Partial molar volume of methanol in water: Effect of polarizability

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Title:Partial molar volume of methanol in water: Effect of polarizability
Creators:
Moučka, Filip
Nezbeda, Ivo
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 74, 4, pp. 559-563
Uncontrolled Keywords:Water–methanol mixtures, Polarizability, Partial molar volume

Abstract

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.

Title:Partial molar volume of methanol in water: Effect of polarizability
Creators:
Moučka, Filip
Nezbeda, Ivo
Uncontrolled Keywords:Water–methanol mixtures, Polarizability, Partial molar volume
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:74
Number:4
Page Range:pp. 559-563
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc2008202UNSPECIFIED
ID Code:4185
Item Type:Article
Deposited On:14 Apr 2009 12:50
Last Modified:14 Apr 2009 10:50

Citation

Moučka, Filip; Nezbeda, Ivo (2009) Partial molar volume of methanol in water: Effect of polarizability. Collection of Czechoslovak Chemical Communications, 74 (4). pp. 559-563. ISSN 0010-0765

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