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arXiv · 1603.06640

Multi-scale modelling of supercapacitors: From molecular simulations to a transmission line model

Clarisse Pean·Benjamin Rotenberg·Patrice Simon·Mathieu Salanne
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Abstract

We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitors. The organic electrolyte consists in 1-ethyl-3-methyl--imidazolium and hexafluorophosphate ions dissolved in acetonitrile. We simulate systems at equilibrium, for various applied voltages. This allows us to determine the relevant thermodynamic (capacitance) and transport (in-pore resistivities) properties. These quantities are then injected in a transmission line model for testing its ability to predict the charging properties of the device. The results from this macroscopic model are in good agreement with non-equilibrium molecular dynamics simulations, which validates its use for interpreting electrochemical impedance experiments.

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Clarisse Pean, Benjamin Rotenberg, Patrice Simon, Mathieu Salanne. 2016-03-21. Multi-scale modelling of supercapacitors: From molecular simulations to a transmission line model. https://doi.org/10.1016/j.jpowsour.2016.03.095

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