TY - JOUR
AU1 - Dufils, Thomas
AU2 - Sprik, Michiel
AU3 - Salanne, Mathieu
AB - Abstract: In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate polarized electrodes at fixed total charge. Here we show that combining a constant potential electrode with a finite electric displacement fills this gap by allowing to simulate open circuit conditions. The method can be extended by applying an electric displacement ramp to perform computational amperometry experiments at different current intensities. As in experiments, the full capacitance of the system is obtained at low intensity, but this quantity decreases when the applied ramp becomes too fast with respect to the microscopic dynamics of the liquid.
TI - Computational Amperometry of Nanoscale Capacitors in Molecular Simulations
JF - Condensed Matter
DO - 10.1021/acs.jpclett.1c01131
DA - 2021-04-07
UR - https://www.deepdyve.com/lp/arxiv-cornell-university/computational-amperometry-of-nanoscale-capacitors-in-molecular-KkRhI0LBzT
VL - 2021
IS - 2104
DP - DeepDyve
ER -