Published July 13, 2022
| Version v5
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Ab initio umbrella sampling of an iodide ion at the aqueous graphene interface
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). DOI: 10.1021/acsnano.1c05931
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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