Dielectric saturation of liquid propylene carbonate in electrical energy storage applications

The Journal of Chemical Physics
Lu YangLawrence R Pratt

Abstract

Dielectric characteristics of a molecular model of liquid propylene carbonate are evaluated for utilization in molecular scale simulation of electrochemical capacitors based on nanotube forests. The linear-response dielectric constant of the bulk liquid, and its temperature dependence, is in good agreement with experiment. Dielectric saturation is studied by simulations with static uniform electric fields as large as 4 V/nm. The observed polarization is well described by the Langevin equation with the low-field/high-field crossover parameter of 0.09 V/nm. Simulation of liquid propylene carbonate confined between charged parallel graphite electrodes yields a capacitance that depends on the electric potential difference across those thin films. An effective dielectric constant inferred from the capacitance is significantly less than the uniform liquid dielectric constant, but is consistent with the nonlinear dielectric response at the strong fields applied to the electrode film. Those saturation effects reduce the weak-field capacitance.

References

Jul 13, 2005·The Journal of Chemical Physics·J Dzubiella, J-P Hansen
Jan 21, 2006·The Journal of Chemical Physics·Yujie WuGregory A Voth
Jul 31, 2009·The Journal of Physical Chemistry. B·Katie A Maerzke, J Ilja Siepmann
Aug 7, 2009·Journal of the American Chemical Society·Lu YangLawrence R Pratt

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Citations

Mar 29, 2013·The Journal of Chemical Physics·Xinli YouSteven W Rick
Nov 14, 2012·The Journal of Chemical Physics·P ZhuK D Papadopoulos
Feb 10, 2011·The Journal of Chemical Physics·P ZhuK D Papadopoulos
Aug 22, 2015·The Journal of Physical Chemistry. B·Ayse ArslanarginSteven W Rick
Nov 26, 2015·The Journal of Physical Chemistry. B·Xinli YouLawrence R Pratt
Nov 17, 2014·The Journal of Chemical Physics·Zhenxing WangBrian B Laird
Jun 13, 2014·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Song LiT Cummings Peter
Sep 15, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Zhenxing WangBrian B Laird

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Methods Mentioned

BETA
x-ray scattering

Software Mentioned

AMBER9
AMBER
NAMD

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