Monte Carlo simulation of electrolytes in the constant voltage ensemble

The authors studied the structural, electrostatic, and electromechanical properties of the terlamellar structure composed of the anode, the cathode, and the electrolyte layer separating them. They used the Monte Carlo simulation technique in the constant voltage ensemble, where the electrical potential difference between the anode and the cathode is introduced as an external field. For ions, they used the primitive models of different sizes and valences in order to investigate how they affect the physical properties when an electrical field is applied between the electrodes. For electrodes, they used impermeable and permeable models, which mimic planar and porous electrodes, respectively. The asymmetry between the anions and the cations in size or valence was found to be responsible for the asymmetry in the concentration profile, the potential drop, and the stress distribution, in comparing the anode and the cathode sides. The charging/discharging process in the planar and porous electrodes is discussed at molecular level. (c) 2007 American Institute of Physics.