Iterative constant voltage molecular dynamics simulation on electrochemical interface at desired electrode potential

Atomistic molecular dynamics simulations on electrochemical interfaces are often required to be performed at a desired electrode potential. We show an iterative use of a constant-voltage molecular dynamics method is effective for its realization. It can locate the electrode potential to target values within 0.02 V accuracy. The differential capacitance of a double-layer capacitor is obtained as a function of the electrode potential in a well regularized manner. We also demonstrate an impact of a parameter for a metal electrode model on the differential capacitance, indicating a large contribution of the metal surface polarization to interfacial properties.