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

We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitor. The organic electrolyte consists in 1-ethyl-3-methylimidazolium and hexafluorophosphate ions dissolved in acetonitrile. We simulate systems at equilibrium, for various applied voltages. This allows us to d...

Full description

Saved in:
Bibliographic Details
Published in:Journal of power sources 2016-09, Vol.326, p.680-685
Main Authors: Pean, C., Rotenberg, B., Simon, P., Salanne, M.
Format: Article
Language:English
Subjects:
Chemical Sciences
Dynamic processes
Material chemistry
Molecular dynamics simulation
Physics
Porous materials
Supercapacitors
Transport properties
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitor. The organic electrolyte consists in 1-ethyl-3-methylimidazolium 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. •Model supercapacitors are simulated under constant applied potential conditions.•The results are injected in a transmission line model.•The predicted charging plots agree very well with non-equilibrium MD.
ISSN:0378-7753
1873-2755
DOI:10.1016/j.jpowsour.2016.03.095