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

K Hagita and T Murashima and H Shiba and N Iwaoka and T Kawakatsu, COMPUTATIONAL MATERIALS SCIENCE, 203, 111104 (2022).

DOI: 10.1016/j.commatsci.2021.111104

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.

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