| Autor: |
Lísal M; Department of Molecular and Mesoscopic Modelling, The Czech Academy of Sciences, Institute of Chemical Process Fundamentals, Prague 165 01, Czech Republic.; Department of Physics, Faculty of Science, J. E. Purkyně University, Ústí nad Labem 400 96, Czech Republic., Avalos JB; Department d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Tarragona 43007 Spain., Larentzos JP; U.S. Army Combat Capabilities Development Command (DEVCOM) Army Research Laboratory, Aberdeen Proving Ground, Maryland, 21005 United States., Mackie AD; Department d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Tarragona 43007 Spain., Brennan JK; U.S. Army Combat Capabilities Development Command (DEVCOM) Army Research Laboratory, Aberdeen Proving Ground, Maryland, 21005 United States. |
| Abstrakt: |
We present the second part of a two-part paper series intended to address a gap in computational capability for coarse-grain particle modeling and simulation, namely, the simulation of phenomena in which diffusion via mass transfer is a contributing mechanism. In part 1, we presented a formulation of a dissipative particle dynamics method to simulate interparticle mass transfer, termed generalized energy-conserving dissipative particle dynamics with mass transfer (GenDPDE-M). In the GenDPDE-M method, the mass of each mesoparticle remains constant following the interparticle mass exchange. In part 2 of this series, further verification and demonstrations of the GenDPDE-M method are presented for mesoparticles with embedded binary mixtures using the ideal gas (IG) and van der Waals (vdW) equation-of-state (EoS). The targeted readership of part 2 is toward practitioners, where applications and practical considerations for implementing the GenDPDE-M method are presented and discussed, including a numerical discretisztion algorithm for the equations-of-motion. The GenDPDE-M method is verified by reproducing the particle distributions predicted by Monte Carlo simulations for the IG and vdW fluids, along with several demonstrations under both equilibrium and non-equilibrium conditions. GenDPDE-M can be generally applied to multi-component mixtures and to other fundamental EoS, such as the Lennard-Jones or Exponential-6 models, as well as to more advanced EoS models such as Statistical Associating Fluid Theory. |
