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Partial Molar Volume of Methanol in Water: Effect of Polarizability
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SYSNO ASEP 0324985 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Partial Molar Volume of Methanol in Water: Effect of Polarizability Title Parciální molární objem metanolu ve vodě: Vliv polarizovatelnosti Author(s) Moučka, F. (CZ)
Nezbeda, Ivo (UCHP-M) RID, ORCID, SAISource Title Collection of Czechoslovak Chemical Communications. - : Ústav organické chemie a biochemie AV ČR, v. v. i. - ISSN 0010-0765
Roč. 74, č. 4 (2009), s. 559-563Number of pages 5 s. Language eng - English Country CZ - Czech Republic Keywords water–methanol mixtures ; partial molar volume ; polarizability Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA400720802 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40720504 - UCHP-M (2005-2011) UT WOS 000265421400004 DOI 10.1135/cccc2008202 Annotation 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. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2009
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