About: An Examination of the Five-Site Potential (TIP5P) for Water.

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About: An Examination of the Five-Site Potential (TIP5P) for Water. Goto Sponge NotDistinct Permalink

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	Parameterization of the five-site model (TIP5P) for water has been examined by several computer simulation methods accounting properly for long-range forces. The structural and thermodynamic properties at a pressure of 1 atm over the temperature range (-25 C, +75 C) and the vaporůliquid coexistence have been determined. It is shown that the simple spherical cutoff method used in the original simulations to find optimized parameters of this five-site model yields results that differ from those obtaine ed by both the Ewald summation and reaction field methods. Consequently, the pivot property to which the parameters were adjusted, the location of the density maximum at 1 atm, does not agree with experimental values. The equilibrium properties then show only a fair agreement with experimental data and are uniformly inferior to those of the four-site TIP4P water over the entire coexistence range. Parameterization of the five-site model (TIP5P) for water has been examined by several computer simulation methods accounting properly for long-range forces. The structural and thermodynamic properties at a pressure of 1 atm over the temperature range (-25 C, +75 C) and the vaporůliquid coexistence have been determined. It is shown that the simple spherical cutoff method used in the original simulations to find optimized parameters of this five-site model yields results that differ from those obtaine ed by both the Ewald summation and reaction field methods. Consequently, the pivot property to which the parameters were adjusted, the location of the density maximum at 1 atm, does not agree with experimental values. The equilibrium properties then show only a fair agreement with experimental data and are uniformly inferior to those of the four-site TIP4P water over the entire coexistence range. (en)
Title	An Examination of the Five-Site Potential (TIP5P) for Water. An Examination of the Five-Site Potential (TIP5P) for Water. (en)
skos:prefLabel	An Examination of the Five-Site Potential (TIP5P) for Water. An Examination of the Five-Site Potential (TIP5P) for Water. (en)
skos:notation	RIV/67985858:_____/02:27020247!RIV/2003/AV0/A27003/N
http://linked.open.../vavai/riv/strany	8892;8897
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/02/0805), P(IAA4072908), Z(AV0Z4072921)
http://linked.open...iv/cisloPeriodika	9
http://linked.open...vai/riv/dodaniDat	2003
http://linked.open...aciTvurceVysledku	Nezbeda, Ivo Kolafa, Jiří Lísal, Martin
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	637976
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/02:27020247
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	thermodynamics; water; modelling (en)
http://linked.open.../riv/klicoveSlovo	modelling thermodynamics water
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[48B549CF252E]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	Molecular Modeling of Supercritical Carbon Dioxide-Surfactant-Solute Systems From simple models to a molecular theory of real associated fluids. theory and applications
http://linked.open...UplatneniVysledku	2002
http://linked.open...v/svazekPeriodika	117
http://linked.open...iv/tvurceVysledku	Kolafa, Jiří Lísal, Martin Nezbeda, Ivo
http://linked.open...n/vavai/riv/zamer	Theoretical fundamentals of chemical processes: equilibrium and dynamic behavior of multiphase reacting systems
issn	0021-9606
number of pages	6 (xsd:int)

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