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

Abstract

Classical force fields are widely used for simulating adsorption in MOFs, and limitations for global properties such as uptakes are known. For the first time, experimental binding sites across diverse MOFs and adsorbates were compared against simulated results to demonstrate that classical force fields reliably reproduce binding site locations even when adsorption isotherms disagree. Errors arising from experimental uncertainty and approximations of routine classical simulations such as flexibility and chemisorption are evaluated.