02/05/19 - 9:45 AM to 10:45 AM
Moscowitz Memorial Lecture: Professor Veronique Van Speybroeck
Albert J. Moscowitz Memorial Lecture
Unraveling complex chemical and physical transformations in nanoporous materials at operating conditions
In this lecture, the power of first principles molecular dynamics simulations to study complex transformations in nanoporous materials, which may refer to either physical and/or chemical transformations, will be highlighted. Chemical conversions in nanoporous materials are omnipresent in heterogeneous catalysis. Within this respect, zeolites are today’s workhorses in industrial catalysis. However, in the last decades, also other intriguing materials such as metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) have entered the scene. Given the relative softness of these materials, the frameworks themselves may be prone to large-amplitude variations in their structure under realistic operating conditions of temperature, pressure, and guest loadings. While these variations may preserve the chemical integrity, they can also lead to the breaking of chemical bonds and the introduction of structural defects in these materials at operating conditions. The altered framework environment introduced by these defects may hereby act as a favorable interaction site, such that chemical and physical transformations are sometimes closely intertwined in these materials.
Earlier simulation techniques at the nanoscale were often restricted to rather idealistic representations of the materials, for example by considering perfectly crystalline, defect-free materials. Furthermore, chemical reactions were often explored based only on knowledge of the potential energy surface at 0 K and information on one single transition state. At real operating conditions, however, the nature of chemical transformations taking place at the nanometer is much more complex due to the interplay of several factors such as the number of particles present in the pores of the material, inherent framework flexibility, competitive pathways, and entropy effects. In such cases, the textbook concept of a single transition state is far too simplistic. Moreover, due to the inherently multiscale nature of the observed function of the material, the whole complexity of the underlying chemical phenomena can no longer be captured by a single computational technique. As a result, awareness has grown that more complex theoretical models are necessary to bridge the gap between experimental observations and theoretical predictions.
This lecture highlights the power of advanced molecular dynamics techniques to sample the free energy surface at operating conditions of temperature, pressure, and guest loading. These advanced sampling molecular techniques account for the complexity of the transformation in close agreement with experiment. Examples are taken from zeolite catalysis as well as physical and chemical transformations within metal-organic frameworks.
VVS acknowledges the Research Board of the Ghent University and the European Union’s Horizon 2020 research and innovation programme (consolidator ERC grant agreement No 647755 – DYNPOR (2015-2020).
About Professor Van Speybroeck
Veronique Van Speybroeck is a full professor at the Ghent University within the Faculty of Engineering and Architecture (since 2012) and also holds a position as research professor at the Ghent University (since 2007). Since 2012, Professor Van Speybroeck is also the head of the Center for Molecular Modeling (CMM) which she helped to co-found in 1997. Within the CMM, she is scientifically leading the Computational Molecular Modeling division, consisting of 6 post-doctoral researchers, 16 Ph.D. students and 5-10 Master students.
She graduated as an engineer in physics and obtained her doctorate at the Ghent University, followed by a post-doctoral fellowship from the National Fund for Scientific Research Flanders that allowed her to visit various foreign institutes for short periods.
In 2011, Professor Van Speybroeck was awarded the laureate of the Royal Academy for Science and the Arts of Belgium. She is also an elected member of the Royal (Flemish) Academy for Science and the Arts of Belgium. She is recipient of two flagship grants from the European Research Council. Professor Van Speybroeck is a world-leading expert in first principles molecular dynamics simulations of complex chemical transformations in nanoporous materials. She has authored about 330 peer-reviewed scientific papers, which have been published in high-impact journals and received about 9000 citations. She has presented numerous in the field. Her scientific work has been disseminated by numerous plenary talks at international conferences and seminars at prominent research institutes.
Albert J. Moscowitz Memorial Lectureship
The Albert J. Moscowitz Memorial Lectureship in Chemistry was established by friends and colleagues of Professor Albert J. Moscowitz (1929-1996) to honor his many contributions to molecular spectroscopy. He was known for his research on the interpretation of optical rotation and circular dichroism spectra in terms of the structures of chiral molecules. In collaboration with colleagues in the medical sciences, he developed important applications of his methods to biomedical systems. Throughout his career, Moscowitz held numerous visiting professorships at other universities, and served on the editorial boards of the leading journals in chemical physics. His work was honored by election as Foreign Member of the Danish Royal Academy of Sciences and Letters, and as a Fellow of the American Physical Society.
Past Albert J. Moscowitz lecturers include Bruce Berne, Columbia University (2000), R. Stephen Berry, University of Chicago (1998), Jean-Luc Bredas, University of Arizona (2002), Mike Duncan, University of Georgia (2010), Crim F. Fleming, University of Wisconsin (2006), C. Daniel Frisbie, University of Minnesota (1999), Mike Frisch, Gaussian (2008), Anthony Legon, University of Bristol (2013), Marsha Lester, University of Pennsylvania (2011), Frank Neese, Max-Planck Institute for Chemical Energy Conversion (2014), Stuart Rice, University of Chicago (2000), Peter Rossky, University of Chicago (2006), Giacinto Scoles, University of Princeton (2004), Benjamin Schwartz, University of California, Los Angeles (2007), Hirata So, University of Illinois, Urbana-Champaign (2011), Walter Thiel, Max Plank Institute, Muelhiem (2002), Zhen-Gang Wang, CalTech (2014), Georg Kresse, University of Vienna (2016), Emily A. Carter, Princeton University (2017), and Martin Moskovits, University of California, Santa Barbara (2018).