About: EXP6 Fluids at Extreme Conditions Modeled by Two-Yukawa Potentials

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en)
Title	EXP6 Fluids at Extreme Conditions Modeled by Two-Yukawa Potentials EXP6 Fluids at Extreme Conditions Modeled by Two-Yukawa Potentials (en)
skos:prefLabel	EXP6 Fluids at Extreme Conditions Modeled by Two-Yukawa Potentials EXP6 Fluids at Extreme Conditions Modeled by Two-Yukawa Potentials (en)
skos:notation	RIV/67985858:_____/10:00354873!RIV11-AV0-67985858
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA400720710), Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	9
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Nezbeda, Ivo
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav chemických procesů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	258540
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/10:00354873
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	fluids; thermodynamic properties; molecular dynamics method (en)
http://linked.open.../riv/klicoveSlovo	thermodynamic properties molecular dynamics method fluids
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[9231CBAAFA7A]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Determination of the phase and state behaviour of fluids and fluid mixtures for processes at superambient conditions: molecular-based theory and experiment
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	133
http://linked.open...iv/tvurceVysledku	Melnyk, R. Nezbeda, Ivo Trokhymchuk, A. Krejčí, J.
http://linked.open...ain/vavai/riv/wos	000281742900015
http://linked.open...n/vavai/riv/zamer	Investigation of multiphase reacting systems for the design of processes important in synthesis and preparation of novel materials, in energy production and in environmental protection
issn	0021-9606
number of pages	8 (xsd:int)

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