Ludwig Gauckler & Sebastian Matera, Freie Universität Berlin

Ludwig Gauckler: "What is ... the stochastic simulation algorithm?"

In preparation of Sebastian Matera's talk, a very short introduction to the stochastic simulation algorithm is given.

Sebastian Matera: Bridging between electronic and continuum scales for understanding heterogeneous catalysis

Heterogeneous catalysis is one of the  central technologies in our today's chemical industry, affecting most aspects of our daily life. A chemical understanding of the involved surface reaction steps can best be obtained on the length scales of bond making and bond breaking, i.e. electronic time and length scales. On the other hand, catalytic performance results from the interplay of many reaction events. And, finally, real life, in situ experiments take place in macroscopic reaction chambers and are usually affected by larger scale effects, macroscopic heat and mass transport.
In this talk, I will present an approach (or better a chain of approaches), which can bridge between these very disparate time and length scales. This procedure starts from electronic structure methods for the description of the interaction of atoms and molecules with the surface. Based on these findings, a mesoscopic Markov model for the surface chemistry is derived. This is finally coupled to a continuum level description of the macroscopic transport in the chamber.
I will demonstrate how this methodology can help to unveil the atomistic driving forces behind macroscopic reactivity and to answer some of the open questions in the field.

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