title: Nanostructural organization in carbon disulfide∕ionic liquid mixtures: molecular dynamics simulations and optical Kerr effect spectroscopy.
abstract: In this paper, the nanostructural organization and subpicosecond intermolecular dynamics in the mixtures of CS(2) and the room temperature ionic liquid (IL) 1-pentyl-3-methylimidazolium bis{(trifluoromethane)sulfonyl}amide ([C(5)mim][NTf(2)]) were studied as a function of concentration using molecular dynamics (MD) simulations and optical heterodyne-detected Raman-induced Kerr effect spectroscopy. At low CS(2) concentrations (<10 mol.% CS(2)/IL), the MD simulations indicate that the CS(2) molecules are localized in the nonpolar domains. In contrast, at higher concentrations (≥10 mol.% CS(2)/IL), the MD simulations show aggregation of the CS(2) molecules. The optical Kerr effect (OKE) spectra of the mixtures are interpreted in terms of an additivity model with the components arising from the subpicosecond dynamics of CS(2) and the IL. Comparison of the CS(2)-component with the OKE spectra of CS(2) in alkane solvents is consistent with CS(2) mainly being localized in the nonpolar domains, even at high CS(2) concentrations, and the local CS(2) concentration being higher than the bulk CS(2) concentration.
authors.affiliation: Department of Physics, University of Utah, Salt Lake City, Utah 84112, USA.
authors.forename: Peng
authors.initials: P
authors.lastname: Yang
authors.forename: Gregory A
authors.initials: GA
authors.lastname: Voth
authors.forename: Dong
authors.initials: D
authors.lastname: Xiao
authors.forename: Larry G
authors.initials: LG
authors.lastname: Hines
authors.forename: Richard A
authors.initials: RA
authors.lastname: Bartsch
authors.forename: Edward L
authors.initials: EL
authors.lastname: Quitevis
mesh_terms: D002246:Carbon Disulfide / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D049329:Nanostructures / Q000737:chemistry*; D013059:Spectrum Analysis, Raman
chemical_list: D052578:Ionic Liquids; D002246:Carbon Disulfide