu

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

In this study, we investigated the topological effect caused by chain crossing prohibition in ring-linear blends through dissipative particle dynamics (DPD) simulations. Multipoint segmental repulsive potential (MP-SRP) was used to ensure thermodynamic consistency between the systems that permitted and prohibited chain crossing in DPD polymer simulations. We successfully extracted the topological effect of ring polymers by observing the distribution of penetration in ring–linear blends and the radius of gyration of rings. The topological effect prohibits ring–ring crossing, resulting in a small radius of gyration of the rings. In the DPD polymer system with MP-SRP, the minimum size (number of particles) of a ring with penetration was found to be 30, which is less than half of the value of 80 observed in previous work using the Kremer–Grest bead-spring model.

Original languageEnglish
Article number111104
JournalComputational Materials Science
Volume203
DOIs
Publication statusPublished - 2022 Feb 15

Keywords

  • Chain crossing prohibition
  • DPD simulations
  • MP-SRP model
  • Ring-linear blends

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