title: Conformation transitions of a polyelectrolyte chain: a replica-exchange Monte-Carlo study.
abstract: The thermodynamic behavior of a strongly charged polyelectrolyte chain immersed in a salt-free solution is studied using replica-exchange Monte-Carlo simulations. The results reveal that the chain can assume a variety of conformations, and it undergoes two phase transitions upon cooling. The first transition is identified as a continuous counterion condensation transition while the second one as a first-order coil-globule transition. In the globular state, the counterions and the charged chain segments are densely packed forming a three-dimensional Wigner crystal.
authors.affiliation: The MOE Key Laboratory of Weak Light Nonlinear Photonics and School of Physics, Nankai University, 300071 Tianjin, China.
authors.forename: Peng
authors.initials: P
authors.lastname: Chi
authors.forename: Baohui
authors.initials: B
authors.lastname: Li
authors.forename: An-Chang
authors.initials: AC
authors.lastname: Shi
mesh_terms: D004573:Electrolytes / Q000737:chemistry*; D008968:Molecular Conformation; D009010:Monte Carlo Method; D044367:Phase Transition; D011108:Polymers / Q000737:chemistry*; D013696:Temperature; D013816:Thermodynamics
chemical_list: D004573:Electrolytes; D011108:Polymers