MOLECULAR DYNAMICS SIMULATIONS OF AQUEOUS SOLUTIONS OF IONIC LIQUIDS

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F10%3A00023550" target="_blank" >RIV/60461373:22340/10:00023550 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
MOLECULAR DYNAMICS SIMULATIONS OF AQUEOUS SOLUTIONS OF IONIC LIQUIDS
Original language description
We performed a molecular dynamics study of aqueous solutions of ionic liquids 1-butyl- 3-methylimidazolium chloride ([BMIM]Cl) and 1-octyl-3-methylimidazolium chloride ([OMIM]Cl) in order to elucidate the anomalous dependence of the surface tension on con- centration. We found that cations are placed preferably at the surface with alkyl chains pointing towards vacuum. Anions compensate the surplus of a positive charge on the sur- face by forming a layer below the cation layer. At lower concentrations the surface tension decreases with concentration. At higher concentrations the surface becomes saturated by cations and the decrease slows down. The decrease of surface tension with concentration is a consequence of the structural changes, although the experimentally observed anomalous increase at even higher concentrations was not reproduced.
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/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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