Deep learning and process simulation–enabled discovery of high-performance MOFs for CO2/CH4 separation: An integrated molecular-to-process screening framework - Dataset

1. Process Screening Results (3 files) These files contain the PSA process screening results for all 4,208 experimentally reported CoRE MOF structures evaluated in this study, covering three industrial scenarios: landfill gas (LFG), biogas (BG), and coalbed methane (CBM) separation. Each row represents the average performance of a given MOF at a specific adsorption pressure, averaged over multiple feed compositions evaluated per scenario. Column descriptions are as follows: - MOF_Pressure: CoRE MOF structure identifier combined with the evaluated adsorption pressure (e.g., "MOF_name_Xbar"), where X denotes the adsorption-side pressure in bar.- CH4 Recovery Rate (%): Methane recovery rate from the ideal PSA simulation (pyAPEP), based on dual-site Langmuir isotherms fitted to GNN-predicted adsorption uptakes and IAST-calculated mixture adsorption. Values reported as averages over the feed compositions evaluated per scenario.- CO2 Working Capacity (mol/kg): Net CO2 adsorption working capacity between adsorption and desorption steps of the PSA cycle (mol CO2 per kg adsorbent). Values reported as averages over the feed compositions evaluated per scenario. Simulation conditions per scenario:- LFG: CH4 feed fraction = 0.40, 0.45, 0.50, 0.55, 0.60; adsorption pressure = 5, 6, 7, 8 bar- BG: CH4 feed fraction = 0.60, 0.65, 0.70, 0.75, 0.80; adsorption pressure = 5, 6, 7, 8 bar- CBM: CH4 feed fraction = 0.80, 0.85, 0.90, 0.95; adsorption pressure = 12, 13, 14, 15 bar Note: Optimal solutions (MOF–pressure combinations) identified from these results are reported in Supplementary Information 2 of the associated manuscript. 2. TEA Results (3 files) These spreadsheets contain the techno-economic analysis (TEA) results for MOF-based PSA and MEA-based absorption processes across three industrial scenarios: landfill gas (LFG), biogas (BG), and coalbed methane (CBM) separation. Each file contains two sheets: [Data sheet]Contains per-MOF TEA results for all evaluated MOF-pressure combinations, with formula-based calculations linked to the TEA parameter sheet. Column descriptions:- MOF: CoRE MOF structure identifier- High Pressure (bar): Adsorption-side pressure of the PSA cycle- Methane Feed Fraction: CH4 mole fraction in the feed gas- CO2 Working Capacity (mol/kg): Net CO2 working capacity from PSA simulation- CH4 Recovery Rate (%): Methane recovery rate from PSA simulation- Average CO2 Working Capacity (mol/kg): Average working capacity used for adsorbent inventory estimation MOF-PSA cost components:- ELEC cost ($): Annual electricity cost for compression- CW cost ($): Annual cooling water cost- PSA CAPEX ($): Capital expenditure for PSA column and vessel- MOF cost ($): Total MOF adsorbent purchase cost (CAPEX basis)- MOF capex ($): Annualized MOF capital cost- MOF opex ($): Annual MOF replacement cost- cost sum ($): Total annual cost (CAPEX + OPEX)- USC ($/kg CH4): Unit separation cost per kg of recovered methane- Revenue ($): Annual revenue from methane sales- Profit ($): Annual profit (Revenue – cost sum)- E in / E out (kW): Compressor energy input / product energy output- E_efficiency (%): Energy efficiency of the MOF-PSA process MEA baseline (fixed reference, identical across all rows):- CAPEX, OPEX, Raw material cost, cost sum, USC, Revenue, Profit [TEA sheet]Contains Aspen Plus simulation results and unit cost parameters used as the basis for all formula calculations in the Data sheet, including:- Compressor duty and cooler duty per pressure level (kW, ton/hr)- Unit costs: electricity ($/kWh), cooling water ($/ton), MOF ($/kg), MEA ($/kg), natural gas ($/kg)- Equipment capital costs for MEA process components ($)- Capital cost factor (CCF) parameters: interest rate, project lifetime, annualization factor- MEA process utility breakdown by block (from Aspen Plus V14 simulation) Note: All cost calculations assume a plant capacity basis of 1,000 kmol/hr of feed gas and 8,000 operating hours per year. Formulas in the Data sheet reference the TEA sheet directly; opening the file in Microsoft Excel or LibreOffice Calc will display all computed values.