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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/44555601:13440/13:43885148

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LH12020" target="_blank" >LH12020: Mesoskopické modelování interakce proteinů s povrchy</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Svazek periodika

139

Číslo periodika v rámci svazku

21

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

15

Strana od-do

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Kód UT WoS článku

000328636400033

EID výsledku v databázi Scopus

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