How well do conventional atomistic simulations predict adsorption binding sites in metal–organic frameworks compared to experiment?

Key Points

• Investigate how accurately conventional atomistic simulations predict adsorption binding sites in metal-organic frameworks (MOFs) compared to experimental data.
• Utilized classical force fields to model adsorption in MOFs.
• Compared simulated binding site locations against experimentally determined sites.
• Analyzed discrepancies in adsorption isotherm predictions.
• Conventional simulations generally replicate experimentally noted binding sites.
• Notable discrepancies exist in adsorption isotherms even when binding sites align.