Brownian Dynamics Simulations of Rigid Polyelectrolyte Chains Grafting to Spherical Colloid

作     者：Qing-Hai Hao Zhen Zheng Gang Xia Hong-Ge Tan 

作者机构：College of ScienceCivil Aviation University of China 

出 版 物：《Chinese Journal of Polymer Science》 (高分子科学（英文版）)

年 卷 期：2018年第36卷第6期

页      面：791-798页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070305[理学-高分子化学与物理] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 

基　　金：financially supported by the National Natural Science Foundation of China (No. 21474005) the Fundamental Research Funds for the Central Universities (No. 3122016L011) 

主　　题：Brownian dynamics simulation Spherical polyelectrolyte brush Chain stiffness Trivalent salt concentration Pinned bundle morphology 

摘      要：Brownian dynamics simulations are employed to explore the effects of chain stiffness and trivalent salt concentration on the conformational behavior of spherical polyelectrolyte brush. The rigid brush adopts bundle-like morphology at a wide range of trivalent salt concentration. The number variation of bundles pinned on the colloid surface shows a non-monotonic profile as a function of the chain stiffness. The radial distributions of monomers and ions and the charge ratio between condensed ions and monomers are calculated. The charge inversion is observed for the high salt concentration regardless of chain rigidity. Furthermore, the pair correlation functions of monomer-monomer and monomer-salt cation are used to elucidate the aggregated mechanism of the bundle-like structure.