Classical Density Functional Study on Interfacial Structure and Differential Capacitance of Ionic Liquids near Charged Surfaces

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• 作者：Ke Ma ; Clifford E. Woodward ; Jan Forsman
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：July 24, 2014
• 年：2014
• 卷：118
• 期：29
• 页码：15825-15834
• 全文大小：548K
• ISSN：1932-7455

文摘

We have implemented a generic coarse-grained model for the aromatic ionic liquid [C_nMIM⁺][Tf₂N^{鈥?/sup>]. Various lengths for the alkyl chain on the cation define a homologous series, whose electric properties are expected to vary in a systematic way. Within the framework of a classical density functional theory, the interfacial structures of members of this series are compared over a range of surface charge densities, alkyl chain lengths, and surface geometries. The differential capacitance of the electric double layer, formed by ionic liquids against a charged electrode, is calculated as a function of the surface electric potential. A comparison of planar, cylindrical, and spherical surfaces confirms that the differential capacitance increases and varies less with surface potential as the surface curvature increases. Our results are in qualitative agreement with recent atomistic simulations.}