Monte Carlo Simulation of Porous Electrodes in the Constant Voltage Ensemble
Monte Carlo Simulation of Porous Electrodes in the Constant Voltage Ensemble
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DOI：
10.1021/jp0736589
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发表时间：
2007-10
影响因子：
3.7
通讯作者：
K. Kiyohara;K. Asaka
中科院分区：
文献类型：
--
作者：
K. Kiyohara;K. Asaka
在恒压系综下，用蒙特卡罗模拟方法研究了多孔电极和电解液组成的体系。研究发现，在外加电压的情况下，多孔电极中会产生渗透应力。渗透应力敏感地依赖于离子大小和外加电压。阴离子和阳离子之间的尺寸不对称导致了阳极侧和阴极侧之间的结构、静电和机电性能的不对称。讨论了这些物理性能与多孔电极作为电双电层电容器或电活性聚合物的功能特性之间的关系。特别是，多孔电极的尺寸变化可以用施加电压时在孔道中形成的双电层之间的相互作用来解释。
The authors studied the system composed of porous electrodes and electrolytes, using the Monte Carlo simulation in the constant voltage ensemble. It was found that, the osmotic stress is induced in the porous electrodes when voltage is applied. The osmotic stress was found to sensitively depend on the ion size and the applied voltage. The size asymmetry between the anion and the cation causes the asymmetry in the structural, electrostatic, and electro-mechanical properties between the anode side and the cathode side. The relation between those physical properties and the functional properties of porous electrodes as the electrical double layer capacitors or as the electro-active polymers is discussed. In particular, the dimensional change of porous electrodes is explained in terms of the interaction between the electrical double layers that develop in the pores when voltage is applied.