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

SYSNO ASEP	0394742
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Molecular Dynamics Simulations of n-Hexane at 1-Butyl-3-Methylimidazolium bis(trifluoromethylsulfonyl) Imide Interface
Author(s)	Lísal, Martin (UCHP-M)_{RID, ORCID, SAI} Izák, Pavel (UCHP-M)_{RID, ORCID, SAI}
Source Title	Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606 Roč. 139, č. 1 (2013), 014704
Number of pages	15 s.
Language	eng - English
Country	US - United States
Keywords	temperature ionic liquids ; electric double-layer ; rutile 110 surface
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GAP106/12/0569 GA ČR - Czech Science Foundation (CSF)
	LH12020 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
Institutional support	UCHP-M - RVO:67985858
UT WOS	000321716400033
DOI	10.1063/1.4811673
Annotation	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 cation charge 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 profiles, and orientation ordering of the molecules to describe the structure of the interface. We further compute the survival probability, normal and lateral self-diffusion coefficients, and re-orientation correlation functions to elucidate the effects of n-hexane on dynamics of the cations and anions in the layers.
Workplace	Institute of Chemical Process Fundamentals
Contact	Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227
Year of Publishing	2014

Number of the records: 1