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Conformation transitions of a polyelectrolyte chain: a replica-exchange Monte-Carlo study
Peng Chi1, Baohui Li, An-Chang Shi
1The MOE Key Laboratory of Weak Light Nonlinear Photonics and School of Physics, Nankai University, 300071 Tianjin, China.
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.
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