Radial Distribution Functions of Entanglements in Primitive Chain Network Simulations
Radial Distribution Functions of Entanglements in Primitive Chain Network Simulations
复制标题
原链网络模拟中纠缠的径向分布函数
DOI：
10.1678/rheology.49.337
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发表时间：
2021
影响因子：
1.3
通讯作者：
Takashi Uneyama
中科院分区：
文献类型：
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作者：
Yuichi Masubuchi;Takumitsu Kida;Y. Doi;Takashi Uneyama
虽然聚合物间的纠缠网络已经得到了广泛的研究，但纠缠节点的空间分布却很少被讨论。在这项研究中，我们得到的径向分布函数（RDFs）的纠缠节点的多链滑链模拟的快照。在这项研究中所采用的模型是原始链网络（PCN）模型，已被验证半定量再现纠缠聚合物动力学。捕获的纠缠网络的统计数据进行了比较的原始路径网络提取的聚乙烯熔体的全原子分子模型的CRETA程序的报告。在大于平均链长的距离范围内，PCN的网络结构没有表现出任何结构相关性，链内相关性接近于无相互作用滑移链的高斯链.这些特征与CReTA网络和单链模型的传统假设一致。同时，在短期内，PCN的结构相关性比CReTA弱得多。这种差异是因为PCN中的短程结构是由于施加的波动而实现的，而它是由CReTA中的原始路径的最小化决定的。
Although the entanglement network among polymers has been widely investigated, the spatial distribution of entanglement nodes has been rarely discussed. In this study, we obtained the radial distribution functions (RDFs) for the entanglement nodes from the snapshots of multi-chain slip-link simulations. The model employed in this study is the primitive chain network (PCN) model, which has been validated to reproduce the entangled polymer dynamics semi-quantitatively. The statistics of captured entanglement networks were compared to those reported for the primitive path network extracted by the CReTA procedure from the full-atomistic molecular model of a polyethylene melt. In the range of distance longer than the average strand length, the network structure from PCN does not show any structural correlation, and the in-tra-chain correlation is close to that for Gaussian chains with non-interacting slip-links. These features are consistent with the CReTA network and the conventional assumptions made for single-chain models. Meanwhile, in the short-range, the structural correlation in PCN is much weaker than that in CReTA. This discrepancy is because the short-range structure in PCN is realized as a result of imposed fluctuations, whereas it is determined by the minimization of the primitive path in CReTA.