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Water-Methanol Mixtures with non-Lorentz-Berthelot Combining Rules: A Feasibility Study
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SYSNO ASEP 0368356 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Water-Methanol Mixtures with non-Lorentz-Berthelot Combining Rules: A Feasibility Study Author(s) Moučka, F. (CZ)
Nezbeda, Ivo (UCHP-M) RID, ORCID, SAISource Title Journal of Molecular Liquids. - : Elsevier - ISSN 0167-7322
Roč. 159, 1 Sp.I:Sl (2011), s. 47-51Number of pages 5 s. Language eng - English Country NL - Netherlands Keywords water-alcohol mixtures ; non-Lorentz-Berthelot rules ; excess mixing properties Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40720504 - UCHP-M (2005-2011) UT WOS 000288723700009 DOI 10.1016/j.molliq.2010.05.005 Annotation 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. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2012
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