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Excess Properties of Aqueous Mixtures of Methanol: Simple Models Versus Experiment
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SYSNO ASEP 0081915 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Excess Properties of Aqueous Mixtures of Methanol: Simple Models Versus Experiment Title Dodatkové veličiny vodných roztoků metanolu: Jednoduché modely versus experiment Author(s) Vlček, Lukáš (UCHP-M)
Nezbeda, Ivo (UCHP-M) RID, ORCID, SAISource Title Journal of Molecular Liquids. - : Elsevier - ISSN 0167-7322
roč. 131-132, - (2007), s. 158-162Number of pages 5 s. Action International Conference on Solution Chemistry /29./ Event date 21.08.2005-25.08.2005 VEvent location Portorož Country SI - Slovenia Event type WRD Language eng - English Country NL - Netherlands Keywords aqueous mixtures ; primitive models ; water-alcohol mixtures Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA4072303 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) 1ET400720409 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40720504 - UCHP-M (2005-2011) Annotation Molecular simulations on water–methanol mixtures were performed over the entire concentration range using primitive models that descend from realistic molecular models of both compounds. Since the primitive models reproduce, even semi-quantitatively, the structure of the pure compounds, the primary goal was to examine what thermodynamic features they are able to capture. Comparison of simulation data shows that the primitive and realistic models yield, qualitatively, the same behavior and that both fail to produce a minimum of the partial molar volume of methanol at low concentrations. Reasons for this failure along with details on the relation between specific intermolecular interactions and observed phenomena are discussed. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2008
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