TY - GEN A1 - Hammerschmidt, Martin A1 - Döpking, Sandra A1 - Burger, Sven A1 - Matera, Sebastian T1 - Field Heterogeneities and their Impact on Photocatalysis: Combining optical and kinetic Monte Carlo Simulations on the Nanoscale N2 - Gaining insights into the working principles of photocatalysts on an atomic scale is a challenging task. The obviously high complexity of the reaction mechanism involving photo-excited electrons and holes is one reason. Another complicating aspect is that the electromagnetic field, driving photocatalysis, is not homogeneous on a nanoscale level for particle based catalysts as it is influenced by the particle’s shape and size. We present a simple model, inspired by the CO2 reduction on titania anatase, which addresses the impact of these heterogeneities on the photocatalytic kinetics by combining kinetic Monte Carlo with electromagnetic wave simulations. We find that average activity and especially efficiency might differ significantly between different particles. Moreover, we find sizable variation of the catalytic activity on a single facet of a nanocrystal. Besides this quantitative heterogeneity, the coverage situation in general changes laterally on this facet and we observe a concomitant change of the rate-determining steps. This heterogeneity on all levels of photocatalytic activity is masked in experimental studies, where only the spatially averaged activity can be addressed. Microkinetic models based on experimental findings might therefore not represent the true micro- scopic behavior, and mechanistic conclusion drawn from these need to be handled with care. T3 - ZIB-Report - 17-20 Y1 - 2017 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-63690 SN - 1438-0064 ER - TY - GEN A1 - Anco, Stephen A1 - Mohiuddin, Mohammad A1 - Wolf, Thomas T1 - Travelling waves and conservation laws for complex mKdV-type equations N2 - Travelling waves and conservation laws are studied for a wide class of $U(1)$-invariant complex mKdV equations containing the two known integrable generalizations of the ordinary (real) mKdV equation. The main results on travelling waves include deriving new complex solitary waves and kinks that generalize the well-known mKdV $\sech$ and $\tanh$ solutions. The main results on conservation laws consist of explicitly finding all 1st order conserved densities that yield phase-invariant counterparts of the well-known mKdV conserved densities for momentum, energy, and Galilean energy, and a new conserved density describing the angular twist of complex kink solutions. T3 - ZIB-Report - 12-34 Y1 - 2012 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-16124 SN - 1438-0064 ER - TY - GEN A1 - Anco, Stephen A1 - MacNaughton, Steven A. A1 - Wolf, Thomas T1 - Conservation laws and symmetries of quasilinear radial wave equations in multi-dimensions N2 - Symmetries and conservation laws are studied for two classes of physically and analytically interesting radial wave equations with power nonlinearities in multi-dimensions. The results consist of two main classifications: all symmetries of point type and all conservation laws of a general energy-momentum type are explicitly determined, including those such as dilations, inversions, similarity energies and conformal energies that exist only for special powers or dimensions. In particular, all variational cases (when a Lagrangian formulation exists) and non-variational cases (when no Lagrangian exists) for these wave equations are considered. As main results, the classification yields generalized energies and radial momenta in certain non-variational cases, which are shown to arise from a new type of Morawetz dilation identity that produces conservation laws for each of the two classes of wave equations in a different way than Noether's theorem. T3 - ZIB-Report - 12-33 Y1 - 2012 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-16111 SN - 1438-0064 ER - TY - THES A1 - Zonker, Johannes T1 - Coarse Graining of Agent-Based Models and Spatio-Temporal Modeling of Spreading Processes Y1 - 2023 UR - http://dx.doi.org/10.17169/refubium-41220 ER -