Repositori institucional URV
| URV's Author/s: | Bonet Avalos, José / COLELLA, GIUSEPPE / Mackie Walker, Allan Donald |
| Author, as appears in the article.: | Colella, Giuseppe; Mackie, Allan D; Larentzos, James P; Brennan, John K; Lisal, Martin; Bonet Avalos, Josep |
| 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 |
| Journal publication year: | 2024 |
| Publication Type: | Journal Publications |
| 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 |
| Papper original source: | Journal Of Non-Equilibrium Thermodynamics. 49 (3): 347-375 |
| 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. |
| Article's DOI: | 10.1515/jnet-2023-0129 |
| Link to the original source: | https://www.degruyter.com/document/doi/10.1515/jnet-2023-0129/html |
| Papper version: | info:eu-repo/semantics/publishedVersion |
| licence for use: | https://creativecommons.org/licenses/by/3.0/es/ |
| Department: | Enginyeria Química |
| Licence document URL: | https://repositori.urv.cat/ca/proteccio-de-dades/ |
| Thematic Areas: | Chemistry (all) Chemistry (miscellaneous) General chemistry General physics and astronomy Mechanics Physics and astronomy (all) Physics and astronomy (miscellaneous) Thermodynamics |
| Keywords: | Coupled energy-mass transfer Dissipative particle dynamics Equation-of-state Fluid High-temperature Mixture Nonequilibrium thermodynamics Simulation Thermodiffusio Thermodiffusion |
| Entity: | Universitat Rovira i Virgili |
| Record's date: | 2024-10-12 |
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