<p>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 <i>x</i>, and the interactions between the two solvents. First, when <i>x</i> 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 <i>x</i>=0.5, a homopolymer chain collapses when solvent A is either poor or very good, while expands at intermediate qualities. Lastly, at large <i>x</i>, 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.</p>

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

  • Liang-Sen Bai,
  • Peng-Fei Zhang

摘要

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 x, and the interactions between the two solvents. First, when x 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 x=0.5, a homopolymer chain collapses when solvent A is either poor or very good, while expands at intermediate qualities. Lastly, at large x, 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.