Veronique Van Speybroeck - DYNPOR

Veronique Van Speybroeck

Veronique Van Speybroeck is full professor at the Ghent University within the Faculty of Engineering and Architecture, since October 2012. She also holds a position as Research Professor at the Ghent University.

She graduated as engineer in physics at the Ghent University in 1997 and obtained her Ph.D in 2001 on a subject dealing with theoretical simulations of chemical reactions with static and dynamical approaches under the supervision of Prof. M. Waroquier. She was co-founder in 1997 of the Center for Molecular Modeling (CMM), which is now composed of about 35 researchers. In this Center, she is leading the “Computational Molecular Modeling” division and since 2012 she is also head of the CMM.  

After her PhD she received a postdoctoral fellowship from the National Fund for Scientific Research Flanders and had the possibility to travel to various foreign institutes for short periods.

She built up a large expertise in first principle kinetics in nanoporous materials in the frame of an ERC starting grant, awarded in 2010 on a subject dealing with accurate prediction of chemical kinetics of catalytic reactions taking place in nanoporous materials. Her current research interests focus on first principle molecular dynamics simulations of complex chemical transformation in nanoporous materials, for which she received an ERC Consolidator grant in 2015.
She is also an elected member of the Royal (Flemish) Academy for Science and the Arts of Belgium (KVAB, (link is external)). Furthermore she participates in various activities to enhance the impact of science on society. She is member of the STEM-platform which was installed by the Flemish government to promote Science, Technology, Engineering and Mathematics training and careers.

The ERC Consolidator grant DYNPOR is the second ERC grant, she obtained, the first one KINPOR focused on first principle kinetics in nanoporous materials. 



First principle molecular dynamics simulations for complex chemical transformations in nanoporous materials (DYNPOR)

Chemical transformations in nanoporous materials are vital in many application domains, such as catalysis, molecular separations, sustainable chemistry,….  Model-guided design is indispensable to tailoring materials at the nanometer scale level.    
At real operating conditions, chemical transformations taking place at the nanometer scale have a very complex nature, due to the interplay of several factors such as the number of particles present in the pores of the material, framework flexibility, competitive pathways, entropy effects,…  The textbook concept of a single transition state is far too simplistic in such cases.  A restricted number of configurations of the potential energy surface is not sufficient to capture the complexity of the transformation.    

Within the DYNPOR project, we will simulate complex chemical transformations in nanoporous materials using first principle molecular dynamics methods at real operating conditions, capturing the full complexity of the free energy surface.  To achieve these goals advanced sampling methods will be used to explore the interesting regions of the free energy surface. The number of guest molecules at real operating conditions will be derived and the diffusion of small molecules through pores with blocking molecules will be studied.  New theoretical models will be developed to keep track of both the framework flexibility and entropy of the lattice.  

The selected applications are timely and rely on an extensive network with prominent experimental partners.  The applications will encompass contemporary catalytic conversions in zeolites, active site engineering in metal organic frameworks and structural transitions in nanoporous materials, and the expected outcomes will have the potential to yield groundbreaking new insights.  

The results  are expected to have impact far beyond the horizon of the current project as they will contribute to the transition from static to dynamically based modeling tools within heterogeneous catalysis.