Wen Xiaohui, Wang Deyin, Tang Jiajun, Yang Zhiyong
Department of Physics, Chengdu University of Technology, Chengdu 610059, China.
Department of Physics, Jiangxi Agricultural University, Nanchang 330045, China.
Polymers (Basel). 2022 Mar 15;14(6):1164. doi: 10.3390/polym14061164.
With combining multi-particle collision dynamics (MPCD) for the solvent and molecular dynamics (MD) for the polymer chains, we have studied the conformation and untying behaviors of a trefoil knot polymer chain translocated through a confined funnel-like channel. For the trefoil knot chain, we found that the untying knot behavior mostly happens during the translocation process, and the translocation behavior of linear chains is also simulated as a comparison. Some characteristics of the trefoil knot chain during translocation process, such as average gyration radius are discussed, and we statistic the scale relations of the translocation time versus the chain length, and that of the chain rigidity. This study may help to understand translocation behaviors of the knotted linear polymer chain in the capillary flow field.
结合用于溶剂的多粒子碰撞动力学（MPCD）和用于聚合物链的分子动力学（MD），我们研究了三叶结聚合物链通过狭窄漏斗状通道时的构象和解结行为。对于三叶结链，我们发现解结行为大多发生在转运过程中，作为对比，我们还模拟了线性链的转运行为。讨论了三叶结链在转运过程中的一些特征，如平均回转半径，并且我们统计了转运时间与链长以及链刚性之间的标度关系。这项研究可能有助于理解打结线性聚合物链在毛细管流场中的转运行为。
