Multi-ring configurations and penetration of linear chains into rings on bonded ring systems and polycatenanes in linear chain matrices
Multi-ring configurations and penetration of linear chains into rings on bonded ring systems and polycatenanes in linear chain matrices
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DOI：
10.1016/j.polymer.2021.123705
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发表时间：
2021-04-14
期刊：
影响因子：
4.6
通讯作者：
Murashima, Takahiro
中科院分区：
文献类型：
--
作者：
Hagita, Katsumi;Murashima, Takahiro
由多环复合物组成的环-线性共混物是软器件的有希望的候选者，并且理解线性链到环中的渗透对于提高其机械性能是必不可少的。为了揭示共混物中的构象，对由键合环或含有两个或三个环的聚索烃组成的环-线性共混物进行了粗粒分子动力学模拟。为了研究环状聚合物的构象与线性链的穿透之间的关系，我们考虑了fring = 0.05和0.1的富含线性的系统，其中fring是环状复合物的分数。由所有环状聚合物和直链对的高斯连接数估计直链穿过环的数目。根据渗透率的概率分布确定了渗透率对环尺寸的依赖性。聚索烃体系的平均分子量略高于键合环体系。对于fring = 0.1，当每个环的珠子数量为Nring = 160时，单个环的（nP）为3.41。(nP)Nring = 80的键合双环体系和聚[2]-索烃的（ε）分别为2.60和2.87，而Nring = 80的键合三环体系和聚[3]-索烃的（ε）分别为3.63和3.87，略高于Nring = 160的单环。由于环复合物具有多个链穿透，即使对于低N环，预期交联的环-线性共混物的机械性能由环复合物而不是单环控制。
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.