Storage of the climate-damaging gas carbon dioxide (CO2) in the metal-organic framework compound MOF-5. The interaction between the CO2 guest molecules and the storage material can be modelled efficiently and accurately using computer-aided methods.
Metal-organic frameworks (MOFs) and other functional materials have unique physical and chemical properties that give them special capabilities. MOFs combine the ordered structure of a crystal with the flexibility and motion of a liquid. They can incorporate molecular switches and machines that allow the material to respond to external stimuli. Understanding the relationships between the structure, dynamics, and thermodynamics of these compounds is key to designing new functional materials for applications. Studying these complex structures requires an interdisciplinary approach combining chemistry, physics, materials science and computational modeling. As the field advances, it will enable new functional materials with innovative properties and uses.