TY - JOUR
T1 - Multi-ring configurations and penetration of linear chains into rings on bonded ring systems and polycatenanes in linear chain matrices
AU - Hagita, Katsumi
AU - Murashima, Takahiro
N1 - Funding Information:
The authors thank Dr. T. Isono, Prof. T. Satoh, Prof. T. Kawakatsu and Prof. H. Jinnai for their useful discussions. We gratefully acknowledge, Dr. E. Uehara, Prof. T. Deguchi, and Dr. H. Marubayashi for their technical discussions for ring-linear blends. For the computations in this work, the authors are partially supported by the Supercomputer Center, the Institute for Solid State Physics, the University of Tokyo, the Joint Usage/Research Center for Interdisciplinary Large-scale Information Infrastructures (JHPCN) and the High-Performance Computing Infrastructure (HPCI) in Japan: hp200048, hp200168, and hp210132. This work was partially supported by JSPS KAKENHI, Japan , grant nos.: JP18H04494 , JP19H00905 , and JP20H04649 , and JST CREST, Japan , grant nos.: JPMJCR1993 and JPMJCR19T4 .
Publisher Copyright:
© 2021 Elsevier Ltd
PY - 2021/5/3
Y1 - 2021/5/3
N2 - Ring-linear blends composed of complexes bearing multiple rings are promising candidates for soft devices, and understanding the penetration of linear chains into rings is essential for enhancing their mechanical properties. Coarse-grained molecular dynamics simulations of ring-linear blends composed of bonded rings or polycatenanes bearing two or three rings were performed for revealing the conformations in blends. To investigate the relationship between the conformations of ring polymers and penetration of linear chains, we considered linear-rich systems with fring = 0.05 and 0.1, where fring is the fraction of ring complex. The number of linear chains penetrating rings (nP) was estimated from the Gauss linking number for all the pairs of ring polymers and linear chains. Dependence of penetration on the ring size was determined from the probability distributions of nP. Average nP (nP) of the systems with polycatenanes was slightly higher than those of the systems with bonded rings. For fring = 0.1, nP of the single ring was 3.41 when number of beads per a ring was Nring = 160. nP of the bonded two-ring system and poly-[2]-catenane with Nring = 80 was 2.60 and 2.87, respectively, while nP of the bonded three-ring system and poly-[3]-catenane with Nring = 80 was 3.63 and 3.87, respectively, which were slightly higher than that of the single ring with Nring = 160. Since the ring complexes had multiple chains penetrating even for low Nring, mechanical properties of the crosslinked ring-linear blend were expected to be controlled by the ring complexes instead of the single ring.
AB - Ring-linear blends composed of complexes bearing multiple rings are promising candidates for soft devices, and understanding the penetration of linear chains into rings is essential for enhancing their mechanical properties. Coarse-grained molecular dynamics simulations of ring-linear blends composed of bonded rings or polycatenanes bearing two or three rings were performed for revealing the conformations in blends. To investigate the relationship between the conformations of ring polymers and penetration of linear chains, we considered linear-rich systems with fring = 0.05 and 0.1, where fring is the fraction of ring complex. The number of linear chains penetrating rings (nP) was estimated from the Gauss linking number for all the pairs of ring polymers and linear chains. Dependence of penetration on the ring size was determined from the probability distributions of nP. Average nP (nP) of the systems with polycatenanes was slightly higher than those of the systems with bonded rings. For fring = 0.1, nP of the single ring was 3.41 when number of beads per a ring was Nring = 160. nP of the bonded two-ring system and poly-[2]-catenane with Nring = 80 was 2.60 and 2.87, respectively, while nP of the bonded three-ring system and poly-[3]-catenane with Nring = 80 was 3.63 and 3.87, respectively, which were slightly higher than that of the single ring with Nring = 160. Since the ring complexes had multiple chains penetrating even for low Nring, mechanical properties of the crosslinked ring-linear blend were expected to be controlled by the ring complexes instead of the single ring.
KW - Chain penetration
KW - Coarse-grained molecular dynamics simulation
KW - Gauss linking number
KW - Mixture of ring-complexes and linear chains
KW - Shapes of ring polymers
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U2 - 10.1016/j.polymer.2021.123705
DO - 10.1016/j.polymer.2021.123705
M3 - Article
AN - SCOPUS:85104078461
VL - 223
JO - Polymer (United Kingdom)
JF - Polymer (United Kingdom)
SN - 0032-3861
M1 - 123705
ER -