圆形腔内长活性聚合物链的构象和动力学

IF 4.1 2区 化学 Q2 POLYMER SCIENCE
Xiao Yang, Yan-Li Zhou, Bin Zhao, Chao Wang, Meng-Bo Luo
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引用次数: 0

摘要

采用朗之万动力学模拟方法研究了半柔性活性聚合物长链在圆腔内的构象和动力学性质。结果表明,随着主动力的增大,聚合物的稳态旋转半径单调减小。有趣的是,当主作用力较大时,聚合物在稳态下形成稳定的致密螺旋,并具有定向旋转。螺旋的旋转半径和角速度与空腔大小几乎无关,但与主动力和聚合物长度呈标度关系。进一步发现,在大多数情况下,稳定致密螺旋的形成是一个两步弛豫过程,聚合物首先形成亚稳膨胀准螺旋,然后在腔壁附近转变为稳定致密螺旋。弛豫时间主要由膨胀准螺旋的转变决定,并与空腔的大小有显著的相关性。特别是当圆的周长几乎等于聚合物的长度时,聚合物很难形成紧实的螺旋,导致弛豫时间大。揭示了压实螺旋形成的基本机理。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Conformation and Dynamics of a Long Active Polymer Chain Confined in a Circular Cavity

The conformational and dynamical properties of a long semi-flexible active polymer chain confined in a circular cavity are studied by using Langevin dynamics simulation method. Results show that the steady radius of gyration of the polymer decreases monotonically with increasing the active force. Interestingly, the polymer forms stable compact spiral with directional rotation at the steady state when the active force is large. Both the radius of gyration and the angular velocity of the spiral are nearly independent of the cavity size, but show scaling relations with the active force and the polymer length. It is further found that the formation of the stable compact spiral in most cases is a two-step relaxation process, where the polymer first forms a metastable swelling quasi spiral and then transforms into the stable compacted spiral near the wall of the cavity. The relaxation time is mainly determined by the transformation of the swelling quasi spiral, and shows remarkable dependence on the size of the cavity. Specially, when the circumference of the circular is nearly equivalent to the polymer length, it is difficult for the polymer to form the compacted spiral, leading to a large relaxation time. The underlying mechanism of the formation of the compacted spiral is revealed.

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来源期刊
Chinese Journal of Polymer Science
Chinese Journal of Polymer Science 化学-高分子科学
CiteScore
7.10
自引率
11.60%
发文量
218
审稿时长
6.0 months
期刊介绍: Chinese Journal of Polymer Science (CJPS) is a monthly journal published in English and sponsored by the Chinese Chemical Society and the Institute of Chemistry, Chinese Academy of Sciences. CJPS is edited by a distinguished Editorial Board headed by Professor Qi-Feng Zhou and supported by an International Advisory Board in which many famous active polymer scientists all over the world are included. The journal was first published in 1983 under the title Polymer Communications and has the current name since 1985. CJPS is a peer-reviewed journal dedicated to the timely publication of original research ideas and results in the field of polymer science. The issues may carry regular papers, rapid communications and notes as well as feature articles. As a leading polymer journal in China published in English, CJPS reflects the new achievements obtained in various laboratories of China, CJPS also includes papers submitted by scientists of different countries and regions outside of China, reflecting the international nature of the journal.
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