Coupled interactions at the ionic graphene/water interface

TL;DR

This paper introduces a self-consistent microscopic model to accurately compute ionic adsorption profiles at the graphene/water interface, integrating electronic and dipolar interactions to match quantum simulation precision.

Contribution

It develops a novel coupled electrostatic model that combines graphene's electronic structure with water's dipolar nature for improved interface analysis.

Findings

Coupling level including mutual screening matches quantum simulation accuracy.

Derived potential of mean force for various alkali cations.

Enhanced understanding of ionic interactions at the graphene/water interface.

Abstract

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.