Density-Functional Theories for Polyelectrolyte Systems  

作　　者：Jia-Wei Zhang Yu-Hang Zhang Bao-Hui Li Qiang Wang 

机构地区：[1]School of Physics,Nankai University,Tianjin,90001,China [2]Department of Chemical and Biological Engineering,Colorado State University,1370 Campus Delivery,Fort Collins,CO,80523-1370,USA

出　　处：《Chinese Journal of Polymer Science》2024年第9期1302-1312,I0006,共12页高分子科学（英文版）

基　　金：support for this work provided by the National Natural Science Foundation of China(Nos.22173051 and 21829301).

摘　　要：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.

关 键 词：Polymer density-functional theories Polyelectrolytes CORRELATIONS 

分 类 号：TQ317[化学工程—高聚物工业]