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

Péan, Clarisse and Rotenberg, Benjamin and Simon, Patrice and Salanne, Mathieu Multi-scale modelling of supercapacitors:From molecular simulations to a transmission line model. (2016) Journal of Power Sources, 326. 680-685. ISSN 0378-7753

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Official URL: http://dx.doi.org/10.1016/j.jpowsour.2016.03.095


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 nonequilibrium molecular dynamics simulations, which validates its use for interpreting electrochemical impedance experiments.

Item Type:Article
HAL Id:hal-01461951
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Commissariat à l'Energie Atomique et aux énergies alternatives - CEA (FRANCE)
French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
French research institutions > Institut National de la Recherche en Informatique et en Automatique - INRIA (FRANCE)
Other partners > Université Pierre et Marie Curie, Paris 6 - UPMC (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Other partners > Université de Versailles Saint-Quentin-en-Yvelines -UVSQ (FRANCE)
Other partners > Université de Picardie Jules Verne (FRANCE)
Other partners > Université Paris-Sud 11 (FRANCE)
Laboratory name:
Deposited On:08 Feb 2017 13:57

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