First-Principles Based Multiscale Modeling in Materials, Energy and Catalysis

Scheme of Multiscale Catalysis

As in many other areas of materials science, modern computational science is becoming a key contributor in the quest to quantitatively understand the molecular-level mechanisms underlying the macroscopic phenomena in chemical processing, which will ultimately enable a rational design of novel catalysts, energy suppliers and improved production strategies. Of particular relevance are hierarchical approaches that link the insights that modeling 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 all elementary processes involved in the catalytic cycle, and at the macroscopic scale continuum theories yield the effect of heat and mass transfer, ultimately scaling up to a plant or device-wide simulation. A comprehensive control of catalytic and energy processes requires combining all of these facets and thus necessitates novel methodological approaches that integrate the various levels of theory into one multiscale simulation. At present, corresponding developments are further fueled by the fusion with emerging techniques from machine learning and artificial intelligence.

Within this context our research presently concentrates on the following focus areas: 

Further information about our research approach can be found in our following reviews on 

For further information don't hesitate to contact us, or browse through our recent publications.
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