Sökning: "chemical modelling"
Visar resultat 1 - 5 av 565 avhandlingar innehållade orden chemical modelling.
1. Catalytic Upgrading of Waste Oils to Advanced Biofuels – Deactivation and Kinetic Modelling Study
Sammanfattning : The demand for liquid hydrocarbons as transportation fuels is enormous and ever growing. Advanced biofuels is one of the promising solutions to keep pace with the global transition to cleaner energy by reducing greenhouse gas emissions from the transport sector. LÄS MER
2. Multiscale modelling of total pressure effects on complete methane oxidation over Pd/Al2O3
Sammanfattning : The models used in heterogeneous catalysis are becoming more advanced and the literature shows an increased interest in incorporating the atomistic scale into microkinetics. Coupling kinetics based on first-principles calculations to macroscopic effects can pave the way towards more comprehensive modelling methods and to tailored catalyst designs. LÄS MER
3. Modelling Chemical Reactions : Theoretical Investigations of Organic Rearrangement Reactions
Sammanfattning : Chemical reactions are ubiquitous and very important for life and many other processes taking place on earth. In both theoretical and experimental studies of reactivity a transition state is often used to rationalise the outcome of such studies. LÄS MER
4. Parameter estimation in heterogeneous catalysis
Sammanfattning : The detailed modelling of heterogeneous catalytic systems is challenging due to the unknown nature of new catalytic materials as well as the often required transient nature of the resulting models. Thus, this thesis deals with the methodologies involved in the kinetic modelling of heterogeneous catalysis and in particular NOx reduction systems. LÄS MER
5. Partial methane oxidation from electronic structure calculations
Sammanfattning : Investigating catalytic reactions with computational methods is a powerful approach to understand fundamental aspects of catalytic reactions and find ways to guide catalytic design. Partial methane oxidation is one example of a reaction with intriguing challenges, where a detailed atomistic approach may help to unravel the bottlenecks of this, as of yet, inefficient reaction. LÄS MER