Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 2: Applications and Demonstrations

0564941 - ÚCHP 2023 RIV US eng J - Journal Article
Lísal, Martin - Avalos, J.B. - Larentzos, J.P. - Mackie, A.D. - Brennan, J.K.
Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 2: Applications and Demonstrations.
Journal of Chemical Theory and Computation. Roč. 18, č. 12 (2022), s. 7653-7670. 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; SM(ES) PRX19/00162
Institutional support: RVO:67985858
Keywords : high-temperature * simulation * conservation
OECD category: Physical chemistry
Impact factor: 5.5, year: 2022
Method of publishing: Open access with time embargo

An extension of the generalized energy-conserving dissipative particle dynamics method (GenDPDE) that allows mass transfer between mesoparticles via a diffusion process is presented. By considering the concept of the mesoparticles as property carriers, the complexity and flexibility of the GenDPDE framework were enhanced to allow for interparticle mass transfer under isoenergetic conditions, notated here as GenDPDE-M. In the formulation, diffusion is described via the theory of mesoscale irreversible processes based on linear relationships between the fluxes and thermodynamic forces, where their fluctuations are described by Langevin-like equations. The mass exchange between mesoparticles is such that the mass of the mesoparticle remains unchanged after the transfer process and requires additional considerations regarding the coupling with other system properties such as the particle internal energy. The proof-of-concept work presented in this article is the first part of a two-part article series. In Part 1, the development of the GenDPDE-M theoretical framework and the derivation of the algorithm are presented in detail. Part 2 of this article series is targeted for practitioners, where applications, demonstrations, and practical considerations for implementing the GenDPDE-M method are presented and discussed.
Permanent Link: https://hdl.handle.net/11104/0336521