Computational Amperometry of Nanoscale Capacitors in Molecular Simulations

In recent years, constant applied potential molecular dynamics has allowed to study the structure and of electrochemical double-layer a large variety nanoscale capacitors. Nevertheless it remained impossible simulate polarized electrodes at fixed total charge. Here we show that combining electrode with finite electric displacement fills this gap by allowing open circuit conditions. The method can be extended applying an ramp perform computational amperometry experiments different current intensities. As in experiments, full capacitance system is obtained low intensity, but quantity decreases when becomes too fast respect microscopic liquid.