Ab initio umbrella sampling of a potassium ion at the aqueous graphene interface

Ab initio molecular dynamics trajectories obtained with umbrella sampling of a potassium ion at the aqueous graphene interface, where in each trajectory the ion is at a different height from the graphene sheet.

This repository contains supplementary data supporting the findings of the paper:

L. Joly, R. H. Meissner, M. Iannuzzi, G. Tocci, "Osmotic Transport at the Aqueous Graphene and hBN Interfaces: Scaling Laws from a Unified, First-Principles Description", ACS Nano, 15, 9, 15249–15258 (2021), DOI: 10.1021/acsnano.1c05931.