Coupled interactions at the ionic graphene-water interface

A Robert, H Berthoumieux, ML Bocquet - Physical Review Letters, 2023 - APS
Physical Review Letters, 2023APS
We compute ionic free energy adsorption profiles at an 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 and dipolar coupled electrostatic
interactions, we show that the coupling level including mutual graphene and water
screening permits one to recover remarkably the precision of extensive quantum …
We compute ionic free energy adsorption profiles at an 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 and dipolar coupled electrostatic interactions, we show that the coupling level including mutual graphene and water screening permits one to recover remarkably the precision of extensive quantum simulations. We further derive the potential of mean force evolution of several alkali cations.
American Physical Society