Phase diagram of flexible polymers with quenched disordered charged monomers

B.B. Rodrigues, J.C.S. Rocha and B.V. Costa

Physica A: Statistical Mechanics and its Applications, 2022, vol. 604, issue C

Abstract: Recent advances in Generalized Ensemble simulations and microcanonical analysis allowed the investigation of structural transitions in polymer models over a broad range of local bending and torsion strengths. It is reasonable to argue that electrostatic interactions play a significant role in stabilizing and mediating structural transitions in polymers. We propose a bead–spring polymer model with randomly distributed charged monomers interacting via a screened Coulomb potential. By combining the Replica Exchange Wang–Landau (REWL) method with energy-dependent monomer updates, we constructed the hyperphase diagram as a function of temperature (T) and charged monomer concentration (η). The coil–globule and globular–solid transitions are second and first order for the entire concentration range. However, above a concentration threshold of η=80%, electrostatic repulsion hinders the formation of solid and liquid globules, and the interplay between enthalpic and entropic interactions leads to the formation of liquid pearl-necklace and solid helical structures. The probability distribution, P(E,T), indicates that at high η, the pearl-necklace liquid phase freezes into a stable solid helix-like structure with a free energy barrier higher than the freezing globule transition at low η.

Keywords: Replica exchange Wang–Landau; Diluted polymer; Phase diagram; Phase transitions; Microcanonical analysis; Quenched disorder (search for similar items in EconPapers)
Date: 2022
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:604:y:2022:i:c:s0378437122005192

DOI: 10.1016/j.physa.2022.127787

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