Phase diagram of flexible polymers with quenched disordered charged monomers.

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorRodrigues, B. B.-
Autor(es): dc.creatorRocha, Julio Cesar Siqueira-
Autor(es): dc.creatorCosta, Bismarck Vaz da-
Data de aceite: dc.date.accessioned2025-08-21T15:42:48Z-
Data de disponibilização: dc.date.available2025-08-21T15:42:48Z-
Data de envio: dc.date.issued2023-08-17-
Data de envio: dc.date.issued2023-08-17-
Data de envio: dc.date.issued2021-
Fonte completa do material: dc.identifierhttp://www.repositorio.ufop.br/jspui/handle/123456789/17244-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/pii/S0378437122005192-
Fonte completa do material: dc.identifierhttps://doi.org/10.1016/j.physa.2022.127787-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1022283-
Descrição: dc.descriptionRecent 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.-
Formato: dc.formatapplication/pdf-
Idioma: dc.languageen-
Direitos: dc.rightsrestrito-
Palavras-chave: dc.subjectReplica exchange Wang–Landau-
Palavras-chave: dc.subjectDiluted polymer-
Palavras-chave: dc.subjectPhase transitions-
Palavras-chave: dc.subjectMicrocanonical analysis-
Título: dc.titlePhase diagram of flexible polymers with quenched disordered charged monomers.-
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