Počet záznamů: 1
Exponential-Six Potential Scaling for the Calculation of Tree Energies in Molecular Simulations
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SYSNO ASEP 0443532 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Exponential-Six Potential Scaling for the Calculation of Tree Energies in Molecular Simulations Tvůrce(i) Sellers, M.S. (US)
Lísal, Martin (UCHP-M) RID, ORCID, SAI
Brennan, J.K. (US)Zdroj.dok. Molecular Physics. - : Taylor & Francis - ISSN 0026-8976
Roč. 113, č. 1 (2015), s. 45-54Poč.str. 9 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova exponential-six potential ; free energy ; potential scaling Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP LH12020 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy Institucionální podpora UCHP-M - RVO:67985858 UT WOS 000346294600006 EID SCOPUS 84918792186 DOI 10.1080/00268976.2014.942405 Anotace An adjustable, scaled formof the exponential-six (exp-6) potential is presented. The potential formallows stable scaling from a fully interacting exp-6 system to a non-interacting reference system for the direct computation of free energy differences or efficient particle growth simulations, particularly for high-density systems. Additional scaling parameters were introduced to overcome known endpoint effects, whereby reducing the potential to an ideal gas state can produce singularities in simulation averages or prohibit the sampling of close particle distances. The scaled potential is validated in several ways, using Hamiltonian thermodynamic integration, by comparison to vapour–liquid and solid–liquid coexistence free energies reported in the literature, and by the application of the Gibbs–Helmholtz equation. Forms of the scaled exp-6 potential for its implementation into molecular simulations and the thermodynamic integration methods are also developed. Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2016
Počet záznamů: 1