New methods to study zeolite-catalyzed reactions well received by international research community

The article entitled “Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics” has been accepted for publication in Chemistry – a European Journal. The manuscript was ranked top 10% by a board of international referees and is now available online (

The paper reports innovative results on crucial phenomena that are not accessible through conventional quantum chemical calculations and can only be revealed when advanced molecular dynamics techniques are applied. These results were obtained during a fruitful collaboration with Prof. Evert Jan Meijer and Dr. Bernd Ensing from HIMS at the University of Amsterdam. The accepted manuscript emphasizes the need for more advanced modeling tools to investigate chemical transformations under realistic operating conditions and initiates the transition from static to dynamically based modeling tools within heterogeneous catalysis. In this view, the results and methodologies described in the accepted manuscript are of paramount importance in the framework of the ERC Consolidator Grant DYNPOR that was recently obtained by Prof. Veronique Van Speybroeck. In this ERC project, a multitude of molecular dynamics based techniques will be developed and tested to thoroughly study chemical and physical transformation in nanoporous materials.