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Title: | Phase diagram of flexible polymers with quenched disordered charged monomers. |
Authors: | Rodrigues, B. B. Rocha, Julio Cesar Siqueira Costa, Bismarck Vaz da |
Keywords: | Replica exchange Wang–Landau Diluted polymer Phase transitions Microcanonical analysis |
Issue Date: | 2022 |
Citation: | RODRIGUES, B. B. et al. Phase diagram of flexible polymers with quenched disordered charged monomers. Physica A, v. 604, artigo 127787, 2022. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0378437122005192>. Acesso em: 06 jul. 2023. |
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. |
URI: | http://www.repositorio.ufop.br/jspui/handle/123456789/17244 |
metadata.dc.identifier.uri2: | https://www.sciencedirect.com/science/article/pii/S0378437122005192 |
metadata.dc.identifier.doi: | https://doi.org/10.1016/j.physa.2022.127787 |
ISSN: | 0378-4371 |
Appears in Collections: | DEFIS - Artigos publicados em periódicos |
Files in This Item:
File | Description | Size | Format | |
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ARTIGO_PhaseDiagramFlexible.pdf Restricted Access | 2,54 MB | Adobe PDF | View/Open |
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