Articles producció científica> Enginyeria Química

Green-Kubo expressions for transport coefficients from dissipative particle dynamics simulations revisited

  • Datos identificativos

    Identificador: imarina:9333649
    Handle: http://hdl.handle.net/20.500.11797/imarina9333649
  • Autores:

    Malaspina, DC
    Lisal, M
    Larentzos, JP
    Brennan, JK
    Mackie, AD
    Avalos, JB
  • Otros:

    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: Astronomia / física Biodiversidade Biotecnología Chemistry, physical Ciência da computação Ciência de alimentos Ciências agrárias i Ciências ambientais Ciências biológicas i Ciências biológicas ii Engenharias ii Engenharias iii Engenharias iv Ensino Farmacia General medicine General physics and astronomy Geociências Interdisciplinar Matemática / probabilidade e estatística Materiais Medicina i Medicina ii Odontología Physical and theoretical chemistry Physics and astronomy (all) Physics and astronomy (miscellaneous) Physics, atomic, molecular & chemical Química
    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: 2024-01-13
    Versión del articulo depositado: info:eu-repo/semantics/publishedVersion
    Enlace a la fuente original: https://pubs.rsc.org/en/Content/ArticleLanding/2023/CP/D3CP03791F
    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
    URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/
    DOI del artículo: 10.1039/d3cp03791f
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2024
    Tipo de publicación: Journal Publications
  • Palabras clave:

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