Sökning: "hydrogen dynamics."
Visar resultat 1 - 5 av 215 avhandlingar innehållade orden hydrogen dynamics..
1. Ab initio Lattice Dynamics : Hydrogen-dense and Other Materials
Sammanfattning : This thesis presents a theoretical study of materials under high pressure using ab initio lattice dynamics based on density functional theory and density functional perturbation theory using both super-cell and linear response approach. Ab initio lattice dynamics using super-cell approach is applied to compare our theoretical predictions with experimental findings. LÄS MER
2. Hydrogen Storage Materials : Design, Catalysis, Thermodynamics, Structure and Optics
Sammanfattning : Hydrogen is abundant, uniformly distributed throughout the Earth's surface and its oxidation product (water) is environmentally benign. Owing to these features, it is considered as an ideal synthetic fuel for a new world energetic matrix (renewable, secure and environmentally friendly) that could allow a sustainable future development. LÄS MER
3. Hydrogen in the European energy system - The cost dynamics and the value of time-shifting electricity generation
Sammanfattning : If the European Union is to become climate-neutral by Year 2050, as envisioned in the European Green Deal, the European energy system must undergo an unprecedented transformation towards eliminating its carbon emissions. For this transition, renewable electricity plays a central role, not only in replacing the current fossil-based electricity generation, but also in promoting the electrification of other sectors, such as transport and industry, sectors which are currently based on fossil fuels. LÄS MER
4. Protein-water interactions studied by molecular dynamics simulations
Sammanfattning : Most proteins have evolved to function optimally in aqueous environments, and the interactions between protein and water therefore play a fundamental role in the stability, dynamics, and function of proteins. Although we understand many details of water, we understand much less about the protein-water interface. LÄS MER
5. Metal Hydrogen Interaction and Structural Characterization of Amorphous Materials from first principles
Sammanfattning : In this thesis, first-principles calculations based on density functional theory have been employed to investigate metal hydrogen interaction in transition, p-block and rare earth metals. Furthermore, the accuracy of the stochastic quenching method was tested in describing the structure of amorphous Fe(1-x)Zrx. LÄS MER