Sökning: "hydrogen dynamics."

Visar resultat 1 - 5 av 215 avhandlingar innehållade orden hydrogen dynamics..

1. 1. Ab initio Lattice Dynamics : Hydrogen-dense and Other Materials

   Författare :Duck Young Kim; Rajeev Ahuja; Richard Needs; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Density functional perturbation theory; Hydrogen-dense materials; Phase transition; High pressure; Ab initio lattice dynamics; Superconductivity; Quasi-particle approximation; Physics; Fysik;

   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

3. 2. Hydrogen Storage Materials : Design, Catalysis, Thermodynamics, Structure and Optics

   Författare :Carlos Moysés Graça Araújo; Rajeev Ahuja; Ole Martin Løvvik; Uppsala universitet; []
   Nyckelord :Materials science; Hydrogen-storage materials; Density functional theory; Molecular dynamics; Catalysis; Thermodynamics; Optics; Materialvetenskap;

   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

4. 3. Hydrogen in the European energy system - The cost dynamics and the value of time-shifting electricity generation

   Författare :Simon Öberg; Chalmers tekniska högskola; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; cost; energy systems modeling; Hydrogen; gas turbine; system dynamics; time-shifting;

   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

5. 4. Protein-water interactions studied by molecular dynamics simulations

   Författare :Filip Persson; Biofysikalisk kemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; MD simulations; NMR nuclear magnetic resonance ; MRD; water dynamics; protein dynamics; protein hydration; Amide hydrogen exchange; Internal water; compressibility;

   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

7. 5. Metal Hydrogen Interaction and Structural Characterization of Amorphous Materials from first principles

   Författare :Robert Johansson; Ralph Scheicher; Olle Eriksson; Rajeev Ahuja; Peter Mohn; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; hydrogen; vanadium; zintl; laves; strain; diffusion; amorphous; dft; molecular dynamics; md; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   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