Počet záznamů: 1
EXP6 Fluids at Extreme Conditions Modeled by Two-Yukawa Potentials
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SYSNO ASEP 0354873 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název EXP6 Fluids at Extreme Conditions Modeled by Two-Yukawa Potentials Tvůrce(i) Krejčí, J. (CZ)
Nezbeda, Ivo (UCHP-M) RID, ORCID, SAI
Melnyk, R. (UA)
Trokhymchuk, A. (UA)Zdroj.dok. Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 133, č. 9 (2010), 094503-1-8Poč.str. 8 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova fluids ; thermodynamic properties ; molecular dynamics method Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP IAA400720710 GA AV ČR - Akademie věd CEZ AV0Z40720504 - UCHP-M (2005-2011) UT WOS 000281742900015 DOI 10.1063/1.3478220 Anotace A two-Yukawa representation of the EXP6 fluids at supercritical temperatures and high pressures has been developed and examined using molecular simulations. A uniquely defined mapping of the repulsive part of the EXP6 potential curve onto the two-Yukawa potential is used. Two ranges of temperatures, one encountered in geochemical applications Tgeo range and the other at conditions of detonations Tdet range, are considered and it is shown that the local structures of both fluids are practically identical. Deviations between the EXP6 and two-Yukawa potential functions at intermediate separations lead to differences in the thermodynamic properties of the two fluids at lower temperatures of the Tgeo range; at higher temperatures and in the high Tdet temperature range both the structural and thermodynamic properties of the EXP6 and two-Yukawa fluids are practically identical. Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2011
Počet záznamů: 1