Search for dissertations about: "kinetic Monte Carlo"
Showing result 6 - 10 of 55 swedish dissertations containing the words kinetic Monte Carlo.
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6. Direct H2O2 synthesis over dilute PdAu alloys
Abstract : Heterogeneous catalysis is crucial in a range of technological and industrial processes. Depending on the composition of the catalyst and the reaction conditions, it is possible to steer the activity and the selectivity towards the desired products. READ MORE
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7. Kinetics of Nanoparticle Catalysis from First Principles
Abstract : Modern society depends heavily on heterogeneous catalysis, which creates strong economical and environmental incentives to improve catalyst efficiency. Heterogeneous catalysts are often realized as metal nanoparticles (NPs) supported on oxide surfaces, and catalysts are traditionally developed by trial and error approaches. READ MORE
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8. ALPACA - A kinetic theory Monte Carlo event generator for heavy ion collisions
Abstract : Recent measurements of collective effect-like signals in small collision systems has highlighted the need for new models to explain these phenomena. One good candidate for such a model is the AMY QCD effective kinetic theory, which is valid for systems in- and out-of-equilibrium. READ MORE
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9. Multiscale Modeling of Molecular Sieving in LTA-type Zeolites : From the Quantum Level to the Macroscopic
Abstract : LTA-type zeolites with narrow window apertures coinciding with the approximate size of small gaseous molecules such as CO2 and N2 are interesting candidates for adsorbents with swing adsorption technologies due to their molecular sieving capabilities and otherwise attractive properties. These sieving capabilities are dependent on the energy barriers of diffusion between the zeolite pores, which can be fine-tuned by altering the framework composition. READ MORE
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10. Kinetic Monte Carlo modeling of precipitation processes in binary alloys
Abstract : .... READ MORE