Excess Properties of Aqueous Mixtures of Methanol: Simple Models Versus Experiment

0081915 - UCHP-M 20070063 RIV NL eng J - Journal Article
Vlček, Lukáš - Nezbeda, Ivo
Excess Properties of Aqueous Mixtures of Methanol: Simple Models Versus Experiment.
[Dodatkové veličiny vodných roztoků metanolu: Jednoduché modely versus experiment.]
Journal of Molecular Liquids. roč. 131-132, - (2007), s. 158-162. ISSN 0167-7322. E-ISSN 1873-3166.
[International Conference on Solution Chemistry /29./. Portorož, 21.08.2005-25.08.2005]
R&D Projects: GA AV ČR(CZ) IAA4072303; GA AV ČR(CZ) 1ET400720409
Institutional research plan: CEZ:AV0Z40720504
Keywords : aqueous mixtures * primitive models * water-alcohol mixtures
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.982, year: 2007

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.

Byly provedeny molekulární simulace směsi voda-metanol za použití primitivních modelů, zkonstruovaných z realistických modelů obou komponent. Analyza simulačních dat ukazuje, že primitivní modely dávají kvalitativně stejné výsledky jako realistické modely. Důvod pro selhání předpovědi minima parciálního molárního objemu je proto nutno hledat v defektech realistických modelů samotných.
Permanent Link: http://hdl.handle.net/11104/0145637