About: From realistic to simple models of fluids. III. Primitive models of carbon dioxide, hydrogen sulphide, and acetone, and their properties.

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About: From realistic to simple models of fluids. III. Primitive models of carbon dioxide, hydrogen sulphide, and acetone, and their properties. Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Recently developed methodology to construct primitive models of associating fluids as direct descendants of complex realistic intermolecular potential functions [ L. Vlcek, I. Nezbeda. Molec. Phys., 102, 485 (2004).] is extended to polar fluids and applied to three substances of practical importance: quadrupolar carbon dioxide, and dipolar hydrogen sulphide and acetone. It is shown that the structural properties ( in terms of the site - site correlation functions) of the primitive models of polar fluids reproduce very well those of their parent realistic models but, nonetheless, they perform worse than in the case of associating fluids. A number of thermodynamic properties of the developed models obtained by computer simulations is also reported (for their later use in theoretical investigation) and discussed. Recently developed methodology to construct primitive models of associating fluids as direct descendants of complex realistic intermolecular potential functions [ L. Vlcek, I. Nezbeda. Molec. Phys., 102, 485 (2004).] is extended to polar fluids and applied to three substances of practical importance: quadrupolar carbon dioxide, and dipolar hydrogen sulphide and acetone. It is shown that the structural properties ( in terms of the site - site correlation functions) of the primitive models of polar fluids reproduce very well those of their parent realistic models but, nonetheless, they perform worse than in the case of associating fluids. A number of thermodynamic properties of the developed models obtained by computer simulations is also reported (for their later use in theoretical investigation) and discussed. (en)
Title	From realistic to simple models of fluids. III. Primitive models of carbon dioxide, hydrogen sulphide, and acetone, and their properties. From realistic to simple models of fluids. III. Primitive models of carbon dioxide, hydrogen sulphide, and acetone, and their properties. (en)
skos:prefLabel	From realistic to simple models of fluids. III. Primitive models of carbon dioxide, hydrogen sulphide, and acetone, and their properties. From realistic to simple models of fluids. III. Primitive models of carbon dioxide, hydrogen sulphide, and acetone, and their properties. (en)
skos:notation	RIV/44555601:13440/05:00004827!RIV10-MSM-13440___
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(IAA4072303), S, Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	14
http://linked.open...vai/riv/dodaniDat	2010
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	Univerzita Jana Evangelisty Purkyně v Ústí nad Labem / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	522172
http://linked.open...ai/riv/idVysledku	RIV/44555601:13440/05:00004827
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Long-range forces; molecular-model; water; simulations; methanol (en)
http://linked.open.../riv/klicoveSlovo	methanol Long-range forces simulations water molecular-model
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[7E42499EEA96]
http://linked.open...i/riv/nazevZdroje	Molecular Physics
http://linked.open...in/vavai/riv/obor	BL
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	General eyuations of state of fluids from molecular principles and their application to thermophysical properties of fluid mixtures
http://linked.open...UplatneniVysledku	2005
http://linked.open...v/svazekPeriodika	103
http://linked.open...iv/tvurceVysledku	Nezbeda, Ivo Vlček, Lukáš
http://linked.open...ain/vavai/riv/wos	000230131400006
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	0026-8976
number of pages	11 (xsd:int)
http://localhost/t...ganizacniJednotka	13440

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