Phase transitions of a single polyelectrolyte in a poor solvent with explicit counterions

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.

7 pages, 8 figures

References in corpus (3)

• Pearlnecklacelike chain conformation of hydrophobic polyelectrolyte: a SANS study of partially sulfonated polystyrene in water
• Scaling and Universality in the Counterion-Condensation Transition at Charged Cylinders
• Equilibrium properties of a grafted polyelectrolyte with explicit counterions

Cited by in corpus (6)

• Mechanism of chain collapse of strongly charged polyelectrolytes
• Aggregation Dynamics of Rigid Polyelectrolytes
• Aggregation of rod-like polyelectrolyte chains in the presence of monovalent counterions
• Weak polyelectrolytes in the presence of counterion condensation with ions of variable size and polarizability
• The conformational phase diagram of neutral polymers in the presence of attractive crowders
• Ensemble Equivalence for Counterion Condensation on a Two Dimensional Charged Disc