Effects of Solvent Qualities on the Conformation of a Homopolymer Chain in Binary Mixed Solvents

Liang-Sen Bai; Peng-Fei Zhang

doi:10.1007/s10118-025-3375-x

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Effects of Solvent Qualities on the Conformation of a Homopolymer Chain in Binary Mixed Solvents

RESEARCH ARTICLE | Updated：2025-10-30

- Effects of Solvent Qualities on the Conformation of a Homopolymer Chain in Binary Mixed Solvents
- Chinese Journal of Polymer Science Vol. 43, Issue 11, Pages: 2160-2170(2025)
- Affiliations：
  
  State Key Laboratory of Advanced Fiber Materials, Center for Advanced Low-Dimension Materials, College of Materials Science and Engineering, Donghua University, Shanghai 201620, China
- Author bio：
  
  pfzhangphy@dhu.edu.cn
- Funds：
- DOI：10.1007/s10118-025-3375-x
  CLC：
- Received：10 April 2025，
  
  Revised：2025-04-29，
  
  Accepted：04 May 2025，
  
  Online First：29 July 2025，
  
  Published：05 November 2025
- Accepted：
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Bai, L. S.; Zhang, P. F. Effects of solvent qualities on the conformation of a homopolymer chain in binary mixed solvents. Chinese J. Polym. Sci. 2025, 43, 2160–2170

Liang-Sen Bai, Peng-Fei Zhang. Effects of Solvent Qualities on the Conformation of a Homopolymer Chain in Binary Mixed Solvents[J]. Chinese Journal of Polymer Science, 2025, 43(11): 2160-2170.
Bai, L. S.; Zhang, P. F. Effects of solvent qualities on the conformation of a homopolymer chain in binary mixed solvents. Chinese J. Polym. Sci. 2025, 43, 2160–2170 DOI： 10.1007/s10118-025-3375-x.

Liang-Sen Bai, Peng-Fei Zhang. Effects of Solvent Qualities on the Conformation of a Homopolymer Chain in Binary Mixed Solvents[J]. Chinese Journal of Polymer Science, 2025, 43(11): 2160-2170. DOI： 10.1007/s10118-025-3375-x.

摘要

We employed Monte Carlo simulation and Flory-type mean-field theory to systematically examine how the introduction of a second solvent B affects the chain size of a homopolymer in solvent

. We found many interesting phenomenon in the chain conformation

such as chain collapse in mi

xtures of two good solvents.

Abstract

The chain conformation of polymers in binary solvent mixtures is a key issue in the study of functional soft matter and lies at the heart of various applications such as smart soft materials. Based on a minimal lattice model

we employ Monte Carlo (MC) simulation to systematically investigate the effects of solvent qualities on the conformation of a single homopolymer chain in binary mixed solvents. We also perform calculations using a Flory-type mean-field theory. We focus on how the introduction of a second solvent B affects the dependence of chain conformation on the quality of solvent A. We mainly examine the effects of the composition of solvent B

denoted by

and the interactions between the two solvents. First

when

is low

the mean-square chain radius of gyration exhibits qualitatively similar behaviors to those in an individual solvent A

with a slight chain contraction when solvent A is very good. Second

in equal-molar mixtures with

=0.5

a homopolymer chain collapses when solvent A is either poor or very good

while expands at intermediate qualities. Lastly

at large

a chain undergoes a coil-to-globule transition with the increasing quality of solvent A when solvent B is good

but mainly adopts the collapsed conformation when solvent B is poor. Our findings not only improve our understanding on the chain conformation in binary solvent mixtures

but also provide valuable guidance on the rational design of stimuli-responsive polymeric materials.

关键词

Keywords

references

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