Molecular Dynamics Simulations of n-Hexane at 1-Butyl-3-Methylimidazolium bis(trifluoromethylsulfonyl) Imide Interface

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F13%3A00394742" target="_blank" >RIV/67985858:_____/13:00394742 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/13:43885020
Result on the web
<a href="http://dx.doi.org/10.1063/1.4811673" target="_blank" >http://dx.doi.org/10.1063/1.4811673</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4811673" target="_blank" >10.1063/1.4811673</a>

Result language
angličtina
Original language name
Molecular Dynamics Simulations of n-Hexane at 1-Butyl-3-Methylimidazolium bis(trifluoromethylsulfonyl) Imide Interface
Original language description
Molecular dynamics simulations of n-hexane adsorbed onto the interface of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide ([bmim][Tf2N]) are performed at three n-hexane surface densities, ranged from 0.7 to 2.3 mu mol/m(2) at 300 K. For [bmim][Tf2N] room-temperature ionic liquid, we use a non-polarizable all-atom force field with the partial atomic charges based on ab initio calculations for the isolated ion pair. The net charges of the ions are +/- 0.89e, which mimics the anion to cationcharge transfer and polarization effects. The OPLS-AA force field is employed for modeling of n-hexane. The surface tension is computed using the mechanical route and its value decreases with increase of the n-hexane surface density. The [bmim][Tf2N]/n-hexane interface is analyzed using the intrinsic method, and the structural and dynamic properties of the interfacial, sub-interfacial, and central layers are computed. We determine the surface roughness, global and intrinsic density prof
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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