About: Non-Lorentz–Berthelot Lennard-Jones Mixtures: A Systematic Study

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Binární směs dvou identických Lannard-Jonesových kapalin s non-Lorentz–Berthelotovým kombinačním pravidlem byla simulována přes celý rozsah koncentrací a byl studován jeho vliv na směšovací vlastnosti. Bylo zjištěno, že největší vliv má křížový velikostní parametr a že jeho změnami lze docílit dokonce i kvalitativní změnu vlastností směsi. (cs) Binary mixtures of two identical Lennard-Jones fluids with non-Lorentz–Berthelot combining rules have been simulated over the entire concentration range at three state points in order to examine the effect of cross interactions on the mixing properties, excess volumes and enthalpies, and partial molar volumes, and on the structure. Various combinations of deviations, in both the energy and size cross parameters, from the Lorentz–Berthelot rule, have been considered and the results analyzed using a recently proposed method based on the Tikhonov regularization. It is found that the most important is the size cross parameter and that by varying the combining rules a variety of qualitatively different behavior can be produced including, e.g., a minimum in the partial molar volumes observed otherwise only in complex mixtures of associating fluids; occurrence of this minimum seems to be associated with changes in the second coordination shell as witnessed by the pair correlation function. Binary mixtures of two identical Lennard-Jones fluids with non-Lorentz–Berthelot combining rules have been simulated over the entire concentration range at three state points in order to examine the effect of cross interactions on the mixing properties, excess volumes and enthalpies, and partial molar volumes, and on the structure. Various combinations of deviations, in both the energy and size cross parameters, from the Lorentz–Berthelot rule, have been considered and the results analyzed using a recently proposed method based on the Tikhonov regularization. It is found that the most important is the size cross parameter and that by varying the combining rules a variety of qualitatively different behavior can be produced including, e.g., a minimum in the partial molar volumes observed otherwise only in complex mixtures of associating fluids; occurrence of this minimum seems to be associated with changes in the second coordination shell as witnessed by the pair correlation function. (en)
Title	Non-Lorentz–Berthelot Lennard-Jones Mixtures: A Systematic Study Non-Lorentz–Berthelot Lennard-Jones Mixtures: A Systematic Study (en) Non-Lorentz–Berthelotovy a Lennard-Jones směsy: metodická studie (cs)
skos:prefLabel	Non-Lorentz–Berthelot Lennard-Jones Mixtures: A Systematic Study Non-Lorentz–Berthelot Lennard-Jones Mixtures: A Systematic Study (en) Non-Lorentz–Berthelotovy a Lennard-Jones směsy: metodická studie (cs)
skos:notation	RIV/67985858:_____/09:00324984!RIV09-AV0-67985858
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1ET400720409), P(IAA400720802), Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	1
http://linked.open...vai/riv/dodaniDat	2009
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	329728
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/09:00324984
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	binary mixtures; lennard-jones fluids; excess mixing properties (en)
http://linked.open.../riv/klicoveSlovo	binary mixtures excess mixing properties lennard-jones fluids
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[FD120A010DEA]
http://linked.open...i/riv/nazevZdroje	Fluid Phase Equilibria
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (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 Simple and complex models of aqueous solutions: The effect of nonadditive interactions
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	277
http://linked.open...iv/tvurceVysledku	Nezbeda, Ivo Rouha, M.
http://linked.open...ain/vavai/riv/wos	000264414900007
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	0378-3812
number of pages	7 (xsd:int)

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