“If we truly understand catalysis to its core, we can start creating next-generation catalysts that will be able to face the ongoing grand energy and environmental challenges. Therefore, we need to know exactly what the catalytic process goes through in every step, from the molecular level to that of the macroscale, and vice versa. We use simulations of catalytic processes to study this process.
“But the existing simulation techniques are inadequate. For one thing, they are computationally very demanding. For another, the catalytic processes are in essence difficult to explore. To develop a full understanding of catalysis, we need to be able to connect the molecular information to any meso- or macroscopic simulation. Over the past five years, I have studied the possibility of connecting simulations that operate at fundamentally different length- and timescales.
“Within the MCEC program, I develop new computational methodologies that enable the simulation of mesoscale processes. With this I essentially bridge the gap between the catalytic simulations at the molecular and macroscopic level. This research is fundamental and can be applied to any catalytic process. Some simulations can even be readily validated at the molecular level (Hensen group) and the macroscopic level (Kuipers group).
“The collective knowledge represented in MCEC School is crucial for the development of these new methodologies, as MCEC operates at the frontiers of scientific knowledge of catalysis and computational modeling.”