Articles producció científica> Enginyeria Química

Transport coefficients from Einstein-Helfand relations using standard and energy-conserving dissipative particle dynamics methods

  • Identification data

    Identifier: imarina:9296470
  • Authors:

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

    Author, as appears in the article.: Malaspina, DC; Lisal, M; Larentzos, JP; Brennan, JK; Mackie, AD; Avalos, JB
    Department: Enginyeria Química
    URV's Author/s: Bonet Avalos, José / Mackie Walker, Allan Donald
    Keywords: Molecular-dynamics temperature statistical-mechanics irreversible-processes hard-sphere fluid conservation
    Abstract: In this article we demonstrate that contrary to general belief, the standard Einstein-Helfand (EH) formulas are valid for the evaluation of transport coefficients of systems containing dissipative and random forces provided that for these mesoscopic systems: (i) the corresponding conservation laws are satisfied, and (ii) the transition probabilities satisfy detailed balance. Dissipative particle dynamics (DPD) and energy-conserving DPD methods (DPDE), for instance, are archetypical of such mesoscopic approaches satisfying these properties. To verify this statement, we have derived a mesoscopic heat flux form for the DPDE method, suitable for the calculation of the thermal conductivity from an EH expression. We have compared EH measurements against non-equilibrium simulation values for different scenarios, including many-body potentials, and have found excellent agreement in all cases. The expressions are valid notably for systems with density- and temperature-dependent potentials, such as the recently developed generalised DPDE method (GenDPDE) [Avalos et al., Phys. Chem. Chem. Phys., 2019, 21, 24891]. We thus demonstrate that traditional EH formulas in equilibrium simulations can be widely used to obtain transport coefficients, provided that the appropriate expression for the associated flux is used.
    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/
    Author's mail: allan.mackie@urv.cat josep.bonet@urv.cat
    Author identifier: 0000-0002-1819-7820 0000-0002-7339-9564
    Record's date: 2024-07-20
    Papper version: info:eu-repo/semantics/publishedVersion
    Link to the original source: https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp04838h
    Licence document URL: http://repositori.urv.cat/ca/proteccio-de-dades/
    Papper original source: Physical Chemistry Chemical Physics. 25 (17): 12025-12040
    APA: Malaspina, DC; Lisal, M; Larentzos, JP; Brennan, JK; Mackie, AD; Avalos, JB (2023). Transport coefficients from Einstein-Helfand relations using standard and energy-conserving dissipative particle dynamics methods. Physical Chemistry Chemical Physics, 25(17), 12025-12040. DOI: 10.1039/d2cp04838h
    Article's DOI: 10.1039/d2cp04838h
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2023
    Publication Type: Journal Publications
  • Keywords:

    Chemistry, Physical,Physical and Theoretical Chemistry,Physics and Astronomy (Miscellaneous),Physics, Atomic, Molecular & Chemical
    Molecular-dynamics
    temperature
    statistical-mechanics
    irreversible-processes
    hard-sphere
    fluid
    conservation
    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
  • Documents:

  • Cerca a google

    Search to google scholar