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柔性聚合物链在手性活性粒子浴中的构象动力学。

Configuration dynamics of a flexible polymer chain in a bath of chiral active particles.

机构信息

Department of Chemical Physics and Hefei National Laboratory for Physical Sciences at Microscales, University of Science and Technology of China, Hefei, Anhui 230026, China.

出版信息

J Chem Phys. 2019 Nov 7;151(17):174904. doi: 10.1063/1.5125607.

Abstract

We investigate the configuration dynamics of a flexible polymer chain in a bath of active particles with dynamic chirality, i.e., particles rotate with a deterministic angular velocity ω besides self-propulsion, by Langevin dynamics simulations in a two dimensional space. Particular attention is paid to how the radius of gyration R changes with the propulsion velocity v, the angular velocity ω, and the chain length N. We find that in a chiral bath with a typical nonzero ω, the chain first collapses into a small compact cluster and then swells again with increasing v, in quite contrast to the case for a normal achiral bath (ω = 0) wherein a flexible chain swells with increasing v. More interestingly, the polymer can even form a closed ring if the chain length N is large enough, which may oscillate with the cluster if v is large. Consequently, the gyration radius R shows nontrivial nonmonotonic dependences on v, i.e., it undergoes a minimum for relatively short chains and two minima with a maximum in between for longer chains. Our analysis shows that such interesting phenomena are mainly due to the competition between two roles played by the chiral active bath: while the persistence motion due to particle activity tends to stretch the chain, the circular motion of the particle may lead to an effective osmotic pressure that tends to collapse the chain. In addition, the size of the circular motion R = v/ω plays an important role in that the compact clusters and closed-rings are both observed at nearly the same values of R for different ω.

摘要

我们通过二维空间中的朗之万动力学模拟研究了在具有动态手性的活性粒子浴中的柔性聚合物链的构型动力学,即粒子除了自推进外还以确定的角速度ω旋转。特别关注回旋半径 R 如何随推进速度 v、角速度ω和链长 N 而变化。我们发现,在具有典型非零ω的手性浴中,链首先坍缩成一个小的紧凑簇,然后随着 v 的增加再次膨胀,这与正常非手性浴(ω=0)的情况形成鲜明对比,在非手性浴中,柔性链随着 v 的增加而膨胀。更有趣的是,如果链长 N 足够大,聚合物甚至可以形成一个封闭环,如果 v 足够大,它可能会与簇一起振荡。因此,回旋半径 R 对 v 表现出非单调的非平凡依赖性,即对于较短的链,它经历一个最小值,对于较长的链,在中间有两个最小值和一个最大值。我们的分析表明,这些有趣的现象主要是由于手性活性浴所起的两个作用之间的竞争:虽然由于粒子活性引起的持久运动倾向于拉伸链,但粒子的圆周运动可能导致有效的渗透压,这倾向于使链坍缩。此外,圆周运动的大小 R=v/ω 起着重要作用,因为在不同的ω下,紧凑簇和封闭环都在几乎相同的 R 值下观察到。

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