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Updated: May 28, 2026

Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications
Published on: August 12, 2013
Phase transitions of a single polyelectrolyte in a poor solvent with explicit counterions
Anoop Varghese1, Satyavani Vemparala, R Rajesh
1The Institute of Mathematical Sciences, C.I.T. Campus, Taramani, Chennai 600113, India. anoop@imsc.res.in
Abstract:
Conformational properties of a single flexible polyelectrolyte chain in a poor solvent are studied using constant temperature molecular dynamics simulation. The effects of counterions are explicitly taken in to account. Structural properties of various phases and the transition between these phases are studied by tracking the values of asphericity, radius of gyration, fraction of condensed counterions, number of non-bonded neighbours, and Coulomb interaction energies. From our simulations, we find strong evidence for a first-order phase transition from extended to collapsed phase consistent with earlier theoretical predictions. We also identify a continuous phase transition associated with the condensation of counterions and estimate the critical exponents associated with the transition. Finally, we argue that previous suggestions of existence of an independent intermediate phase between extended and collapsed phases is only a finite size effect.
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