Partial Molar Volume of Methanol in Water: Effect of Polarizability
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F09%3A00324985" target="_blank" >RIV/67985858:_____/09:00324985 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/09:00004860
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Partial Molar Volume of Methanol in Water: Effect of Polarizability
Original language description
The available pairwise additive intermolecular interaction models used so far in simulations in combination with common combining rules do not seem to be able to reproduce the most distinct feature of aqueous solutions of alcohols, the minimum of the partial molar volume at low alcohol concentrations. Nonetheless, this fundamental failure seems to have been paid little attention to, partly because of very high requirements for accuracy and, hence, CPU time of simulations. As an attempt to go beyond empirical combining rules and account in a more physical and yet simple way for the cross interactions, a feasibility study has been undertaken using a polarizable model of water in molecular simulations of the water?methanol mixture at ambient conditions. It turns out that the inclusion of polarizability may qualitatively change the behavior of the mixture bringing the result in agreement with experiment.
Czech name
Parciální molární objem metanolu ve vodě: Vliv polarizovatelnosti
Czech description
Dosud používané párové potenciály nejsou schopny vystihnout nejzákladnější vlastnost směsi voda-metanol, minimum parciálního molárního objemu. Jako pokus odchýlit se od obvyklých kombinačních pravidel byl uvažován polarizovatelný model vody. Ukazuje se,že zahrnutí polarizibility je schopno kvalitativně změnit chování směsi a dosáhnout shody s experimentem
Classification
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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Result continuities
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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2009
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Collection of Czechoslovak Chemical Communications
ISSN
0010-0765
e-ISSN
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Volume of the periodical
74
Issue of the periodical within the volume
4
Country of publishing house
CZ - CZECH REPUBLIC
Number of pages
5
Pages from-to
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UT code for WoS article
000265421400004
EID of the result in the Scopus database
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