Computational data for Covalent benzenesulfonic functionalization of a graphene nanopore for enhanced and selective proton transport
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https://zenodo.org/record/7850353
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资源简介：
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.
创建时间：
2023-04-21
