Nanostructural organization in carbon disulfideionic liquid mixtures: Molecular dynamics simulations and optical Kerr effect spectroscopy

Peng Yang, Gregory A. Voth, Dong Xiao, Larry G. Hines, Richard A. Bartsch, Edward L. Quitevis

Research output: Contribution to journalArticlepeer-review

51 Scopus citations

Abstract

In this paper, the nanostructural organization and subpicosecond intermolecular dynamics in the mixtures of CS2 and the room temperature ionic liquid (IL) 1-pentyl-3-methylimidazolium bis{(trifluoromethane)sulfonyl}amide (C5mimNTf2) were studied as a function of concentration using molecular dynamics (MD) simulations and optical heterodyne-detected Raman-induced Kerr effect spectroscopy. At low CS2 concentrations (<10 mol. CS2IL), the MD simulations indicate that the CS2 molecules are localized in the nonpolar domains. In contrast, at higher concentrations (≥10 mol. CS2IL), the MD simulations show aggregation of the CS2 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 CS2 and the IL. Comparison of the CS2-component with the OKE spectra of CS2 in alkane solvents is consistent with CS 2 mainly being localized in the nonpolar domains, even at high CS2 concentrations, and the local CS2 concentration being higher than the bulk CS2 concentration.

Original languageEnglish
Article number034502
JournalJournal of Chemical Physics
Volume135
Issue number3
DOIs
StatePublished - Jul 21 2011

Fingerprint

Dive into the research topics of 'Nanostructural organization in carbon disulfideionic liquid mixtures: Molecular dynamics simulations and optical Kerr effect spectroscopy'. Together they form a unique fingerprint.

Cite this