Computational Materials Science2022,Vol.2037.DOI:10.1016/j.commatsci.2021.111104

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

Hagita, Katsumi Murashima, Takahiro Shiba, Hayato Iwaoka, Nobuyuki Kawakatsu, Toshihiro
Computational Materials Science2022,Vol.2037.DOI:10.1016/j.commatsci.2021.111104

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

Hagita, Katsumi 1Murashima, Takahiro 2Shiba, Hayato 3Iwaoka, Nobuyuki 4Kawakatsu, Toshihiro2
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作者信息

  • 1. Natl Def Acad
  • 2. Tohoku Univ
  • 3. Univ Tokyo
  • 4. Natl Inst Technol
  • 折叠

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.

Key words

DPD simulations/MP-SRP model/Chain crossing prohibition/Ring-linear blends/POLYMER MELTS

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出版年

2022
Computational Materials Science

Computational Materials Science

EISCI
ISSN:0927-0256
被引量2
参考文献量22
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