About: Water-Methanol Mixtures with non-Lorentz-Berthelot Combining Rules: A Feasibility Study

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	To examine a possibility to predict qualitatively correctly the properties of water-alcohol mixtures using pure fluid non-polarizable interaction potential models, a family of non-Lorentz-Berthelot combing rules was used in simulations on the water-methanol mixtures defined by the standard TIP4P (water) and OPLS (methanol) interaction models. A certain strategy to locate the region of the cross parameters yielding, potentially, a minimum in the partial molar volume of methanol has been adopted to reduce complexity of the problem and CPU time. It is found that a small deviation from the Lorentz rule along with a larger change in the Berthelot cross energy gives rise to a concavity of the excess volume at low methanol concentrations and hence to a minimum in the partial molar volume which is otherwise missing if the Lorentz-Berthelot rules are used. Nonetheless, it does not seem that non-Lorentz-Berthelot rules alone will be able to bring the results to a full quantitative agreement with experiment. To examine a possibility to predict qualitatively correctly the properties of water-alcohol mixtures using pure fluid non-polarizable interaction potential models, a family of non-Lorentz-Berthelot combing rules was used in simulations on the water-methanol mixtures defined by the standard TIP4P (water) and OPLS (methanol) interaction models. A certain strategy to locate the region of the cross parameters yielding, potentially, a minimum in the partial molar volume of methanol has been adopted to reduce complexity of the problem and CPU time. It is found that a small deviation from the Lorentz rule along with a larger change in the Berthelot cross energy gives rise to a concavity of the excess volume at low methanol concentrations and hence to a minimum in the partial molar volume which is otherwise missing if the Lorentz-Berthelot rules are used. Nonetheless, it does not seem that non-Lorentz-Berthelot rules alone will be able to bring the results to a full quantitative agreement with experiment. (en)
Title	Water-Methanol Mixtures with non-Lorentz-Berthelot Combining Rules: A Feasibility Study Water-Methanol Mixtures with non-Lorentz-Berthelot Combining Rules: A Feasibility Study (en)
skos:prefLabel	Water-Methanol Mixtures with non-Lorentz-Berthelot Combining Rules: A Feasibility Study Water-Methanol Mixtures with non-Lorentz-Berthelot Combining Rules: A Feasibility Study (en)
skos:notation	RIV/67985858:_____/11:00368356!RIV12-AV0-67985858
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA400720710), Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	1 Sp.I:Sl
http://linked.open...vai/riv/dodaniDat	2012
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	241547
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/11:00368356
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	water-alcohol mixtures; non-Lorentz-Berthelot rules; excess mixing properties (en)
http://linked.open.../riv/klicoveSlovo	excess mixing properties non-Lorentz-Berthelot rules water-alcohol mixtures
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[DBF6C8D2B557]
http://linked.open...i/riv/nazevZdroje	Journal of Molecular Liquids
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	Determination of the phase and state behaviour of fluids and fluid mixtures for processes at superambient conditions: molecular-based theory and experiment
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	159
http://linked.open...iv/tvurceVysledku	Nezbeda, Ivo Moučka, F.
http://linked.open...ain/vavai/riv/wos	000288723700009
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	5 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.molliq.2010.05.005

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