Unveiling the glass-forming ability of MOF: A high-throughout simulation and data mining

Abstract

The correlation between the glass-forming ability (GFA) of Metal–Organic Frameworks (MOFs) and their structural characteristics remains poorly understood. To address this gap, we analyze over 20,000 MOFs from the MOF database, comparing geometric and electronic order parameters between zeolitic imidazolate frameworks (ZIFs) and other MOFs. Our findings reveal a set of order parameters that effectively capture the thermal stability, and GFA of MOFs, acting as structural genes to predict glass formation. Through molecular dynamics simulations on representative ZIFs structures, we validate the reliability of these order parameters, particularly the total bond-order density (TBOD) and the largest cavity diameter (LCD), for screening potential melt-quenched MOFs. Furthermore, we predict that external pressure and electric fields can control the TBOD of MOFs, expanding our understanding of their thermal stability. This work identifies structural genes associated with the melt stability of MOFs, and contributes valuable insights into the prediction and understanding of MOFs glass-forming ability.