Comparing Classical and Machine Learning Force Fields for Modeling Deformation of Metal-Organic Frameworks Relevant for Direct Air Capture.

ABSTRACT: Deformation of metal-organic frameworks (MOFs) induced by adsorbate molecules can affect adsorption properties such as capacity and selectivity, but most computational studies of MOFs assume framework rigidity to simplify calculations. Although flexible force fields (FFs) for MOFs have been parametrized for specific materials, the generality of FFs for reliably modeling adsorbate-induced deformation to accuracy nearing that of density functional theory (DFT) has not been established. This work confirms using DFT calculations that adsorbate-induced deformation can affect CO₂ and H₂O adsorption energies in a considerable fraction of MOFs promising for direct air capture (DAC). We then benchmark the efficacy of several general-purpose FFs in describing adsorbate-induced

SUBMITTER: Brabson LM 

PROVIDER: S-EPMC12451742 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature