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Published July 13, 2022 | Version v2
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Ab initio umbrella sampling of an iodide ion at the aqueous graphene interface

Authors/Creators

  • 1. University of Zurich

Description

Ab initio molecular dynamics trajectories obtained with umbrella sampling of an iodide 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)

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Additional details

Funding

Swiss National Science Foundation
Ab Initio Nanofluidics: Electronic Structure and Transport Properties for Osmotic Energy Conversion PZ00P2_179964