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

0587179 - ÚCHP 2025 RIV DE eng J - Článek v odborném periodiku
Colella, G. - Mackie, A.D. - Larentzos, J.P. - Brennan, J.K. - Lísal, Martin - Avalos, J.B.
Generalized energy-conserving dissipative particle dynamics with mass transfer: coupling between energy and mass exchange.
Journal of Non-Equilibrium Thermodynamics. Roč. 49, č. 3 (2024), s. 347-375. ISSN 0340-0204. E-ISSN 1437-4358
Grant CEP: GA ČR(CZ) GA21-27338S
Grant ostatní: Horizon 2020(XE) 945413; MCIN/AEI(ES) PID2021-122187NB-C33; ARO(US) W911NF-20-2-0227; ARO(US) W911NF-20-2-0203.
Institucionální podpora: RVO:67985858
Klíčová slova: dissipative particle dynamics * nonequilibrium thermodynamics * coupled energy-mass transfer * thermodiffusion
Obor OECD: Physical chemistry
Impakt faktor: 6.6, rok: 2022
Způsob publikování: Open access
https://www.degruyter.com/document/doi/10.1515/jnet-2023-0129/html

The complete description of energy andmaterial 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 mesoscalemodels featuring this coupling. Equilibrium and nonequilibrium 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 themost general Lagrangian method to deal with complex fluids and systems at the mesoscale, where thermal agitation is relevant.
Trvalý link: https://hdl.handle.net/11104/0354448