First-Principles Based Multiscale Modeling for Interfacial Problems

Nov 19

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Thursday, November 19, 2015 - 11:45am to 1:00pm


Dr. Karsten Reuter, Chair for Theoretical Chemistry and Catalysis Research Center, Technical University of Munich

Joint seminar with the Department of Chemistry - held in the French Family Science Center, Room 2231

Processes at interfaces (solid-gas, solid-liquid, liquid-liquid) are at the heart of applications as important as nanotechnology, heterogeneous or electro-catalysis. As in many other areas of materials science, modern computational science has become a key contributor in the quest to quantitatively understand and design the molecular-level mechanisms underlying targeted macroscopic functionalities. Of particular relevance are hierarchical approaches that link the insights that modelling and simulation can provide across all relevant length and time scales. At the molecular level, first-principles electronic-structure calculations unravel the making and breaking of chemical bonds. At the mesoscopic scale, statistical simulations account for the interplay between elementary processes and explore the vast configuration spaces. At the macroscopic scale continuum theories yield the effect of heat and mass transport, ultimately scaling up to plant or device-wide simulations. Multiscale modeling approaches integrate these various levels of theory, at best with a stringent control of the propagation of error and uncertainties across the scales. In the talk I will review some of our recent contributions to this field, focusing in particular on the first-principles based description of adsorbed functional molecules, of heat and mass transfer effects in in-situ catalytic spectroscopies, and of the dissolution kinetics of active pharmaceutical ingredients.


Dr. Karsten Reuter received his Doctoral Degree in Theoretical Physics from the University Erlangen-Nürnberg in 1998. After postdoctoral stays at the Fritz-Haber-Institut der Max-Planck-Gesellschaft in Berlin and the FOM-Institut for Atomic and Molecular Physics in Amsterdam, he headed an Independent Junior Research Group at the Fritz-Haber-Institut from 2005, combined with the position of a Privatdozent at the Free University Berlin. Since 2009 he holds the Chair of Theoretical Chemistry at the Technische Universität München (TUM), is an adjunct professor in the TUM Physics Department, and is affiliated to the TUM Catalysis Research Center. His research interests center on a quantitative multiscale modeling of materials properties and functions, in particular on linking predictive-quality quantum-mechanical electronic structure calculations with more coarse-grained statistical and continuum approaches.