Computational data for Covalent benzenesulfonic functionalization of a graphene nanopore for enhanced and selective proton transport

<p>Computational data for publication: Covalent benzenesulfonic functionalization of a graphene nanopore for enhanced and selective proton transport</p> <p>1) ReaxFF_MD_trajectories_and_data:</p> <ul> <li>NPT, NVT, metadynamics trajectories;</li> <li>Metadynamics COLVAR and HILLS files;</li> <li>Metadyncamics_Gibbs_free_energiy_estimations.ods</li> </ul> <p>2) Areal_proton_conductivity_script.py: for estimation of areal proton conductivity using the Gibbs free energies extracted from the ReaxFF MD metadynamics.</p> <p>&nbsp;</p>