Conformational Behavior of Single Circular Semiflexible Polyelectrolyte in the Presence of Multivalent Counterions

Zhi-Yong Yang; Wen-Long Lin; Ai-Hua Chai; Dan Lu; Nian-Qian Kang; Lin-Xi Zhang

doi:10.1007/s10118-022-2842-x

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Conformational Behavior of Single Circular Semiflexible Polyelectrolyte in the Presence of Multivalent Counterions

RESEARCH ARTICLE | Updated：2023-01-18

- Conformational Behavior of Single Circular Semiflexible Polyelectrolyte in the Presence of Multivalent Counterions
- Conformational Behavior of Single Circular Semiflexible Polyelectrolyte in the Presence of Multivalent Counterions
- 高分子科学（英文版） 2023年41卷第3期页码：448-458
- Affiliations：
  
  a.Department of Physics, Jiangxi Agricultural University, Nanchang 330045, China
  b.Lucheng College, Wenzhou Polytechnic, Wenzhou 325006, China
  c.College of data science, Jiaxing University, Jiaxing 314001, China
  d.Department of Physics, Zhejiang University, Hangzhou 310027, China
- Author bio：
  
  lxzhang@zju.edu.cn
- Funds：
  
  This work was financially supported by the National Natural Science Foundation of China (Nos. 21863003, 22173080, 21873082, 21674096 and 61762048), and the Jiangxi Provincial Natural Science Foundation (No.20202BABL203015).;Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-022-2842-x.
- DOI：10.1007/s10118-022-2842-x
  中图分类号：
- 收稿：2022-05-28，
  
  修回：2022-7-4，
  
  录用：2022-7-12，
  
  网络首发：2022-10-09，
  
  纸质出版：2023-03-01
- Accepted：
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Yang, Z. Y.; Lin, W. L.; Chai, A. H.; Lu, D.; Kang, N. Q.; Zhang, L. X. Conformational behavior of single circular semiflexible polyelectrolyte in the presence of multivalent counterions. Chinese J. Polym. Sci. 2023, 41, 448–458

Zhi-Yong Yang, Wen-Long Lin, Ai-Hua Chai, et al. Conformational Behavior of Single Circular Semiflexible Polyelectrolyte in the Presence of Multivalent Counterions[J]. Chinese Journal of Polymer Science, 2023, 41(3): 448-458.
Yang, Z. Y.; Lin, W. L.; Chai, A. H.; Lu, D.; Kang, N. Q.; Zhang, L. X. Conformational behavior of single circular semiflexible polyelectrolyte in the presence of multivalent counterions. Chinese J. Polym. Sci. 2023, 41, 448–458 DOI： 10.1007/s10118-022-2842-x.

Zhi-Yong Yang, Wen-Long Lin, Ai-Hua Chai, et al. Conformational Behavior of Single Circular Semiflexible Polyelectrolyte in the Presence of Multivalent Counterions[J]. Chinese Journal of Polymer Science, 2023, 41(3): 448-458. DOI： 10.1007/s10118-022-2842-x.

摘要

The typical conformations of a circular semiflexible polyelectrolyte in the presence of trivalent counterions are studied using the molecular dynamics simulation package LAMMPS. By changing the bending energy b and charged density A

The circular semiflexible polyelectrolyte can form several different typical conformations

such as oblated ring

rod

toroid and globule.

Abstract

Langevin dynamics simulations are employed to explore the effects of chain stiffness and electrostatic interaction (EI) on the conformational behavior of a circular semiflexible polyelectrolyte (CSPE) in presence of trivalent counterions. We investigate the effect of bending energy

and the dimensionless Bjerrum length

on the conformational behavior of the CSPE with a fixed chain length. The competition among the EIs

chain stiffness and entropy of the system leads to rich conformations for the CSPE. As the

is less than or equal to 50

The shape of the CSPE changes from a oblate ring to a rod at small

then to a toroid at intermediate

and finally to a globule at very large

. However

the globular conformation is not observed for large

. In addition

we find that the number of torus ring increases with

increase

while decreases with

increase. This study should be helpful in gaining insight into the conformational behaviour of charged biopolymer.

关键词

Keywords

references

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