Metal-organic frameworks (MOFs) are a recent class of scaffold-like materials consisting of
inorganic building blocks connected through organic ligands. They exhibit extraordinary
performances for a variety of applications, such as catalysis, gas adsorption, and pressure-sensing
devices. Given the vast number of hypothetical MOFs that can be obtained, computational
investigations have been at the forefront of MOF research to rationalize how molecular-level
alterations impact the physicochemical properties of the material. Traditionally, MOFs were
thought of as perfectly ordered, crystalline materials, and computational investigations therefore
considered crystals with perfect spatial periodicity. However, recent experiments revealed
inherent spatial disorder in MOFs, which can moreover be tuned and therefore be used as a
parameter to design defect-engineered MOFs for industrial applications. As this spatial disorder
occurs on length scales exceeding the attainable length scales of current state-of-the-art
simulations, they cannot be probed directly. The goal of this proposal is to develop a new
micromechanical model to computationally assess the impact of various types of spatial disorder
on the equilibrium and out-of-equilibrium properties of MOFs. In particular, we want to assess for
the first time how disorder may act as nucleation sites for phase transitions or amorphization in
these materials, and how it alters the mechanical stability both near and out of equilibrium.