About: Partial Molar Volume of Methanol in Water: Effect of Polarizability.

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The available pairwise additive intermolecular interaction models used so far in simulations in combination with common combining rules do not seem to be able to reproduce the most distinct feature of aqueous solutions of alcohols, the minimum of the partial molar volume at low alcohol concentrations. Nonetheless, this fundamental failure seems to have been paid little attention to, partly because of very high requirements for accuracy and, hence, CPU time of simulations. As an attempt to go beyond empirical combining rules and account in a more physical and yet simple way for the cross interactions, a feasibility study has been undertaken using a polarizable model of water in molecular simulations of the water-methanol mixture at ambient conditions. It turns out that the inclusion of polarizability may qualitatively change the behavior of the mixture bringing the result in agreement with experiment. The available pairwise additive intermolecular interaction models used so far in simulations in combination with common combining rules do not seem to be able to reproduce the most distinct feature of aqueous solutions of alcohols, the minimum of the partial molar volume at low alcohol concentrations. Nonetheless, this fundamental failure seems to have been paid little attention to, partly because of very high requirements for accuracy and, hence, CPU time of simulations. As an attempt to go beyond empirical combining rules and account in a more physical and yet simple way for the cross interactions, a feasibility study has been undertaken using a polarizable model of water in molecular simulations of the water-methanol mixture at ambient conditions. It turns out that the inclusion of polarizability may qualitatively change the behavior of the mixture bringing the result in agreement with experiment. (en)
Title	Partial Molar Volume of Methanol in Water: Effect of Polarizability. Partial Molar Volume of Methanol in Water: Effect of Polarizability. (en)
skos:prefLabel	Partial Molar Volume of Methanol in Water: Effect of Polarizability. Partial Molar Volume of Methanol in Water: Effect of Polarizability. (en)
skos:notation	RIV/44555601:13440/09:00004860!RIV10-AV0-13440___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA400720710), P(IAA400720802), Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	4
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Nezbeda, Ivo Moučka, Filip
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	332734
http://linked.open...ai/riv/idVysledku	RIV/44555601:13440/09:00004860
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Water-methanol mixtures; Polarizability; Partial molar volume (en)
http://linked.open.../riv/klicoveSlovo	Partial molar volume Water-methanol mixtures Polarizability
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[1C5F944A6487]
http://linked.open...i/riv/nazevZdroje	Collection of Czechoslovak Chemical Communication
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	Simple and complex models of aqueous solutions: The effect of nonadditive interactions 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	2009
http://linked.open...v/svazekPeriodika	74
http://linked.open...iv/tvurceVysledku	Nezbeda, Ivo Moučka, Filip
http://linked.open...ain/vavai/riv/wos	000265421400004
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	0010-0765
number of pages	5 (xsd:int)
http://localhost/t...ganizacniJednotka	13440
is http://linked.open...avai/riv/vysledek of	Partial Molar Volume of Methanol in Water: Effect of Polarizability. Partial Molar Volume of Methanol in Water: Effect of Polarizability. Partial Molar Volume of Methanol in Water: Effect of Polarizability. Partial Molar Volume of Methanol in Water: Effect of Polarizability.

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