Jia-Wei Zhang, Yu-Hang Zhang, Bao-Hui Li, Qiang Wang
{"title":"Density-Functional Theories for Polyelectrolyte Systems","authors":"Jia-Wei Zhang, Yu-Hang Zhang, Bao-Hui Li, Qiang Wang","doi":"10.1007/s10118-024-3197-2","DOIUrl":null,"url":null,"abstract":"<div><p>Polymer density-functional theories (PDFTs) have distinct advantages in the study of polyelectrolyte (PE) systems over experiments and molecular simulations. Here we give an introductory review of some PDFTs recently developed for PE systems. We start with a general formalism of PDFTs and its relation to the widely used polymer self-consistent field theory (SCFT), then explain the various correlations that are neglected in SCFT but can be accounted for in PDFTs, including those due to the excluded-volume interaction and chain connectivity of uncharged polymers, the electrostatic correlations of small ions, and the chain correlations in PEs. We also list some applications of PDFTs for PE systems, and finally give some perspectives on future work. We hope that our review can attract more researchers to apply and further develop PDFTs as a promising class of theoretical and computational tools.</p></div>","PeriodicalId":517,"journal":{"name":"Chinese Journal of Polymer Science","volume":"42 9","pages":"1302 - 1312"},"PeriodicalIF":4.1000,"publicationDate":"2024-08-08","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/s10118-024-3197-2","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
Polymer density-functional theories (PDFTs) have distinct advantages in the study of polyelectrolyte (PE) systems over experiments and molecular simulations. Here we give an introductory review of some PDFTs recently developed for PE systems. We start with a general formalism of PDFTs and its relation to the widely used polymer self-consistent field theory (SCFT), then explain the various correlations that are neglected in SCFT but can be accounted for in PDFTs, including those due to the excluded-volume interaction and chain connectivity of uncharged polymers, the electrostatic correlations of small ions, and the chain correlations in PEs. We also list some applications of PDFTs for PE systems, and finally give some perspectives on future work. We hope that our review can attract more researchers to apply and further develop PDFTs as a promising class of theoretical and computational tools.
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.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
