Search for dissertations about: "ab initio DFT modeling"
Showing result 1 - 5 of 17 swedish dissertations containing the words ab initio DFT modeling.
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1. Ionic and electronic transport in electrochemical and polymer based systems
Abstract : Electrochemical systems, which rely on coupled phenomena of the chemical change and electricity, have been utilized for development an interface between biological systems and conventional electronics. The development and detailed understanding of the operation mechanism of such interfaces have a great importance to many fields within life science and conventional electronics. READ MORE
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2. Quantum aspects of hydrogen in metals and oxides from density-functional calculations
Abstract : Atomic hydrogen dissolved in a solid or adsorbed on a solid surfacedisplays many remarkable features, and is a subject ofgreat technological interest.An increased understanding of hydrogen/solid systems can supportthe development of areas as diverse asproton exchange membranes for fuel cells,heterogeneous catalysis, and growth of semiconductor devices. READ MORE
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3. Ab initio driven modeling of advanced nuclear fuels
Abstract : 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. READ MORE
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4. Theoretical modeling of molar volume and thermal expansion
Abstract : 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. READ MORE
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5. 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