where ϵ 0 is the vacuum permittivity, ϵ r is the relative permittivity (taken as 1), and ρ c (z) represents the charge density distribution along the z-axis. Since the NNP model does not directly provide atomic charges, we applied classical atomic charges obtained from the SPC/E water model to the coordinates obtained from the NNP simulations. We found that CO 2 in the classical model would be electrostatically more strongly attracted to the interface, which exhibit a more negative electrostatic potential (∼ -0.3 V) compared to the NNP model. If these interaction are key then CO 2 molecules, FIG. : Electrostatic potential along the z-axis for both the systems modeled using the classical and neural network potentials. We used the classical charges and NNP simulation coordinates to obtain the electrostatic potential profiles.