About: Molecular-based Equation of State for TIP4P Water

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Using a theoretically justified decomposition of realistic intermolecular pair potentials into a short-range reference model and a perturbation part, one obtains the Helmholtz free energy in a form made up of several terms, each originating from a different type of interaction. Using a primitive model to estimate the properties of the short-range reference in an analytic form, this decomposition has been used to derive an equation of state of TIP4P water using the vapor-liquid equilibrium data to adjust its parameters. It is shown that the equation reproduces the thermodynamic properties of TIP4P water reasonably well including the temperature density maximum. Using a theoretically justified decomposition of realistic intermolecular pair potentials into a short-range reference model and a perturbation part, one obtains the Helmholtz free energy in a form made up of several terms, each originating from a different type of interaction. Using a primitive model to estimate the properties of the short-range reference in an analytic form, this decomposition has been used to derive an equation of state of TIP4P water using the vapor-liquid equilibrium data to adjust its parameters. It is shown that the equation reproduces the thermodynamic properties of TIP4P water reasonably well including the temperature density maximum. (en) S využitím teoreticky podloženého rozkladu realistických intermolekulárních párových potenciálů na krátkodosahový referenční model a poruchovou část lze obdržet Helmholtzovu energii ve tvaru součtu několika členů, přičemž každý má svůj původ v jiném typu interakce. S využitím primitivního modelu k odhadu vlastností krátkodosahové reference v analytickém tvaru byl tento rozklad použit k odvození stavové rovnice TIP4P vody s parametry nastavenými na rovnovážná data kapalina - pára. Je ukázáno, že rovnice reprodukuje termodynamické vlastnosti TIP4P vody s rozumnou přesností včetně maxima hustoty vzhledem k teplotě. (cs)
Title	Molecular-based Equation of State for TIP4P Water Stavová rovnice pro TIP4P vodu založená na molekulárních principech (cs) Molecular-based Equation of State for TIP4P Water (en)
skos:prefLabel	Molecular-based Equation of State for TIP4P Water Stavová rovnice pro TIP4P vodu založená na molekulárních principech (cs) Molecular-based Equation of State for TIP4P Water (en)
skos:notation	RIV/67985858:_____/07:00096160!RIV08-AV0-67985858
http://linked.open.../vavai/riv/strany	310;316
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1ET400720409), P(IAA400720710), P(IAA4072303), Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	3
http://linked.open...vai/riv/dodaniDat	2008
http://linked.open...aciTvurceVysledku	Nezbeda, Ivo Jirsák, Jan
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	434878
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/07:00096160
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	equation of state; perturbation theory; primitive models (en)
http://linked.open.../riv/klicoveSlovo	perturbation theory primitive models equation of state
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[29A5A935600A]
http://linked.open...i/riv/nazevZdroje	Journal of Molecular Liquids
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Applicationof advanced simulation methods for studying the structure, physico-chemical properties, and preparationof composites and nanomaterials Determination of the phase and state behaviour of fluids and fluid mixtures for processes at superambient conditions: molecular-based theory and experiment General eyuations of state of fluids from molecular principles and their application to thermophysical properties of fluid mixtures
http://linked.open...UplatneniVysledku	2007
http://linked.open...v/svazekPeriodika	136
http://linked.open...iv/tvurceVysledku	Nezbeda, Ivo Jirsák, Jan
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	0167-7322
number of pages	7 (xsd:int)

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