The science of today is the technology of tomorrow (E. Teller)
How to computationally identify next-generation functional materials for societal challenges?
Blue-sky research leads to sustainable and long-term innovative solutions. It helps us to overcome the economic and societal challenges we face today and without a doubt also those we'll face tomorrow. By computationally modeling functional materials, we aim to understand how atomic interactions at the nanoscale come together to create functional materials for a variety of purposes. For instance, imagine a nanosensor 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).
The potential of MOFs for the capture and storage of CO2 (finals Vlaamse PhD Cup 2018).
In my work, I specifically focus on reliably modeling nanostructured materials such as metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and perovskites. The 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.
Additional information supporting the published manuscripts can be found here.