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

URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/

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

DOI del artículo: 10.1039/c9cp04404c

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 2019

Tipo de publicación: Journal Publications