We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Generalized energy-conserving dissipative particle dynamics with mass transfer: coupling between energy and mass exchange.
- Authors
Colella, Giuseppe; Mackie, Allan D.; Larentzos, James P.; Brennan, John K.; Lísal, Martin; Bonet 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.
- Subjects
MASS transfer; THERMOPHORESIS; FLUCTUATION-dissipation relationships (Physics); PARTICLE dynamics; COMPLEX fluids; NONEQUILIBRIUM thermodynamics
- Publication
Journal of Non-Equilibrium Thermodynamics, 2024, Vol 49, Issue 3, p347
- ISSN
0340-0204
- Publication type
Article
- DOI
10.1515/jnet-2023-0129