Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 1: Theoretical Foundation and Algorithm

0564940 - ÚCHP 2023 RIV US eng J - Journal Article
Avalos, J.B. - Lísal, Martin - Larentzos, J.P. - Mackie, A.D. - Brennan, J.K.
Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 1: Theoretical Foundation and Algorithm.
Journal of Chemical Theory and Computation. Roč. 18, č. 12 (2022), s. 7639-7652. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GA21-27338S
EU Projects: European Commission(XE) 760907 - VIMPP
Grant - others:ARO(US) W911NF-20-2-0227; ARO(US) W911NF-20-2-0203
Institutional support: RVO:67985858
Keywords : equation-of-state * high-temperature * fluid
OECD category: Physical chemistry
Impact factor: 5.5, year: 2022
Method of publishing: Open access with time embargo

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.
Permanent Link: https://hdl.handle.net/11104/0336520