Autor según el artículo: Malaspina, DC; Lisal, M; Larentzos, JP; Brennan, JK; Mackie, AD; Avalos, JB
Departamento: Enginyeria Química
Autor/es de la URV: Bonet Avalos, José / Mackie Walker, Allan Donald
Palabras clave: Energy-conservation
Resumen: This article addresses the debate about the correct application of Green-Kubo expressions for transport coefficients from dissipative particle dynamics simulations. We demonstrate that the Green-Kubo expressions are valid provided that (i) the dynamic model conserves the physical property, whose transport is studied, and (ii) the fluctuations satisfy detailed balance. As a result, the traditional expressions used in molecular dynamics can also be applied to dissipative particle dynamics simulations. However, taking the calculation of the shear viscosity as a paradigmatic example, a random contribution, whose strength scales as 1/δt1/2, with δt the time-step, can cause difficulties if the stress tensor is not separated into the different contributions. We compare our expression to that of Ernst and Brito (M. H. Ernst and R. Brito, Europhys. Lett., 2006, 73, 183-189), which arises from a diametrically different perspective. We demonstrate that the two expressions are completely equivalent and find exactly the same result both analytically and numerically. We show that the differences are not due to the lack of time-reversibility but instead from a pre-averaging of the random contributions. Despite the overall validity of Green-Kubo expressions, we find that the Einstein-Helfand relations (D. C. Malaspina et al. Phys. Chem. Chem. Phys., 2023, 25, 12025-12040) do not suffer from the need to decompose the stress tensor and can readily be used with a high degree of accuracy. Consequently, Einstein-Helfand relations should be seen as the preferred method to calculate transport coefficients from dissipative particle dynamics simulations.
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/
Direcció de correo del autor: allan.mackie@urv.cat josep.bonet@urv.cat
Identificador del autor: 0000-0002-1819-7820 0000-0002-7339-9564
Fecha de alta del registro: 2024-07-20
Versión del articulo depositado: info:eu-repo/semantics/publishedVersion
Enlace a la fuente original: https://pubs.rsc.org/en/Content/ArticleLanding/2023/CP/D3CP03791F
URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/
Referencia al articulo segun fuente origial: Physical Chemistry Chemical Physics. 26 (2): 1328-1339
Referencia de l'ítem segons les normes APA: Malaspina, DC; Lisal, M; Larentzos, JP; Brennan, JK; Mackie, AD; Avalos, JB (2024). Green-Kubo expressions for transport coefficients from dissipative particle dynamics simulations revisited. Physical Chemistry Chemical Physics, 26(2), 1328-1339. DOI: 10.1039/d3cp03791f
DOI del artículo: 10.1039/d3cp03791f
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2024
Tipo de publicación: Journal Publications
Repositori URV