Tailoring materials at the nanoscale is a key step to enable a major shift in the global energy and chemicals economy to sustainable resources. Model-guided design based on detailed molecular simulations plays a major role in this process. The research of Prof. Veronique Van Speybroeck focuses on the accurate description of various molecular level aspects of complex nanoporous materials encompassing zeolites, Metal-Organic Frameworks (MOFs) and Covalent-Organic Frameworks (COFs). With state-of-the art molecular simulations her group models the stability, dynamic behavior, phase transformations and reactivity of complex active sites at realistic operating conditions to assess the potential of such materials for gas storage, separation or conversion of non-conventional feedstocks. A multidisciplinary approach ensures that all relevant time- and length scales are captured for each problem.
Veronique Van Speybroeck