文献类型：期刊文献

英文题名：Polymer Knot in Solution near the θ Point

作者：Xu, Xiaofei[1,2];Gao, Xiangxiang[3]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[3]Soochow Univ, Ctr Soft Condensed Matter Phys & Interdisciplinar, Suzhou 215006, Jiangsu, Peoples R China

年份：2020

卷号：124

期号：13

起止页码：2723

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY B

收录：;EI(收录号：20201708555626);WOS:【SCI-EXPANDED(收录号:WOS:000526866500020)】；

基金：This work was supported by the National Natural Science Foundation of China under grant nos. 21674077 and 21978079.

语种：英文

外文关键词：Dissipative particle dynamics

摘要：We study knot effects on polymer dynamics in aqueous solution by dissipative particle dynamics. A methodology to identify the theta point is developed by combining simulation data and analytical methods. Polymer internal motions are investigated systematically by gradually changing solvent quality from a good to poor case. In a good solvent, the knot length grows with fluctuations (breathing stage) and then moves to chain ends (moving stage) to release. Nearby the theta point from the good solvent side, the breathing effect becomes stronger with a weak moving effect. As a result, it is easy for the knot to release because of strong fluctuations in chain conformation. In a poor solvent, both breathing and moving effects are weak. A knot is confined in the chain and suppresses polymer condensation because of the excluded volume effect. Our results are useful for the interpretation of relevant experiments and industrial applications of polymer knots.