Articles producció científica> Enginyeria Química

Generalised dissipative particle dynamics with energy conservation: Density- And temperature-dependent potentials

  • Datos identificativos

    Identificador: imarina:6389712
  • Autores:

    Avalos JB
    Lísal M
    Larentzos JP
    Mackie AD
    Brennan JK
  • Otros:

    Autor según el artículo: Avalos JB; Lísal M; Larentzos JP; Mackie AD; Brennan JK
    Departamento: Enginyeria Química
    Autor/es de la URV: Bonet Avalos, José / Mackie Walker, Allan Donald
    Palabras clave: Simulation Model Heat Fluid Chemistry
    Resumen: © 2019 the Owner Societies. We present a generalised, energy-conserving dissipative particle dynamics (DPDE) method appropriate for the non-isothermal simulation of particle interaction force fields that are both density- and temperature-dependent. A detailed derivation is formulated in a bottom-up manner by considering the thermodynamics of small systems with the appropriate consideration of the fluctuations. Connected to the local volume is a local density and corresponding local pressure, which is determined from an equation-of-state based force field that depends also on a particle temperature. Compared to the original DPDE method, the formulation of the generalised DPDE method requires a change in the independent variable from the particle internal energy to the particle entropy. As part of the re-formulation, the terms dressed particle entropy and the corresponding dressed particle temperature are introduced, which depict the many-body contributions in the local volume. The generalised DPDE method has similarities to the energy form of the smoothed dissipative particle dynamics method, yet fundamental differences exist, which are described in the manuscript. The basic dynamic equations are presented along with practical considerations for implementing the generalised DPDE method, including a numerical integration scheme based on the Shardlow-like splitting algorithm. Demonstrations and validation tests are performed using analytical equation-of-states for the van der Waals and Lennard-Jones fluids. Particle probability distributions are analysed, where excellent agreement with theoretical estimates is demonstrated. As further validation of the generalised DPDE method, both equilibrium and non-equilibrium simulation scenarios are considered, including adiabatic flash heating response and vapour-liquid phase separation.
    Áreas temáticas: Química Physics, atomic, molecular & chemical Physics and astronomy (miscellaneous) Physics and astronomy (all) Physical and theoretical chemistry Odontología Medicina ii Medicina i Materiais Matemática / probabilidade e estatística Interdisciplinar Geociências General physics and astronomy General medicine Farmacia Ensino Engenharias iv Engenharias iii Engenharias ii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Ciência de alimentos Ciência da computação Chemistry, physical Biotecnología Biodiversidade Astronomia / física
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 14639076
    Direcció de correo del autor: josep.bonet@urv.cat allan.mackie@urv.cat
    Identificador del autor: 0000-0002-7339-9564 0000-0002-1819-7820
    Fecha de alta del registro: 2023-02-26
    Versión del articulo depositado: info:eu-repo/semantics/submittedVersion
    Enlace a la fuente original: https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp04404c#!divAbstract
    Referencia al articulo segun fuente origial: Physical Chemistry Chemical Physics. 21 (45): 24891-24911
    Referencia de l'ítem segons les normes APA: Avalos JB; Lísal M; Larentzos JP; Mackie AD; Brennan JK (2019). Generalised dissipative particle dynamics with energy conservation: Density- And temperature-dependent potentials. Physical Chemistry Chemical Physics, 21(45), 24891-24911. DOI: 10.1039/c9cp04404c
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    DOI del artículo: 10.1039/c9cp04404c
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2019
    Tipo de publicación: Journal Publications
  • Palabras clave:

    Chemistry, Physical,Physical and Theoretical Chemistry,Physics and Astronomy (Miscellaneous),Physics, Atomic, Molecular & Chemical
    Simulation
    Model
    Heat
    Fluid
    Chemistry
    Química
    Physics, atomic, molecular & chemical
    Physics and astronomy (miscellaneous)
    Physics and astronomy (all)
    Physical and theoretical chemistry
    Odontología
    Medicina ii
    Medicina i
    Materiais
    Matemática / probabilidade e estatística
    Interdisciplinar
    Geociências
    General physics and astronomy
    General medicine
    Farmacia
    Ensino
    Engenharias iv
    Engenharias iii
    Engenharias ii
    Ciências biológicas ii
    Ciências biológicas i
    Ciências ambientais
    Ciências agrárias i
    Ciência de alimentos
    Ciência da computação
    Chemistry, physical
    Biotecnología
    Biodiversidade
    Astronomia / física
  • Documentos:

  • Cerca a google

    Search to google scholar