A Parallel Tempering Monte-Carlo Study of Conformation Transitions of a Single Polyelectrolyte Chain in Solutions with Added Salt

Lang Wang; Zheng Wang; Yu-hua Yin; Run Jiang; Bao-hui Li

doi:10.11777/j.issn1000-3304.2017.17034

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A Parallel Tempering Monte-Carlo Study of Conformation Transitions of a Single Polyelectrolyte Chain in Solutions with Added Salt

Research Article | 更新时间：2021-01-26

- A Parallel Tempering Monte-Carlo Study of Conformation Transitions of a Single Polyelectrolyte Chain in Solutions with Added Salt
- Acta Polymerica Sinica Issue 12, Pages: 1984-1992(2017)
- 作者机构：
  
  南开大学物理科学学院天津 300071
- 作者简介：
- 基金信息：
- DOI：10.11777/j.issn1000-3304.2017.17034
  CLC：
- Published：20 December 2017，
  
  Received：28 February 2017，
  
  Revised：23 March 2017，
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Lang Wang, Zheng Wang, Yu-hua Yin, Run Jiang, Bao-hui Li. A Parallel Tempering Monte-Carlo Study of Conformation Transitions of a Single Polyelectrolyte Chain in Solutions with Added Salt. [J]. Acta Polymerica Sinica (12):1984-1992(2017)
DOI：

Lang Wang, Zheng Wang, Yu-hua Yin, Run Jiang, Bao-hui Li. A Parallel Tempering Monte-Carlo Study of Conformation Transitions of a Single Polyelectrolyte Chain in Solutions with Added Salt. [J]. Acta Polymerica Sinica (12):1984-1992(2017) DOI： 10.11777/j.issn1000-3304.2017.17034.

摘要

采用并行回火蒙特卡罗方法，研究了聚电解质单链在盐溶液中的构象转变以及离子的凝聚行为.对不同盐浓度以及不同价态的情况，得到了链均方回转半径（

）随Bjerrum长度

的变化曲线.模拟结果表明，在不同浓度与价态的盐溶液中，随着

的增加，链先伸展，然后收缩，最终形成塌缩态.链尺寸受盐浓度与价态的影响，在中等

范围内，随着单价盐的加入，

逐渐减小.而加入少量的高价盐则会引起

更加显着得减小，这主要是由于高价反离子的凝聚造成的.对于高价盐，在一定的

范围内，随着盐浓度的增加，存在

先减小后增大的现象.在高价（如二价或三价）盐溶液中，当高价反离子的总电量大于链电量时，高价反离子和共离子（与链带同种电荷的离子）都发生凝聚，而单价反离子几乎不发生凝聚；并且存在高价离子过度补偿引起的链有效电荷反转.

Abstract

The conformational change of polyelectrolyte chains under external stimuli such as temperature

solvent quality

pulling force

or salt

is of critical importance to numerous biological and synthetic processes

as well as to their potential applications. The conformation transition and ion condensation of a strongly charged polyelectrolyte chain in solvent with added salt are studied using parallel tempering Monte-Carlo simulation on a lattice model

focusing on the effects of salt concentration and valence. The variation of the mean-square radius of gyration (

) with Bjerrum length (

) is obtained in different salt concentrations and for salts of different valence. It is shown that the chain expands first with increased

and then it shrinks and finally the chain assumes a collapse globule conformation. The chain size is related to both the concentration and the valence of the salt. In intermediate range of

upon addition of monovalent salt

gradually decreases. By contrast

the addition of a multivalent salt leads to a more pronounced decrease in

and a relatively low

value for the chain collapse transition. When

is appropriate

the chain re-expansion is observed with increased concentration of the multivalent salt. In the high multivalent salt solution

condensation of both multivalent counterions and co-ions happens when the charge of total multivalent counterions is greater than that of the chain segments

whereas the univalent counterions hardly condense. For the monovalent salt

the effective charge of chain decreases with increased salt concentration at a given

. For the multivalent salt

overcompensation of multivalent counterions is observed in appropriate range of

when salt concentration exceeds a specific value

leading to inversion of effective charge of the chain. The overcompensation of multivalent counterions also leads to condensation of the co-ions. The charge reversal and condensation of co-ions lead to the re-expansion of the chain at a high salt concentration. By comparing the chain size with the Debye length at

≈ 64 and

=1.2

it is concluded that the condensation of multivalent counterions is the major reason for the chain collapsing

rather than the Debye screening in case with multivalent salt.

关键词

聚电解质塌缩高价盐并行回火蒙特卡罗

Keywords

PolyelectrolyteCollapseMultivalent saltParallel temperingMonte Carlo

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Key Laboratory of Advanced Technologies of Materials, Ministry of Education, Southwest Jiaotong University

Institute of Chemistry, Chinese Academy of Sciences

University of Chinese Academy of Sciences

College of Chemistry

Jiangxi Provincial Key Laboratory of New Energy Chemistry/Institute of Polymers, Nanchang University

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