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