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Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 1: Theoretical Foundation and Algorithm
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SYSNO ASEP 0564940 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 1: Theoretical Foundation and Algorithm Tvůrce(i) Avalos, J.B. (ES)
Lísal, Martin (UCHP-M) RID, ORCID, SAI
Larentzos, J.P. (US)
Mackie, A.D. (ES)
Brennan, J.K. (US)Zdroj.dok. Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 18, č. 12 (2022), s. 7639-7652Poč.str. 14 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova equation-of-state ; high-temperature ; fluid Obor OECD Physical chemistry CEP GA21-27338S GA ČR - Grantová agentura ČR Způsob publikování Open access s časovým embargem (14.12.2023) Institucionální podpora UCHP-M - RVO:67985858 UT WOS 000880031400001 EID SCOPUS 85141606186 DOI 10.1021/acs.jctc.2c00452 Anotace 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. Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2023 Elektronická adresa https://hdl.handle.net/11104/0336520
Počet záznamů: 1