TY - JOUR
T1 - Role of chain crossing prohibition on chain penetration in ring-linear blends through dissipative particle dynamics simulations
AU - Hagita, Katsumi
AU - Murashima, Takahiro
AU - Shiba, Hayato
AU - Iwaoka, Nobuyuki
AU - Kawakatsu, Toshihiro
N1 - Funding Information:
The authors thank Prof. H. Takano, Prof. T. Deguchi, Prof. T. Satoh, and Prof. H. Jinnai for their useful discussions. For the computations in this work, the authors are partially supported by the High-Performance Computing Infrastructure (HPCI) in Japan, and the Joint Usage/Research Center for Interdisciplinary Large-scale Information Infrastructures (JHPCN): hp200048, hp200168, hp210132, hp210133, and jh210035 as well as SQUID at Osaka University, Flow at Nagoya University, the supercomputer at the Institute for Solid State Physics, the University of Tokyo, and Wisteria/BDEC-01 at the University of Tokyo. This work was partially supported by JSPS KAKENHI, Japan, grant nos.: JP18H04494, JP19H00905, JP20H04649 and JP21H00111, and JST CREST, Japan, grant nos.: JPMJCR1993 and JPMJCR19T4.
Publisher Copyright:
© 2021 Elsevier B.V.
PY - 2022/2/15
Y1 - 2022/2/15
N2 - 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.
AB - 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.
KW - Chain crossing prohibition
KW - DPD simulations
KW - MP-SRP model
KW - Ring-linear blends
UR - http://www.scopus.com/inward/record.url?scp=85120859998&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85120859998&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2021.111104
DO - 10.1016/j.commatsci.2021.111104
M3 - Article
AN - SCOPUS:85120859998
SN - 0927-0256
VL - 203
JO - Computational Materials Science
JF - Computational Materials Science
M1 - 111104
ER -