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

Cheng-Jiang Lin ¹Jun-Jun Wang ²Yuan Jiang ³Shu-Li Chen ²Hong-Fei Li ¹Wen-Han Zhao ²Qing-Rong Huang ⁴Chang-Ru Rong ²Xiao-Zheng Duan⁵

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作者信息

1. State Key Laboratory of Polymer Physics and Chemistry,Changchun Institute of Applied Chemistry,Chinese Academy of Sciences,Changchun 130022,China;School of Applied Chemistry and Engineering,University of Science and Technology of China,Hefei 230026,China
2. National Key Laboratory of Advanced Vehicle Integration and Control,China FAW Group Co.,Ltd.,Changchun 130013,China
3. State Key Laboratory of Polymer Physics and Chemistry,Changchun Institute of Applied Chemistry,Chinese Academy of Sciences,Changchun 130022,China
4. Department of Food Science,Rutgers University,65 Dudley Road,New Brunswick,New Jersey 08901,USA
5. State Key Laboratory of Polymer Physics and Chemistry,Changchun Institute of Applied Chemistry,Chinese Academy of Sciences,Changchun 130022,China;School of Applied Chemistry and Engineering,University of Science and Technology of China,Hefei230026,China;Stare Key Laboratory of Molecular Engineering of Polymers,Department of Macromolecular Science,Fudan University,Shanghai 200438,China
折叠

Abstract

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 H2O 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 H2O 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 sys-tems.

Key words

Polyelectrolyte/Ions/Aqueous solutions/External electric fields/Asymmetric dipole

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基金项目

Major Science and Technology Projects for Independent Innovation of China FAW Group Co.,Ltd(20220301018GX)

National Natural Science Foundation of China(9237210012)

National Natural Science Foundation of China(22073094)

National Natural Science Foundation of China(21474109)

Science and Technology Development Program of Jilin Province(20240602003RC)

Science and Technology Development Program of Jilin Province(20210402059GH)

State Key Laboratory of Molecular Engineering of Polymers(Fudan University)(K2023-08)

Program for Young Scholars in Regional Development of CAS()

Network and Computing Center()

CIAC()

CAS()

Computing Center of Jilin Province()

出版年

2024

高分子科学(英文版)

中国化学会　中国科学院化学研究所

高分子科学(英文版)

CSTPCDCSCD

影响因子：0.721

ISSN：0256-7679

参考文献量76

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