Author, as appears in the article.: Avalos JB; Lísal M; Larentzos JP; Mackie AD; Brennan JK
Department: Enginyeria Química
URV's Author/s: Bonet Avalos, José / Mackie Walker, Allan Donald
Keywords: Simulation Model Heat Fluid Chemistry
Abstract: © 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.
Thematic Areas: 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
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 14639076
Author's mail: josep.bonet@urv.cat allan.mackie@urv.cat
Author identifier: 0000-0002-7339-9564 0000-0002-1819-7820
Record's date: 2023-02-26
Papper version: info:eu-repo/semantics/submittedVersion
Papper original source: Physical Chemistry Chemical Physics. 21 (45): 24891-24911
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
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Entity: Universitat Rovira i Virgili
Journal publication year: 2019
Publication Type: Journal Publications
Repositori URV