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

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

doi:10.1007/s10118-024-3105-9

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

RESEARCH ARTICLE | Updated：2024-08-27

- Structural Properties of Ions and Polyelectrolytes in Aqueous Solutions under External Electric Fields: The Sign Effect
- Structural Properties of Ions and Polyelectrolytes in Aqueous Solutions under External Electric Fields: The Sign Effect
- 高分子科学（英文版） 2024年42卷第9期页码：1341-1352
- Affiliations：
  
  a.State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
  b.School of Applied Chemistry and Engineering, University of Science and Technology of China, Hefei 230026, China
  c.National Key Laboratory of Advanced Vehicle Integration and Control, China FAW Group Co., Ltd., Changchun 130013, China
  d.State Key Laboratory of Molecular Engineering of Polymers, Department of Macromolecular Science, Fudan University, Shanghai 200438, China
  e.Department of Food Science, Rutgers University, 65 Dudley Road, New Brunswick, New Jersey 08901, USA
- Author bio：
  
  hfli@ciac.ac.cn (H.F.L.)
  rongchangru@faw.com.cn (C.R.R.)
  xzduan@ciac.ac.cn (X.Z.D.)
- Funds：
  
  This work was financially 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) and the Program for Young Scholars in Regional Development of CAS. We are grateful for the essential support of the Network and Computing Center, CIAC, CAS, and the Computing Center of Jilin Province.;Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-024-3105-9.
- DOI：10.1007/s10118-024-3105-9
  中图分类号：
- 收稿：2023-12-28，
  
  修回：2024-02-10，
  
  录用：2024-02-20，
  
  网络首发：2024-04-03，
  
  纸质出版：2024-09-01
- Accepted：
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Lin, C. J.; Wang, J. J.; Jiang, Y.; Chen, S. L.; Li, H. F.; Zhao, W. H.; Huang, Q. R.; Rong, C. R.; Duan, X. Z. Structural properties of ions and polyelectrolytes in aqueous solutions under external electric fields: the sign effect. Chinese J. Polym. Sci. 2024, 42, 1341–1352

Cheng-Jiang Lin, Jun-Jun Wang, Yuan Jiang, et al. Structural Properties of Ions and Polyelectrolytes in Aqueous Solutions under External Electric Fields: The Sign Effect[J]. Chinese Journal of Polymer Science, 2024, 42(9): 1341-1352.
Lin, C. J.; Wang, J. J.; Jiang, Y.; Chen, S. L.; Li, H. F.; Zhao, W. H.; Huang, Q. R.; Rong, C. R.; Duan, X. Z. Structural properties of ions and polyelectrolytes in aqueous solutions under external electric fields: the sign effect. Chinese J. Polym. Sci. 2024, 42, 1341–1352 DOI： 10.1007/s10118-024-3105-9.

Cheng-Jiang Lin, Jun-Jun Wang, Yuan Jiang, et al. Structural Properties of Ions and Polyelectrolytes in Aqueous Solutions under External Electric Fields: The Sign Effect[J]. Chinese Journal of Polymer Science, 2024, 42(9): 1341-1352. DOI： 10.1007/s10118-024-3105-9.

摘要

We utilize molecular dynamics simulations to investigate the microstructures of ions and polyelectrolytes in aqueous solutions under external electric fields. Our simulations illustrate structural variations in ionic solutions caused by reversing the charge sign of ions

and elucidate differences in structures between anionic and cationic polyelectrolytes under external electric fields.

Abstract

We utilize molecular dynamics simulations to investigate the microst

ructures of ions and polyelectrolytes in aqueous solutions under external electric fields. By focusing on the multi-body interactions between ionic components and H

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

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

Keywords

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