The science of today is the technology of tomorrow (E. Teller)
Blue-sky research leads to sustainable and long-term innovative solutions. It helps us to overcome the economic and societal challenges we face today as well as those we'll face tomorrow. I aim to contribute to this by developing simulation tools to understand how atomic interactions at the nanoscale come together to create materials for a variety of applications and to adopt these tools to guide functional materials design. For instance, imagine a nanosensor that can shrink to half its size in response to pressure or light, or a material that acts as a sensitive 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. This work can be broadly be divided into two main pillars. First, I develop the necessary computational tools to model these materials, including a new and sensitive approach to predict flexibility in MOFs, a hybrid simulation scheme to model guest-induced flexibility, and the micromechanical model to predict long-range cooperative phenomena. Second, I adopt these methods to understand the origin of various phenomena occurring in these materials and guide the design of new functional nanostructured materials. Examples include understanding how phase coexistence can be triggered in MOFs, identifying the main features determining the mechanical stability of MOFs, and developing new shock absorption materials for high-rate impact applications.
How to computationally identify next-generation functional materials for societal challenges?
Additional information supporting the published manuscripts can be found here.