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Phase diagram of flexible polymers with quenched disordered charged monomers

Author

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

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.

Suggested Citation

  • Rodrigues, B.B. & Rocha, J.C.S. & Costa, B.V., 2022. "Phase diagram of flexible polymers with quenched disordered charged monomers," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 604(C).
    • Handle: RePEc:eee:phsmap:v:604:y:2022:i:c:s0378437122005192
    DOI: 10.1016/j.physa.2022.127787
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    References listed on IDEAS

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    1. Kumar, Sanjiv & Kumar, Sanjay, 2018. "Polymer in a pore: Effect of confinement on the free energy barrier," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 499(C), pages 216-223.
    2. Farris, Alfred C.K. & Landau, David P., 2021. "Replica exchange Wang–Landau sampling of long HP model sequences," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 569(C).
    3. Ispolatov, I & Cohen, E.G.D, 2001. "On first-order phase transitions in microcanonical and canonical non-extensive systems," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 295(3), pages 475-487.
    4. Bernd A. Berg, 1992. "The Multicanonical Ensemble: A New Approach To Computer Simulations," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 3(05), pages 1083-1098.
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