Polarizable continuum model study on the solvent effect of polymer matrix in poly(ethylene oxide)-based solid electrolyte

The Journal of Physical Chemistry. a
Andrzej Eilmes, Piotr Kubisiak

Abstract

The Polarizable Continuum Model has been used to study the effect of polymer matrix on Li (+) and Mg (2+) complexation in poly(ethylene oxide)-based solid electrolyte. Structures of complexes, stabilization energies, and vibrational frequencies are compared with corresponding vacuum values. The solvent effect of the polymer decreases with increasing cation coordination number. Optimized complex geometries do not differ significantly compared to vacuum calculations. Calculated shifts in vibrational frequencies depend on the complex structure; for hexacoordinated ion most frequencies are slightly red-shifted. The most important effect is the decrease of differences between relative stabilities of different structures in the solvent.

References

Jan 6, 2006·The Journal of Physical Chemistry. a·Nilesh R Dhumal, Shridhar P Gejji
Jul 21, 2006·The Journal of Physical Chemistry. a·Trupta V KaulgudShridhar P Gejji
Mar 16, 2007·Physical Chemistry Chemical Physics : PCCP·Patrik Johansson

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Citations

Apr 10, 2012·The Journal of Physical Chemistry. a·Agnieszka ZawadaWojciech Bartkowiak
Sep 27, 2013·The Journal of Physical Chemistry. B·Andrzej Eilmes, Piotr Kubisiak
Dec 21, 2011·Physical Review Letters·Issei NakamuraZhen-Gang Wang
Nov 15, 2011·The Journal of Physical Chemistry. B·Andrzej Eilmes, Piotr Kubisiak

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