{"title":"Structural Properties of Ions and Polyelectrolytes in Aqueous Solutions under External Electric Fields: The Sign Effect","authors":"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","DOIUrl":null,"url":null,"abstract":"<div><p>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<sub>2</sub>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<sub>2</sub>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.</p></div>","PeriodicalId":517,"journal":{"name":"Chinese Journal of Polymer Science","volume":"42 9","pages":"1341 - 1352"},"PeriodicalIF":4.1000,"publicationDate":"2024-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chinese Journal of Polymer Science","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10118-024-3105-9","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"POLYMER SCIENCE","Score":null,"Total":0}
引用次数: 0
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 systems.
期刊介绍：
Chinese Journal of Polymer Science (CJPS) is a monthly journal published in English and sponsored by the Chinese Chemical Society and the Institute of Chemistry, Chinese Academy of Sciences. CJPS is edited by a distinguished Editorial Board headed by Professor Qi-Feng Zhou and supported by an International Advisory Board in which many famous active polymer scientists all over the world are included. The journal was first published in 1983 under the title Polymer Communications and has the current name since 1985.
CJPS is a peer-reviewed journal dedicated to the timely publication of original research ideas and results in the field of polymer science. The issues may carry regular papers, rapid communications and notes as well as feature articles. As a leading polymer journal in China published in English, CJPS reflects the new achievements obtained in various laboratories of China, CJPS also includes papers submitted by scientists of different countries and regions outside of China, reflecting the international nature of the journal.
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