Density-Functional Theories for Polyelectrolyte Systems

Jia-Wei Zhang; Yu-Hang Zhang; Bao-Hui Li; Qiang Wang

doi:10.1007/s10118-024-3197-2

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Density-Functional Theories for Polyelectrolyte Systems

REVIEW | Updated：2024-08-27

- Density-Functional Theories for Polyelectrolyte Systems
- Density-Functional Theories for Polyelectrolyte Systems
- 高分子科学（英文版） 2024年42卷第9期页码：1302-1312
- Affiliations：
  
  a.School of Physics, Nankai University, Tianjin 300071, China
  b.Department of Chemical and Biological Engineering, Colorado State University, 1370 Campus Delivery, Fort Collins, CO 80523-1370, USA
- Author bio：
  
  baohui@nankai.edu.cn (B.H.L.)
  qwang@colostate.edu (Q.W.)
- Funds：
  
  We thank Prof. Jian Jiang for his careful reading of this manuscript. BHL acknowledges the financial support for this work provided by the National Natural Science Foundation of China (Nos. 22173051 and 21829301). QW also acknowledges the donors of The American Chemical Society Petroleum Research Fund for partial support of this work.;Bao-Hui Li received her Ph.D. degree in the field of Condensed Matter Physics from Nankai University in 1994. Since then, she has been a faculty member in the School of Physics at Nankai University, and she was appointed as an Associate Professor and Professor in 1996 and 2001, respectively. She leads a Soft Matter group working on self-assembly, phases and phase transitions, and chain conformations and conformation transitions of macromolecules using molecular modeling and mean-field theory.Qiang Wang received his Ph.D. degree in Chemical Engineering from University of Wisconsin–Madison in 2002 under the direction of Prof. Juan de Pablo and Prof. Paul Nealey. He then did postdoctoral research at University of California–Santa Barbara with Prof. Glenn Fredrickson. He has been appointed as an Assistant/Associate/Full Professor in the Department of Chemical and Biological Engineering at Colorado State University since 2004. He leads the Laboratory of Computational Soft Materials there studying the behavior of nanostructured polymeric materials.
- DOI：10.1007/s10118-024-3197-2
  中图分类号：
- 收稿：2024-05-24，
  
  修回：2024-06-09，
  
  录用：2024-06-21，
  
  网络首发：2024-08-08，
  
  纸质出版：2024-09-01
- Accepted：
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Zhang, J. W.; Zhang, Y. H.; Li, B. H.; Wang, Q. Density-functional theories for polyelectrolyte systems. Chinese J. Polym. Sci. 2024, 42, 1302–1312

Jia-Wei Zhang, Yu-Hang Zhang, Bao-Hui Li, et al. Density-Functional Theories for Polyelectrolyte Systems[J]. Chinese Journal of Polymer Science, 2024, 42(9): 1302-1312.
Zhang, J. W.; Zhang, Y. H.; Li, B. H.; Wang, Q. Density-functional theories for polyelectrolyte systems. Chinese J. Polym. Sci. 2024, 42, 1302–1312 DOI： 10.1007/s10118-024-3197-2.

Jia-Wei Zhang, Yu-Hang Zhang, Bao-Hui Li, et al. Density-Functional Theories for Polyelectrolyte Systems[J]. Chinese Journal of Polymer Science, 2024, 42(9): 1302-1312. DOI： 10.1007/s10118-024-3197-2.

摘要

Polymer density-function theories (PDFTs) have distinct advantages in the study of polyelectrolyte systems. Here we give an introductory review of some PDFTs recently developed for polyelectrolyte systems

hoping that it can attract more researchers to apply and further develop PDFTs as a promising class of theoretical and computational tools.

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.

关键词

Keywords

references

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