Towards Molecular Dynamics Simulations of Chiral Room-Temperature Ionic Liquids

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F14%3A00426668" target="_blank" >RIV/67985858:_____/14:00426668 - isvavai.cz</a>
Alternative codes found
RIV/60076658:12110/14:43887111 RIV/44555601:13440/14:43885018
Result on the web
<a href="http://dx.doi.org/10.1016/j.molliq.2013.04.017" target="_blank" >http://dx.doi.org/10.1016/j.molliq.2013.04.017</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molliq.2013.04.017" target="_blank" >10.1016/j.molliq.2013.04.017</a>

Result language
angličtina
Original language name
Towards Molecular Dynamics Simulations of Chiral Room-Temperature Ionic Liquids
Original language description
We developed an all-atom non-polarizable force field for simulations 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). The force field adopts the CHARMM parameters for intramolecular and repulsion-dispersion interactions, and it employs reduced partial atomic charges of the ions which we derived by quantum-mechanical calculations. The atomic charges of a cation are first assigned by the ChelpG method to yield the integer net charge + e. The ChelpG charges of the cation are then uniformly scaled down by a factor equal to the absolute value of a charge on the bromine anion obtained by the QTAIM method for the cation-anion pair. The net charges of the ions are around +/- 0.8e, which mimics the anion to cation charge transfer and many-body effects. Molecular dynamics (MD) simulations ar
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
CI - Industrial chemistry and chemical engineering
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
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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