Conjunts de dades de producció científicaEnginyeria Química

Mesoscale Modelling: Simulating Pluronic L64 with Dissipative Particle Dynamics

  • Datos identificativos

    Identificador:  PC:4561
    Handle: https://hdl.handle.net/20.500.11797/PC4561
    Autores:  Demirbek, Merve Gözdenur; Saluena, Clara; Mackie, Allan D.
    Resumen:
    This dataset includes a research poster and its poster abstract. The set of documents was first presented at The 28th Thermodynamics Conference (Delft, the Netherlands) poster presentation on the 4-6th of September 2024. Poster title: "Mesoscale Modelling: Simulating Pluronic L64 with Dissipative Particle Dynamics". Our research aims to evaluate the effectiveness of Dissipative Particle Dynamics (DPD) simulations in modeling Pluronic–water systems. Building on previous studies that used literature-based parameters to simulate other Pluronic block copolymers, this work applies the same parameters to simulate Pluronic L64 at new concentrations. The results show strong agreement with experimental data, demonstrating the transferability and reliability of these mesoscale modeling parameters. This contributes to the development of efficient computational approaches for studying self-assembly in polymer–water systems.

  • Otros:

    Tipo de documento: info:eu-repo/semantics/other
    DOI: 10.34810/data1660
    Publicaciones relacionadas: Manuscript in preparation
    Departamento: Enginyeria Química
    Autor: Demirbek, Merve Gözdenur; Saluena, Clara; Mackie, Allan D.
    Fecha alta repositorio: 2024-08-25
    Acción del progama de financiación: 2021PMF-PIPF-23
    Año de publicación de la dataset: 2025
    Materia: Chemistry; Engineering; Other
    Identificador del investigador: 0000-0001-6500-4465; 0000-0001-7595-8588; 0000-0002-1819-7820
    Idioma: en
    Publicado por (editorial): Universitat Rovira i Virgili (URV)
    Derechos de acceso: info:eu-repo/semantics/openAccess
    Resumen: This dataset includes a research poster and its poster abstract. The set of documents was first presented at The 28th Thermodynamics Conference (Delft, the Netherlands) poster presentation on the 4-6th of September 2024. Poster title: "Mesoscale Modelling: Simulating Pluronic L64 with Dissipative Particle Dynamics". Our research aims to evaluate the effectiveness of Dissipative Particle Dynamics (DPD) simulations in modeling Pluronic–water systems. Building on previous studies that used literature-based parameters to simulate other Pluronic block copolymers, this work applies the same parameters to simulate Pluronic L64 at new concentrations. The results show strong agreement with experimental data, demonstrating the transferability and reliability of these mesoscale modeling parameters. This contributes to the development of efficient computational approaches for studying self-assembly in polymer–water systems.

  • Palabras clave:

    computational chemistry; Poster; Molecular Dynamics
    Chemistry; Engineering; Other

  • Documentos:

    DocumentPrincipal_txt

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