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Molecular dynamics simulation studies of the influence of imidazolium structure on the properties of imidazolium/azide ionic liquids
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10.1063/1.4718800
/content/aip/journal/jcp/136/19/10.1063/1.4718800
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/19/10.1063/1.4718800

Figures

Image of FIG. 1.
FIG. 1.

(a) 1-butyl-2,3-dimethylimidazolium, (b) 1-butyl-3-methylimida-zolium, (c) 1-butynyl-3-methylimidazolium, and (d) azide anion.

Image of FIG. 2.
FIG. 2.

Conformational energy for the C-N-C-C torsion of the 2-butynyl side chain in bumim calculated at MP2/aug-cc-pvDz and from the developed force field (solid line). Short dashed line indicates an artificially increased dihedral barrier for bumim by about 2 kcal yielding the [bumim-mod] cation.

Image of FIG. 3.
FIG. 3.

Ionic liquid density as a function of temperature. Experimental data are taken from Ref. 17.

Image of FIG. 4.
FIG. 4.

Ion self-diffusion coefficients as a function of inverse temperature are given for cations (a) and anions (b) as obtained from MD simulations.

Image of FIG. 5.
FIG. 5.

Ionic conductivity as a function of temperature as obtained from MD simulations and experiment. Experimental data are taken from Ref. 17.

Image of FIG. 6.
FIG. 6.

Innate rotational relaxation time constants (τ) for the modified imidazolium cations along the C = C x-axis (a), in the imidazolium ring plane perpindicular to the C = C axis (b), and perpendicular to the imidazolium ring plane (c), as well as for the single azide axis (d).

Image of FIG. 7.
FIG. 7.

Anion-anion center-of-mass radial distribution functions at 333 K.

Image of FIG. 8.
FIG. 8.

Three-dimensional azide anion isosurfaces indicating regions with five times the bulk average azide nitrogen atom density around a cation. Blue isosurfaces corresponds to the position of azide around bmmim, green isosurfaces indicates the position of azide around bmim, and orange color isosurfaces represents the position of azide around bumim.

Tables

Generic image for table
Table I.

Comparison of simulated vs. experimental values for [bumim][N3] crystal parameters at 173 K.

Generic image for table
Table II.

Enthalpy of vaporization and mean ion self-diffusion coefficients for azide ionic liquids at 333 K.

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/content/aip/journal/jcp/136/19/10.1063/1.4718800
2012-05-18
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics simulation studies of the influence of imidazolium structure on the properties of imidazolium/azide ionic liquids
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/19/10.1063/1.4718800
10.1063/1.4718800
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