Quantifying electric potential relaxation in the double layer with molecular simulations

We use isoconfigurational averaging as an enhanced sampling simulation technique to quantify the nonequlibrium response and relaxation dynamics of an aqueous electrolyte in the presence of constant potential electrodes. We compare and contrast the relaxation times of the poisson potential and effective electric potential at atom centers. Furthermore, we use an unsupervised learning technique to quantify the collective water reorientation dynamics in response to the perturbation from the electrodes.