Sökning: "kinetic Monte Carlo"
Visar resultat 1 - 5 av 47 avhandlingar innehållade orden kinetic Monte Carlo.
Sammanfattning : In this thesis we focus on the modelling and simulation of organic electronic devices, investigating their structural and electronic properties. Organic devices have attracted great interest for their innovative properties, but their functioning still represent a theoretical and technological challenge. LÄS MER
Sammanfattning : Performing detailed simulations of plasma kinetic diffusion is a challenging task and currently requires the largest computational facilities in the world. The reason for this is that, the physics in a confined heated plasma occur on a broad range of temporal and spatial scales. LÄS MER
3. Fundamental Studies of Catalytic NOx Removal - Micro Kinetic Modelling, Monte Carlo Simulations and Flow Reactor Experiments
Sammanfattning : It is essential to decrease the CO2 emissions from vehicles, since CO2 is a greenhouse gas. One way to improve fuel economy and decrease CO2 emissions, is to run the engine with oxygen excess, so-called lean-burn operation. However, a major problem here is the reduction of the NOx in a lean atmosphere. LÄS MER
Sammanfattning : 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. LÄS MER
5. Multiscale Modeling of Molecular Sieving in LTA-type Zeolites : From the Quantum Level to the Macroscopic
Sammanfattning : 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. LÄS MER