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Molecular dynamics simulation of polymer electrolytes based on poly(ethylene oxide) and ionic liquids. II. Dynamical properties
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10.1063/1.2798759
/content/aip/journal/jcp/127/16/10.1063/1.2798759
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/16/10.1063/1.2798759

Figures

Image of FIG. 1.
FIG. 1.

Schematic structures of the 1,3-dimethylimidazolium cation (left) and the 1-butyl-3-methylimidazolium cation (right). Black circles are nitrogen atoms and gray circles are carbon atoms. In the MD simulations, united atom models were used, in which hydrogen atoms are not explicitly considered.

Image of FIG. 2.
FIG. 2.

Velocity time correlation functions of cations and anions in (dashed lines) and (full lines) at . The inset compares for cation in the pure ionic liquid and in the polymer electrolyte.

Image of FIG. 3.
FIG. 3.

Vibrational densities of states of cations and anions in and at . Anion DOS is essentially the same in both systems.

Image of FIG. 4.
FIG. 4.

Mean square displacements of cations, anions, and oxygen atoms in at . Corresponding result for oxygen atoms in pure PEO is indicated by the arrow.

Image of FIG. 5.
FIG. 5.

The self-part of partial van Hove correlation function for and in at .

Image of FIG. 6.
FIG. 6.

Time correlation functions of dihedral angles of the butyl chain of cations in the pure ionic liquid and in the polymer electrolyte at . The inset compares for the OCCO dihedral angle of PEO chains in pure PEO and in at .

Image of FIG. 7.
FIG. 7.

Collective mean square displacements of ions in (thin line) and (bold line) at . The inset highlights the short range time of the data.

Image of FIG. 8.
FIG. 8.

Distinct part of partial van Hove correlation functions for at . Left panel: Correlation between and the carbon atom in between the nitrogen atoms of the imidazolium ring. Right panel: Correlation between oxygen atoms of PEO chains and the 3-methyl group of the cation.

Image of FIG. 9.
FIG. 9.

The self-part of the intermediate scattering function for atoms of PEO chains in (left panel) and (right panel) at . The left panel also shows the corresponding data for pure PEO at . In the right panel, the IL concentration in and the wavevector are indicated in each curve. The small circles in the right panel are the best fit to at the long time ( relaxation) regime with stretched exponential functions.

Image of FIG. 10.
FIG. 10.

Temperature dependence of at for PEO chains in (left panel). The right panel shows with the axis time normalized by the corresponding parameter after a stretched exponential fit to .

Image of FIG. 11.
FIG. 11.

Wavevector dependence of the inverse of the relaxation time for pure PEO (white circles) and (black circles) at .

Image of FIG. 12.
FIG. 12.

The dependences of (circles) and (triangles) for at (black symbols) and (white symbols).

Image of FIG. 13.
FIG. 13.

The same as in Fig. 12 but for the cations in which partial were split in atoms from the imidazolium ring (black symbols) and the 1-butyl chain (white symbols).

Tables

Generic image for table
Table I.

Diffusion coefficients and conductivities calculated for at . The unit for is and for is . The ratio between the actual and the estimate by the Nernst-Einstein equation is given as .

Generic image for table
Table II.

Temperature dependence of diffusion coefficients and conductivities calculated for . The unit for is and for is . The ratio between the actual and the estimate by the Nernst-Einstein equation is given as . The last line provides corresponding values for the pure ionic liquid at .

Generic image for table
Table III.

Temperature, wavevector, and concentration effect on the best fit and parameters of the exponential stretched function [Eq. (6)] to of . The relaxation time is calculated from the best fit parameters by using Eq. (7).

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/content/aip/journal/jcp/127/16/10.1063/1.2798759
2007-10-22
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics simulation of polymer electrolytes based on poly(ethylene oxide) and ionic liquids. II. Dynamical properties
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/16/10.1063/1.2798759
10.1063/1.2798759
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