Počet záznamů: 1
Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 2: Applications and Demonstrations
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SYSNO ASEP 0564941 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 2: Applications and Demonstrations Tvůrce(i) Lísal, Martin (UCHP-M) RID, ORCID, SAI
Avalos, J.B. (ES)
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. 7653-7670Poč.str. 18 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova high-temperature ; simulation ; conservation 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 000890184100001 EID SCOPUS 85141561907 DOI 10.1021/acs.jctc.2c00453 Anotace 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. Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2023 Elektronická adresa https://hdl.handle.net/11104/0336521
Počet záznamů: 1