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.
@article{arxiv.1603.06640,
title = {Multi-scale modelling of supercapacitors: From molecular simulations to a transmission line model},
author = {Clarisse Pean and Benjamin Rotenberg and Patrice Simon and Mathieu Salanne},
journal= {arXiv preprint arXiv:1603.06640},
year = {2019}
}