About: Vapor-Liquid Equilibria from the Triple Point Up to the Critical Point for the New Generation of TIP4P-like Models: TIP4P/Ew, TIP4P/2005, and TIP4P/Ice

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About: Vapor-Liquid Equilibria from the Triple Point Up to the Critical Point for the New Generation of TIP4P-like Models: TIP4P/Ew, TIP4P/2005, and TIP4P/Ice Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Za použití Gibbs-Duhemovy simulace byla určena rovnováha kapalina-pára tří nedávno navržených modelů vody v rozmezí od trojného do kritického bodu. Všechny tři modely dávají správně rozsah existence kaplan fúze a ačkoliv TIP4P/2005 model nevystihuje přesně rovnováhu, zdá se být v současnosti nejlepší ze všech modelů efektivních potenciálů vody. (cs) The vapor-liquid equilibria of three recently proposed water models have been computed using Gibbs-Duhem simulations. These models are TIP4P/Ew, TIP4P/2005, and TIP4P/ice and can be considered as modified versions of the TIP4P model. Recently, the melting point for each of these models has been computed, making it possible for the first time to compute the complete vapor-liquid equilibria curve from the triple point to the critical point. In particular, TIP4P/2005 provides a critical temperature just 7 K below the experimental result as well as an extraordinarily good description of the liquid densities from the triple point to the critical point. All TIP4P-like models present a ratio of the triple point temperature to the critical point temperature of about 0.39. As is the case for any effective potential neglecting many body forces, TIP4P/2005 fails in describing simultaneously the vapor and the liquid phases of water. The vapor-liquid equilibria of three recently proposed water models have been computed using Gibbs-Duhem simulations. These models are TIP4P/Ew, TIP4P/2005, and TIP4P/ice and can be considered as modified versions of the TIP4P model. Recently, the melting point for each of these models has been computed, making it possible for the first time to compute the complete vapor-liquid equilibria curve from the triple point to the critical point. In particular, TIP4P/2005 provides a critical temperature just 7 K below the experimental result as well as an extraordinarily good description of the liquid densities from the triple point to the critical point. All TIP4P-like models present a ratio of the triple point temperature to the critical point temperature of about 0.39. As is the case for any effective potential neglecting many body forces, TIP4P/2005 fails in describing simultaneously the vapor and the liquid phases of water. (en)
Title	Vapor-Liquid Equilibria from the Triple Point Up to the Critical Point for the New Generation of TIP4P-like Models: TIP4P/Ew, TIP4P/2005, and TIP4P/Ice Rovnováha kapalina-pára od trojného do kritického bodu nové třídy TIP4P modelu: TIP4P/Ew, TIP4P/2005 a TIP4P/Ice (cs) Vapor-Liquid Equilibria from the Triple Point Up to the Critical Point for the New Generation of TIP4P-like Models: TIP4P/Ew, TIP4P/2005, and TIP4P/Ice (en)
skos:prefLabel	Vapor-Liquid Equilibria from the Triple Point Up to the Critical Point for the New Generation of TIP4P-like Models: TIP4P/Ew, TIP4P/2005, and TIP4P/Ice Rovnováha kapalina-pára od trojného do kritického bodu nové třídy TIP4P modelu: TIP4P/Ew, TIP4P/2005 a TIP4P/Ice (cs) Vapor-Liquid Equilibria from the Triple Point Up to the Critical Point for the New Generation of TIP4P-like Models: TIP4P/Ew, TIP4P/2005, and TIP4P/Ice (en)
skos:notation	RIV/67985858:_____/06:00055181!RIV07-AV0-67985858
http://linked.open.../vavai/riv/strany	034503;034509
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1ET400720409), Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	3
http://linked.open...vai/riv/dodaniDat	2007
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	505720
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/06:00055181
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	VLE; modeling; water (en)
http://linked.open.../riv/klicoveSlovo	modeling water VLE
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[40ABCA1122F6]
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	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Applicationof advanced simulation methods for studying the structure, physico-chemical properties, and preparationof composites and nanomaterials
http://linked.open...UplatneniVysledku	2006
http://linked.open...v/svazekPeriodika	125
http://linked.open...iv/tvurceVysledku	Nezbeda, Ivo Abascal, J. L. F. Vega, C.
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	7 (xsd:int)

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