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Nanostructural organization in carbon disulfide/ionic liquid mixtures: Molecular dynamics simulations and optical Kerr effect spectroscopy
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10.1063/1.3601752
/content/aip/journal/jcp/135/3/10.1063/1.3601752
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/3/10.1063/1.3601752

Figures

Image of FIG. 1.
FIG. 1.

The structures of [C5mim]+, [NTf2], and CS2. The blue balls represent nitrogen atoms, the cyan balls represent carbon atoms, and the white balls represent hydrogen atoms. The yellow balls represent sulfur atoms, the red balls represent oxygen atoms, and the green balls represent fluorine atoms. Major group and atom-type definitions are also shown. See text for further details.

Image of FIG. 2.
FIG. 2.

Radial distributions functions from MD simulation for the three main interactions in (a) 5 mol.%; (b) 10 mol.%; and (c) 20 mol.% CS2/[C5mim][NTf2]. CM-headgroup – carbon atom in CS2 and the cation headgroup; CM-CT – carbon atom in CS2 and the CH3 terminal group on the C5-chain; CM-NP – carbon atom on CS2 and the nitrogen atom on [NTf2].

Image of FIG. 3.
FIG. 3.

The MD snapshots of the nanostructural organization of the CS2-tail aggregation region for (a) 5 mol.% CS2/[C5mim][NTf2]; (b) 10 mol.% CS2/[C5mim][NTf2]; and (c) 20 mol.% CS2/[C5mim][NTf2]. (Only the CS2 molecules and the C5-chains are shown for clarity.)

Image of FIG. 4.
FIG. 4.

Radial distribution functions from MD simulation between a carbon atom on a CS2 molecule and a carbon atom on a different CS2 (CM-CM interaction) for 5, 10, and 20 mol.% CS2/[C5mim][NTf2].

Image of FIG. 5.
FIG. 5.

Radial distribution functions from MD simulation corresponding to cation headgroup-anion (headgroup-NP) and tail-tail interactions in the CS2/[C5mim][NTf2] mixture system.

Image of FIG. 6.
FIG. 6.

Coordination numbers obtained from integration of the MD radial distribution functions versus the mole fraction of CS2 in [C5mim][NTf2]. Headgroup-NP – cation headgroup and the nitrogen atom on [NTf2]; CM-CT – carbon atom in CS2 and CH3 terminal group on the C5-chain; CT-CT – CH3 terminal group on the C5-chain and CH3 terminal group on another C5-chain (tail-tail).

Image of FIG. 7.
FIG. 7.

OHD-RIKES signals in the 0–2 ps time range for mixtures of CS2 in [C5mim][NTf2] for different CS2 mole fractions. Signals normalized at the coherent spike.

Image of FIG. 8.
FIG. 8.

OHD-RIKES decays in the 0–10 ps time range for mixtures of CS2 in [C5mim][NTf2] for different CS2 mole fractions. The decays have been offset for clarity. Solid curves are fits of an empirical decay function (Eq. (2)) to the data. Dashed curves are the slow (ps and longer) contributions to the empirical decay function. See Table II for fit parameters.

Image of FIG. 9.
FIG. 9.

Reduced spectral densities of neat CS2 and [C5mim][NTf2] with component bands from multicomponent line shape analysis. The red curves are fits of the main band to a 3-component model. See Ref. 65 for fit parameters.

Image of FIG. 10.
FIG. 10.

Reduced spectral densities of 10, 15, 20, and 25 mol.% CS2/[C5mim][NTf2] mixtures with fits of the additivity model (Eq. (8)): blue curve — CS2 contribution; red curve — IL contribution. The component bands used in the fit of the CS2 contribution are also shown: dashed curve — Bucaro-Litovitz line shape function; dashed-dotted curve — antisymmetrized Gaussian line shape function. See Table III for spectral parameters and Ref. 65 for fit parameters.

Image of FIG. 11.
FIG. 11.

Plot of the relative amplitude of the (ω) contribution to the RSD of CS2/[C5mim][NTf2] mixtures versus mole fraction of CS2. See Table III for amplitude values.

Image of FIG. 12.
FIG. 12.

Comparison of the height-normalized contributions to CS2/[C5mim][NTf2] mixtures obtained from fits of reduced spectral densities in Figures 9 and 10. (a) (ω) contribution and (b) I IL(ω) contribution.

Tables

Generic image for table
Table I.

Sizes for different simulated CS2/IL systems.

Generic image for table
Table II.

OHD-RIKES decay parameters.a

Generic image for table
Table III.

Spectral parameters for (ω) for CS2/[C5mim][NTf2] mixtures.a,b

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/content/aip/journal/jcp/135/3/10.1063/1.3601752
2011-07-18
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nanostructural organization in carbon disulfide/ionic liquid mixtures: Molecular dynamics simulations and optical Kerr effect spectroscopy
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/3/10.1063/1.3601752
10.1063/1.3601752
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