Computational data for Covalent benzenesulfonic functionalization of a graphene nanopore for enhanced and selective proton transport
Creators
- 1. Leiden University
Description
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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