Air-liquid interfaces of imidazolium-based [TF2N?] ionic liquids: insight from molecular dynamics simulations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F12%3A43883875" target="_blank" >RIV/44555601:13440/12:43883875 - isvavai.cz</a>
Result on the web
<a href="http://home.icpf.cas.cz/lisal/www/rtils_interface.pdf" target="_blank" >http://home.icpf.cas.cz/lisal/www/rtils_interface.pdf</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/C2CP23572B" target="_blank" >10.1039/C2CP23572B</a>
Alternative languages
Result language
angličtina
Original language name
Air-liquid interfaces of imidazolium-based [TF2N?] ionic liquids: insight from molecular dynamics simulations
Original language description
We present molecular dynamics simulations of the air-liquid interface for three room temperature ionic liquids with a common anion: bis(trifluoromethylsulfonyl) imide ([TF2N]), and imidazolium-based cations that differ in the alkyl tail length: 1-butyl-3-methylimidazolium , 1-hexyl-3-methylimidazolium, and 1-octyl-3-methylimidazolium ([C8mim]). The CHARMM type force field is used with the partial charges based on quantum calculations for isolated ion pairs. The total charge on cations and anions is around 0.9e and ?0.9e, respectively, which somewhat mimics the anion to cation charge transfer and many-body effects. The surface tension at 300 K is computed using the mechanical route and its value slightly overpredicts experimental values. The air-liquidinterface is analyzed using the intrinsic method of Identification of the Truly Interfacial Molecules. Structural and dynamic properties of the interfacial, sub-interfacial and central layers are determined. To describe the structure of t
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BJ - Thermodynamics
OECD FORD branch
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Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
2012
Issue of the periodical within the volume
14
Country of publishing house
GB - UNITED KINGDOM
Number of pages
14
Pages from-to
5164-5177
UT code for WoS article
000301957900017
EID of the result in the Scopus database
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