Molecular Dynamics Simulation of Antipolyelectrolyte Effect and Solubility of Polyzwitterions
作者机构：State Key Laboratory of Supramoleeular Structure and Materials Institute of Theoretical Chemistry Jilin University Changehun 130021 P R. China School of Information Engineering Northeast Electric Power University Jilin 132012 R R. China State Key Laboratory of Polymer Physics and Chemistry Changchun Institute of Applied Chemistry Chinese Academy of Sciences Changchun 130022 P. R. China
出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)
年 卷 期：2017年第33卷第2期
页 面：261-267页
核心收录：
主 题：Polyzwitterion Antipolyelectrolyte Solubility Dissipative particle dynamics(DPD)
摘 要：In this work, by using coarse-grained molecular dynamics simulations, we found that poly（2-metha-cryloyloxyethyl phosphorylcholine）（PMPC） showed a strong solubility and a so-called antipolyelectrolyte effect（APE）in water. In contrast, obvious aggregations but no APE were found in n-butyl-substituted choline phosphatepolymers（PMBP） solutions. The underlying mechanisms for different solution behaviors of PMPC and PMBP wereinvestigated in detail. Our results indicate that the presence of butyl groups in PMBP enhances both the electrostaticinteractions and the hydrophobicity of PMBP molecules in the system. Both factors were found to contribute to theformations of aggregates in the PMBP system. Further researches revealed that hydrophobicity arising from the butylgroup plays a more important role than electrostatic interactions in inducing the PMBP aggregation. In addition, thestrong hydrophobicity in PMBP was found to be responsible for the absence of APE. These results are expected tocontribute to a better understanding and a better design of the solution properties of polyzwitterions.
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