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
- Chinese Journal of Polymer Science Vol. 42, Issue 9, Pages: 1302-1312(2024)
- 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：
- DOI：10.1007/s10118-024-3197-2
  CLC：
- Received：24 May 2024，
  
  Revised：2024-06-09，
  
  Accepted：21 June 2024，
  
  Online First：08 August 2024，
  
  Published：01 September 2024
- 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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