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EXP6 Fluids at Extreme Conditions Modeled by Two-Yukawa Potentials
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SYSNO ASEP 0354873 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title EXP6 Fluids at Extreme Conditions Modeled by Two-Yukawa Potentials Author(s) Krejčí, J. (CZ)
Nezbeda, Ivo (UCHP-M) RID, ORCID, SAI
Melnyk, R. (UA)
Trokhymchuk, A. (UA)Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 133, č. 9 (2010), 094503-1-8Number of pages 8 s. Language eng - English Country US - United States Keywords fluids ; thermodynamic properties ; molecular dynamics method Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA400720710 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40720504 - UCHP-M (2005-2011) UT WOS 000281742900015 DOI 10.1063/1.3478220 Annotation 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. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2011
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