Search for dissertations about: "structure diffusion"

Showing result 1 - 5 of 530 swedish dissertations containing the words structure diffusion.

2. 1. Insights into Materials Properties from Ab Initio Theory : Diffusion, Adsorption, Catalysis & Structure

   Author : Andreas Blomqvist; Rajeev Ahuja; Christopher Wolverton; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Molecular dynamics; Diffusion; Catalysis; Adsorption; Random structure search; Hydrogen-storage materials; Phase-change materials; Defects and diffusion; Defekter och diffusion; Surfaces and interfaces; Ytor och mellanytor; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Abstract : In this thesis, density functional theory (DFT) calculations and DFT based ab initio molecular dynamics simulations have been employed in order to gain insights into materials properties like diffusion, adsorption, catalysis, and structure. In transition metals, absorbed hydrogen atoms self-trap due to localization of metal d-electrons. READ MORE

4. 2. Energy Storage Materials: Insights From ab Initio Theory : Diffusion, Structure, Thermodynamics and Design

   Author : Rafael Barros Neves de Araújo; Rajeev Ahuja; Graeme Henkelman; Uppsala universitet; []
   Keywords : Density Functional Theory; Defects Diffusion; Thermodynamics and Batteries.;

   Abstract : The development of science and technology have provided a lifestyle completely dependent on energy consumption. Devices such as computers and mobile phones are good examples of how our daily life depends on electric energy. READ MORE

5. 3. NMR studies of the amyloid beta-peptide

   Author : Jens Danielsson; Astrid Gräslund; Chris Dobson; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NMR; amyloid beta peptide; structure; metal interaction; diffusion; Biophysics; Biofysik;

   Abstract : The Amyloid beta peptide (Ab) is related to Alzheimer’s disease and is suggested to be the molecular pathogenic species of the disease, probably through the neurotoxic effect of Ab oligomers. Here the results from biophysical studies of Ab and fragments thereof, are presented. READ MORE

6. 4. DIFFUSION OF IONS IN WOOD

   Author : Reddysuresh Kolavali; Chalmers tekniska högskola; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; lithium chloride; impregnation; diffusion; Norway spruce; local concentration profiles; experimental methodology; micro-cracks; wood; Donnan effect;

   Abstract : Wood sourced from well managed plantations or forests, is a renewable material with many advantages over non-renewable (fossil) material, and also wood lignocelluloses are the only type of biomass that is a seasonal-independent product. In addition to direct utilization as a building material, major uses of wood are currently for making pulp and paper products, and fuel. READ MORE

7. 5. Structural, Electronic and Mechanical Properties of Advanced Functional Materials

   Author : Muhammad Ramzan; Rajeev Ahuja; S. K. Saxena; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; DFT; Hydrogen storage; Rechargeable batteries; Amorphization; Electronic structure; Crystal strcuture; Molecular dynamics; Diffusion; Intercalation voltage; High pressure; MAX phases; Mechanical properties; Optical properties; Phase change memory; Spintronics; Magnetism; Correlation effects; Band structure; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Abstract : The search for alternate and renewable energy resources as well as the efficient use of energy and development of such systems that can help to save the energy consumption is needed because of exponential growth in world population, limited conventional fossil fuel resources, and to meet the increasing demand of clean and environment friendly substitutes. Hydrogen being the simplest, most abundant and clean energy carrier has the potential to fulfill some of these requirements provided the development of efficient, safe and durable systems for its production, storage and usage. READ MORE