Generalized energy-conserving dissipative particle dynamics with mass transfer: Coupling between energy and mass exchange
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.
The x-profiles of the particle temperature (left), and the number concentration (middle) and molar fraction (right) of Cl2 for the coarse-grain equimolar Ar/Cl2 binary mixture
- G. Colella, A.D. Mackie, J.P. Larentzos, J.K. Brennan, M. Lísal, J. Bonet Avalos: Generalized energy-conserving dissipative particle dynamics with mass transfer: Coupling between energy and mass exchange. J. Non-Equilib. Thermodyn. 49, 347-375, 2024. DOI