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

JOURNAL OF POWER SOURCES

卷:326

Article

Pean, C.^1,2,3  Rotenberg, B.^1,3  Simon, P.^2,3  Salanne, M.^1,3,4 

[1] Univ Paris 06, Sorbonne Univ, UMR 8234, PHENIX, F-75005 Paris, France

[2] Univ Toulouse 3, UMR CNRS 5085, CIRIMAT, F-31062 Toulouse, France

[3] FR CNRS 3459, RS2E, F-80039 Amiens, France

[4] Univ Versailles, Univ Paris Sud, INRIA, Maison Simulat,USR 3441,CEA,CNRS, F-91191 Gif Sur Yvette, France

关键词: Supercapacitors;    Molecular dynamics simulation;    Porous materials;    Dynamic processes;    Transport properties;   

DOI  :  10.1016/j.jpowsour.2016.03.095

来源: Elsevier

【 摘 要 】

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. (C) 2016 Elsevier B.V. All rights reserved.

【 授权许可】

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