Water-Methanol Mixtures with non-Lorentz-Berthelot Combining Rules: A Feasibility Study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F11%3A00368356" target="_blank" >RIV/67985858:_____/11:00368356 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/11:43881993
Result on the web
<a href="http://dx.doi.org/10.1016/j.molliq.2010.05.005" target="_blank" >http://dx.doi.org/10.1016/j.molliq.2010.05.005</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molliq.2010.05.005" target="_blank" >10.1016/j.molliq.2010.05.005</a>

Result language
angličtina
Original language name
Water-Methanol Mixtures with non-Lorentz-Berthelot Combining Rules: A Feasibility Study
Original language description
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 reducecomplexity 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
Czech name
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Czech description
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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
<a href="/en/project/IAA400720710" target="_blank" >IAA400720710: Determination of the phase and state behaviour of fluids and fluid mixtures for processes at superambient conditions: molecular-based theory and experiment</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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