超级电容器
分子动力学
电解质
六氟磷酸盐
电容
离子液体
材料科学
输电线路
纳米孔
介电谱
电化学
化学
纳米技术
计算化学
电极
物理化学
有机化学
工程类
电气工程
催化作用
作者
Clarisse Péan,Benjamin Rotenberg,Patrice Simon,Mathieu Salanne
标识
DOI:10.1016/j.jpowsour.2016.03.095
摘要
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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