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

0564941 - ÚCHP 2023 RIV US eng J - Článek v odborném periodiku
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
Grant CEP: GA ČR(CZ) GA21-27338S
GRANT EU: European Commission(XE) 760907 - VIMPP
Grant ostatní: ARO(US) W911NF-20-2-0227; ARO(US) W911NF-20-2-0203; SM(ES) PRX19/00162
Institucionální podpora: RVO:67985858
Klíčová slova: high-temperature * simulation * conservation
Obor OECD: Physical chemistry
Impakt faktor: 5.5, rok: 2022
Způsob publikování: Open access s časovým embargem

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.
Trvalý link: https://hdl.handle.net/11104/0336521