Data for process-level screening of metal-organic frameworks for adsorption separation using 3D classical density functional theory

This repository contains the parameters and results for the process-level screening of metal-organic frameworks (MOFs) for methane/nitrogen separation using 3D classical density functional theory (cDFT). The folders are organized as follows:

• adsorption: parameters for the adsorption calculations (PC-SAFT, Peng-Robinson, UFF)
• cDFT_CoRE_MOF_isotherms: adsorption isotherms for the CoRE MOF 2025 database from 3D cDFT
• cDFT_PrISMa_isotherms: adsorption isotherms for the PrISMa database from 3D cDFT
• CoRE_MOF_binary_isotherm_validation: binary isotherms for the validation of the best MOFs both from GCMC simulations and 3D cDFT
• GCMC: Settings for the binary GCMC simulations and binary adsorption isotherms for the PrISMa database
• pore_blocking: pore blocking files for the PrISMa and the CoRE MOF 2025 databases
• Process_simulations_CoRE_MOF: process simulation results and evaluations for the CoRE MOF 2025 database
• Process_simulations_PrISMa: process simulation results and evaluations for the PrISMa database
• zeoplusplus: parameters for the Zeo++ calculations