First-Principles Based Multiscale Modeling in Materials, Energy and 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.
Within this approach our research presently concentrates on the following focus areas:
- Basic Energy Science
- Organic Solar Cells
- Novel (Catalytic) Materials
- Heterogeneous Oxidation Catalysis
- Surface Nanotechnology
- Multiscale Modeling Methodology
Further information about our research approach can be found in our following reviews on
- Ab initio thermodynamics and first-principles microkinetics (2016)
- First-principles kinetic modeling in heterogeneous catalysis (2012)
- First-principles kinetic Monte Carlo methodology (2011)
- First-principles statistical mechanics methodology (2005)
- Heterogeneous catalysis and corrosion (2002)
- O2 adsorption dynamics (2013)
- Oxide formation (2006)
A highlight demonstrating the new quality and novelty of insights that can be gained with our approaches is available at YouTube. For further information don't hesitate to contact us, or browse through our recent publications.
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