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Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics
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10.1063/1.3565458
/content/aip/journal/jcp/134/11/10.1063/1.3565458
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/11/10.1063/1.3565458

Figures

Image of FIG. 1.
FIG. 1.

Experimental and theoretical structure functions, qI(q)M(q), (a) and Diff(r) (b) of [bmim][PF6]. In the inset the low q portion is reported.

Image of FIG. 2.
FIG. 2.

Experimental and theoretical structure functions, qI(q)M(q), (a) and Diff(r) (b) of [hmim][PF6]. In the inset the low q portion is reported.

Image of FIG. 3.
FIG. 3.

Experimental and theoretical structure functions, qI(q)M(q), (a) and Diff(r) (b) of [omim][PF6]. In the inset the low q portion is reported.

Image of FIG. 4.
FIG. 4.

Partial structure functions for [bmim][PF6] obtained from MD simulations: (a) comparison between the total function and the intermolecular and intramolecular functions; (b) anionic and cationic contributions to the total intramolecular structure function; (c) anionic/anionic, cationic/cationic and cationic/anionic contributions to the total intermolecular structure function.

Image of FIG. 5.
FIG. 5.

Cationic intramolecular (a), cationic/cationic intermolecular (b), cationic/anionic intermolecular (c), and anionic intermolecular (d) partial structure functions for [bmim][PF6], [hmim][PF6], and [omim][PF6] obtained from MD simulations.

Image of FIG. 6.
FIG. 6.

Comparison between neutron structure functions obtained from experiment and MD simulations for [bmim] (a), 1-butyl-3-deuteriomethylimidazolium (b), 1-deuteriobuyl-3-methylimidazolium (c), and 1-deuteriobutyl-3-deuteriomethylimidazolium (d) [PF6].

Image of FIG. 7.
FIG. 7.

Comparison between neutron structure functions obtained from experiment and MD simulations for [hmim] (a), 1-hexyl-3-deuteriomethylimidazolium (b), 1-deuteriohexyl-3-methylimidazolium (c), and 1-deuteriohexyl-3-deuteriomethylimidazolium (d) [PF6].

Image of FIG. 8.
FIG. 8.

Comparison between neutron structure functions obtained from experiment and MD simulations for [omim] (a), 1-octyl-3-deuteriomethylimidazolium (b), 1-deuteriooctyl-3-methylimidazolium (c), and 1-deuteriooctyl-3-deuteriomethylimidazolium (d) [PF6].

Image of FIG. 9.
FIG. 9.

Experimental neutron structure functions of [bmim][PF6], [hmim][PF6], and [omim][PF6] (a), and their methyldeuteriated (b), alkyldeuteriated (c), and fully deuteriated (d) samples.

Image of FIG. 10.
FIG. 10.

Atom numbering scheme of 1-octyl-3-methylimidazolium cation.

Image of FIG. 11.
FIG. 11.

g P-C2(r) pair correlation function. [bmim][PF6] (black dash line); [hmim][PF6] (red line); [omim][PF6] (green line).

Image of FIG. 12.
FIG. 12.

P-C pair correlation function: g P-CM(r), (methyl) (blue line); g P-CA1(r), (alkyl) (orange line).

Image of FIG. 13.
FIG. 13.

Angular distribution function relative to α1, the dihedral angle C2–N1–CA1–CA2 for the three systems.

Image of FIG. 14.
FIG. 14.

Angular distribution functions relative to the conformational dihedral angles of the alkyl chain, from α2, N1–CA1–CA2–CA3, up to the last one α7, CA5–CA6–CA7–CA8, for [omim][PF6].

Image of FIG. 15.
FIG. 15.

Area-normalized radial distribution function g NC(term)(r) between nitrogen and the terminal carbon of the chain against r NC(term)/r NC(term-trans) (r NC(term-trans) is the value of the r NC(term) when the conformation of the alkylic chain is all-trans).

Image of FIG. 16.
FIG. 16.

Angular distribution functions relative to the conformational dihedral angles of the alkyl chain, from α3, CA1–CA2–CA3–CA4, up to the last one α7, CA5–CA6–CA7–CA8, for [omim][PF6] when dihedral angles = −180° (a), dihedral angles = −75° (b), dihedral angles = +75° (c), and dihedral angles = +180° (d).

Tables

Generic image for table
Table I.

Simulated ρ MD (g/cm3) and experimental ρ exp (g/cm3) (T = 298 K) density of [1-alkyl-3-methylimidazolium][PF6].

Generic image for table
Table II.

Integrals for [bmim][PF6], [hmim][PF6], and [omim][PF6] for g P-CM(r), and g P-CA1(r).

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/content/aip/journal/jcp/134/11/10.1063/1.3565458
2011-03-18
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/11/10.1063/1.3565458
10.1063/1.3565458
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