Articles producció científica> Enginyeria Química

Generalized energy-conserving dissipative particle dynamics with mass transfer: coupling between energy and mass exchange

  • Identification data

    Identifier: imarina:9369670
    Authors:
    Colella, GiuseppeMackie, Allan DLarentzos, James PBrennan, John KLisal, MartinBonet Avalos, Josep
    Abstract:
    The complete description of energy and material transport within the Generalized energy-conserving dissipative particle dynamics with mass transfer (GenDPDE-M) methodology is presented. In particular, the dynamic coupling between mass and energy is incorporated into the GenDPDE-M, which was previously introduced with dynamically decoupled fluxes (J. Bonet Avalos et al., J. Chem. Theory Comput., 18 (12): 7639-7652, 2022). From a theoretical perspective, we have derived the appropriate Fluctuation-Dissipation theorems along with Onsager's reciprocal relations, suitable for mesoscale models featuring this coupling. Equilibrium and non-equilibrium simulations are performed to demonstrate the internal thermodynamic consistency of the method, as well as the ability to capture the Ludwig-Soret effect, and tune its strength through the mesoscopic parameters. In view of the completeness of the presented approach, GenDPDE-M is the most general Lagrangian method to deal with complex fluids and systems at the mesoscale, where thermal agitation is relevant.
  • Others:

    Author, as appears in the article.: Colella, Giuseppe; Mackie, Allan D; Larentzos, James P; Brennan, John K; Lisal, Martin; Bonet Avalos, Josep
    Department: Enginyeria Química
    URV's Author/s: Bonet Avalos, José / COLELLA, GIUSEPPE / Mackie Walker, Allan Donald
    Keywords: Coupled energy-mass transfer Dissipative particle dynamics Equation-of-state Fluid High-temperature Mixture Nonequilibrium thermodynamics Simulation Thermodiffusio Thermodiffusion
    Abstract: The complete description of energy and material transport within the Generalized energy-conserving dissipative particle dynamics with mass transfer (GenDPDE-M) methodology is presented. In particular, the dynamic coupling between mass and energy is incorporated into the GenDPDE-M, which was previously introduced with dynamically decoupled fluxes (J. Bonet Avalos et al., J. Chem. Theory Comput., 18 (12): 7639-7652, 2022). From a theoretical perspective, we have derived the appropriate Fluctuation-Dissipation theorems along with Onsager's reciprocal relations, suitable for mesoscale models featuring this coupling. Equilibrium and non-equilibrium simulations are performed to demonstrate the internal thermodynamic consistency of the method, as well as the ability to capture the Ludwig-Soret effect, and tune its strength through the mesoscopic parameters. In view of the completeness of the presented approach, GenDPDE-M is the most general Lagrangian method to deal with complex fluids and systems at the mesoscale, where thermal agitation is relevant.
    Thematic Areas: Chemistry (all) Chemistry (miscellaneous) General chemistry General physics and astronomy Mechanics Physics and astronomy (all) Physics and astronomy (miscellaneous) Thermodynamics
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Author's mail: josep.bonet@urv.cat allan.mackie@urv.cat giuseppe.colella@urv.cat giuseppe.colella@urv.cat
    Author identifier: 0000-0002-7339-9564 0000-0002-1819-7820 0000-0002-6743-161X 0000-0002-6743-161X
    Record's date: 2024-10-12
    Papper version: info:eu-repo/semantics/publishedVersion
    Link to the original source: https://www.degruyter.com/document/doi/10.1515/jnet-2023-0129/html
    Papper original source: Journal Of Non-Equilibrium Thermodynamics. 49 (3): 347-375
    APA: Colella, Giuseppe; Mackie, Allan D; Larentzos, James P; Brennan, John K; Lisal, Martin; Bonet Avalos, Josep (2024). Generalized energy-conserving dissipative particle dynamics with mass transfer: coupling between energy and mass exchange. Journal Of Non-Equilibrium Thermodynamics, 49(3), 347-375. DOI: 10.1515/jnet-2023-0129
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Article's DOI: 10.1515/jnet-2023-0129
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2024
    Publication Type: Journal Publications
  • Keywords:

    Chemistry (Miscellaneous),Mechanics,Physics and Astronomy (Miscellaneous),Thermodynamics
    Coupled energy-mass transfer
    Dissipative particle dynamics
    Equation-of-state
    Fluid
    High-temperature
    Mixture
    Nonequilibrium thermodynamics
    Simulation
    Thermodiffusio
    Thermodiffusion
    Chemistry (all)
    Chemistry (miscellaneous)
    General chemistry
    General physics and astronomy
    Mechanics
    Physics and astronomy (all)
    Physics and astronomy (miscellaneous)
    Thermodynamics
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