Computational data for Covalent benzenesulfonic functionalization of a graphene nanopore for enhanced and selective proton transport
- Dario Calvani
- Bas Kreupeling
- Geert Jan Agur Sevink
- Huub de Groot
- Gregory F. Schneider
- Francesco Buda
Publication date
April 2023
DOIAbstract
Computational data for publication: Covalent benzenesulfonic functionalization of a graphene nanopore for enhanced and selective proton transport 1) ReaxFF_MD_trajectories_and_data: NPT, NVT, metadynamics trajectories; Metadynamics COLVAR and HILLS files; Metadyncamics_Gibbs_free_energiy_estimations.ods 2) Areal_proton_conductivity_script.py: for estimation of areal proton conductivity using the Gibbs free energies extracted from the ReaxFF MD metadynamics
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