Structural Properties of Ions and Polyelectrolytes in Aqueous Solutions under External Electric Fields:The Sign Effect  

作　　者：Cheng-Jiang Lin Jun-Jun Wang Yuan Jiang Shu-Li Chen Hong-Fei Li Wen-Han Zhao Qing-Rong Huang Chang-Ru Rong Xiao-Zheng Duan 

机构地区：[1]State Key Laboratory of Polymer Physics and Chemistry,Changchun Institute of Applied Chemistry,Chinese Academy of Sciences,Changchun,130022,China [2]School of Applied Chemistry and Engineering,University of Science and Technology of China,Hefei,230026,China [3]National Key Laboratory of Advanced Vehicle Integration and Control,China FAW Group Co.,Ltd.,Changchun,130013,China [4]State Key Laboratory of Molecular Engineering of Polymers,Department of Macromolecular Science,Fudan University,Shanghai,200438,China [5]Department of Food Science,Rutgers University,65 Dudley Road,New Brunswick,New Jersey,08901,USA

出　　处：《Chinese Journal of Polymer Science》2024年第9期1341-1352,I0007,共13页高分子科学（英文版）

基　　金：supported by the Major Science and Technology Projects for Independent Innovation of China FAW Group Co., Ltd. (No. 20220301018GX);the National Natural Science Foundation of China (Nos. 9237210012, 22073094 and 21474109);the Science and Technology Development Program of Jilin Province (Nos. 20240602003RC and 20210402059GH);the State Key Laboratory of Molecular Engineering of Polymers (Fudan University) (No. K2023-08);the Program for Young Scholars in Regional Development of CAS

摘　　要：We utilize molecular dynamics simulations to investigate the microstructures of ions and polyelectrolytes in aqueous solutions under external electric fields.By focusing on the multi-body interactions between ionic components and H_(2)O molecules,as well as their responses to the external electric fields,we clarify several nontrivial molecular features of the ionic and polyelectrolyte solutions,such as the solvations of cations and anions,clustering of the ions,and dispersions/aggregations of polyelectrolyte chains,as well as the corresponding responses of H_(2)O molecules in these contexts.Our simulations illustrate the variations in structures of ionic solutions caused by reversing the charge sign of the ions,and elucidate the disparity in structures between anionic and cationic polyelectrolyte solutions in the presence of the external electric fields.This work clarifies the mechanism for the alternations in complex multi-body interactions in aqueous solutions caused by the application electric field,which can contribute to the fundamental understanding of the physical and chemical natures of ion-containing and charged polymeric systems.

关 键 词：POLYELECTROLYTE IONS Aqueous solutions External electric fields Asymmetric dipole 

分 类 号：O646.1[理学—物理化学]