The Liquid Surface of Chiral Ionic Liquids as Seen from Molecular Dynamics Simulations Combined with Intrinsic Analysis

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F13%3A00421906" target="_blank" >RIV/67985858:_____/13:00421906 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/13:43885148
Result on the web
<a href="http://dx.doi.org/10.1063/1.4833335" target="_blank" >http://dx.doi.org/10.1063/1.4833335</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4833335" target="_blank" >10.1063/1.4833335</a>

Result language
angličtina
Original language name
The Liquid Surface of Chiral Ionic Liquids as Seen from Molecular Dynamics Simulations Combined with Intrinsic Analysis
Original language description
We present molecular-level insight into the liquid/gas interface of two chiral room-temperature ionic liquids (RTILs) derived from 1-n-butyl-3-methylimidazolium bromide ([bmim][Br]); namely, (R)-1-butyl-3-(3-hydroxy-2-methylpropyl)imidazolium bromide (hydroxypropyl) and 1-butyl-3-[(1R)-nopyl]imidazolium bromide (nopyl). We use our currently developed force field which was validated against the experimental bulk density, heat of vaporization, and surface tension of [bmim][Br]. The force field for the RTILs adopts the Chemistry at Harvard Molecular Mechanics (CHARMM) parameters for the intramolecular and repulsion-dispersion interactions along with the reduced partial atomic charges based on ab initio calculations. The net charges of the ions are around+/- 0.8e, which mimic the anion to cation charge transfer and many-body effects. Molecular dynamics simulations in the slab geometry combined with the intrinsic interface analysis are employed to provide a detailed description of the RTIL
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/LH12020" target="_blank" >LH12020: Mesoscopic Modeling of Protein-Surface Interactions</a><br>
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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