Molecular Modeling of Heterogeneous Catalysts Using BIOVIA Materials Studio

Molecular structure

Department of Chemical Engineering and Materials Science

Location: Virtual

Speakers: Simon Podkolzin, CEMS Associate Professor, Stevens Institute of Technology and Felix Hanke, Scientific Software Development Senior Specialist, BIOVIA, Dassault Systèmes

DESCRIPTION

Prof. Simon Podkolzin will discuss various types of heterogeneous catalyst models, calculation methods, and their integration with experimental results. Additionally, Dr. Felix Hanke will demonstrate how catalysis can be better understood through automated reaction rate searches with BIOVIA Materials Studio.

The presentation will also showcase:

  • The importance of performing experiments designed specifically for the validation of density functional theory (DFT) models

  • The successful application of integrated experimental-computational methodologies in understanding reaction mechanisms on catalytic surfaces.

  • The introduction of BIOVIA Materials Studio FlexTS, a powerful tool for simulating chemical reactions at the atomistic level, and demonstrate its practical use in understanding the individual steps of a catalytic mechanism.

BIOGRAPHIES

Simon Podkolzin, CEMS Associate Professor, Stevens Institute of Technology

Simon Podkolzin (spodkolz)

Simon Podkolzin received his undergraduate degree in Chemical Engineering in Moscow, Russia. He continued his studies at the graduate level at the University of London in England. After receiving a graduate diploma in 1991, he worked for UOP in Guildford, Surrey, England and in Des Plaines, Illinois, USA. In 2001, Simon Podkolzin completed his Ph.D. studies at the University of Wisconsin in Madison, USA and joined the Corporate Research of The Dow Chemical Company in Midland, Michigan, USA. Simon PODKOLZIN joined the faculty of Stevens Institute of Technology in 2009. He teaches both graduate and undergraduate Chemical Engineering and Materials Science courses. His research group focuses on molecular understanding of heterogeneous catalysts. Prof. Podkolzin is currently on sabbatical at Princeton University, New Jersey, USA.

Felix Hanke, Scientific Software Development Senior Specialist, BIOVIA, Dassault Systèmes

a close up photo of Felix Hanke smiling

Dr. Felix Hanke is a Senior Scientific Software Developer and Fellow of the BIOVIA Science Council at Dassault Systèmes. He primarily focuses on developing workflows to model chemical reactions, reaction networks, and battery materials from first principles. Felix completed his doctorate in statistical physics and did postdoctoral work in DFT development and surface science before joining Dassault Systèmes BIOVIA in 2012.