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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F07%3A00003287" target="_blank" >RIV/44555601:13440/07:00003287 - isvavai.cz</a>
Alternative codes found
RIV/67985858:_____/07:00081915
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Excess Properties of Aqueous Mixtures of Methanol: Simple Models Versus Experiment.
Original language description
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, thestructure 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 failto 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.
Czech name
Dodatkové veliciny vodných roztoku metanolu: Jednoduché modely versus experiment.
Czech description
Byly provedeny molekulární simulace smesi voda-metanol za pouzití primitivních modelu, zkonstruovaných z realistických modelu obou komponent. Analyza simulacních dat ukazuje, ze primitivní modely dávají kvalitativne stejné výsledky jako realistické modely. Duvod pro selhání predpovedi minima parciálního molárního objemu je proto nutno hledat v defektech realistických modelu samotných.

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2007
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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