We compute ionic free energy adsorption profiles at aqueous graphene interface by developing a self-consistent approach. To do so, we design a microscopic model for water and put the liquid on an equal footing with the graphene described by its electronic band structure. By evaluating progressively the electronic/dipolar coupled electrostatic interactions, we show that the coupling level including mutual graphene/water screening permits to recover remarkably the precision of extensive quantum simulations. We further derive the potential of mean force evolution of several alkali cations.
@article{arxiv.2204.08779,
title = {Coupled interactions at the ionic graphene/water interface},
author = {Anton Robert and Hélène Berthoumieux and Marie-Laure Bocquet},
journal= {arXiv preprint arXiv:2204.08779},
year = {2023}
}