Sökning: "ab initio modeling"
Visar resultat 1 - 5 av 46 avhandlingar innehållade orden ab initio modeling.
1. Metal film growth on weakly-interacting substrates : Multiscale modeling
Sammanfattning : Thin films are nanoscale layers of material used to functionalize surfaces or to serve as building blocks in more complex devices. In recent years, thin metal films have become vital for modern devices within, e.g. LÄS MER
2. Ab initio driven modeling of advanced nuclear fuels
Sammanfattning : With the development of clean energy sources such as nuclear power, it has become more important to use advanced nuclear fuels to improve economic efficiency and expand safety margins. Thanks to the high fissile density, high thermal conductivity, and high melting point, uranium nitride and uranium silicide have been considered accident tolerant or high-performance fuels for commercial light water reactors and for future generation reactor systems. LÄS MER
3. Ab initio modeling of xanthate adsorption on ZnS surfaces
Sammanfattning : Modeling surface adsorption requires systems of hundreds of atoms. To model such systems at an ab initio level successfully, we need to avoid traditional quantum chemical methods. LÄS MER
4. Theoretical and Experimental Studies of Electrode and Electrolyte Processes in Industrial Electrosynthesis
Sammanfattning : Heterogeneous electrocatalysis is the usage of solid materials to decrease the amount of energy needed to produce chemicals using electricity. It is of core importance for modern life, as it enables production of chemicals, such as chlorine gas and sodium chlorate, needed for e.g. materials and pharmaceuticals production. LÄS MER
5. Theoretical modeling of molar volume and thermal expansion
Sammanfattning : Combination of the Calphad method and theoretical calculations provides new possibilities for the study of materials science. This work is a part of the efforts within the CCT project (Centre of Computational Thermodynamics) to combine these methods to facilitate modeling and to extend the thermodynamic databases with critically assessed volume data. LÄS MER
