Short presentation on the potential of metal-organic frameworks for the capture and storage of CO2 during the finals of the Vlaamse PhD Cup 2018.
My PhD research, situated in the field of molecular modeling, aims to computationally identify those metal-organic frameworks or MOFs – a recent class of nanoporous yet crystalline materials – which exhibit extraordinary chemical and mechanical properties. For instance, imagine a material that can shrink to half its size when applying a specific pressure (which can be used as a nanodamper or a nanospring), or a material that acts as a lock, only opening when it comes into contact with a certain key molecule (which can be used for separation of, e.g., greenhouse gases).
This research includes the derivation of a thermodynamically sound framework to derive these mechanical properties from a computational point of view, combined with a chemical/physical comprehension of how the different MOF constituents interact at a microscopic level to affect the material's global mechanical rigidity. Its final goal is to classify which molecular constituents deliver the best performance in key applications and are hence candidates to be experimentally synthesized and validated, and may form tomorrow's intelligent materials.