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

研究成果: Article査読

2 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号111104
ジャーナルComputational Materials Science
203
DOI
出版ステータスPublished - 2022 2月 15

ASJC Scopus subject areas

  • コンピュータ サイエンス(全般)
  • 化学 (全般)
  • 材料科学(全般)
  • 材料力学
  • 物理学および天文学(全般)
  • 計算数学

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