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Showing result 1 - 5 of 53 swedish dissertations matching the above criteria.

  2. 1. Water-Metal Surfaces : Insights from core-level spectroscopy and density functional theory

    Author : Theanne Schiros; Anders Nilsson; John Hemminger; Stockholms universitet; []
    Keywords : water; hydroxyl; metal; surfaces; x-ray spectroscopy; density functional theory; bonding; fuel cell; kemisk fysik; Chemical Physics;

    Abstract : Computational methods are combined with synchrotron-based techniques to analyze the structure and bonding of water and water plus hydroxyl at metal surfaces under UHV and at near-ambient conditions. Water-metal interaction plays a crucial role in a multitude of cosmic, atmospheric and biological phenomena as well as heterogeneous catalysis, electrochemistry and corrosion. READ MORE

  4. 2. Core Level Spectroscopy of Water and Ice

    Author : Dennis Nordlund; Anders Nilsson; Martin Wolf; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; x-ray adsorption spectroscopy; photoemission spectroscopy; x-ray photoelectron spectroscopy; platinum; x-ray emission spectroscopy; density functional theory; hydrogen-bonded; H-bond; water; ice; electronic structure; excited state dynamics; proton dynamics; water adsorption; liquid water; Physics; Fysik;

    Abstract : A core level spectroscopy study of ice and water is presented in this thesis. Combining a number of experiments and spectrum calculations based on density functional theory, changes in the local valence electronic structure are shown to be sensitive to the local H-bonding configurations. READ MORE

  5. 3. Catalytic Water Production from First-Principles Calculations

    Author : Gustav Karlberg; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; platinum; Monte Carlo; first-principles; hydroxyl; transition metals; density functional theory DFT ; Metropolis; oxygen; water; water production reaction; hydrogen;

    Abstract : The main subject of this thesis is the catalytic water production reaction on metal surfaces. This reaction is of great current interest due to its importance in fuel cells, a clean and efficient way to convert chemical energy into electrical. READ MORE

  6. 4. Maturation of Clay Seals in Deep Bore Holes for Disposal of Radioactive waste : Theory and Experiments

    Author : Ting Yang; Luleå tekniska universitet; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; high-level radioactive waste; HLW; very deep borehole; VDH; disposal; saturation degree; water transport; maturation; model; shear strength; hydraulic conductivity; swelling pressure; homogenization; Geoteknik; Soil Mechanics;

    Abstract : KBS-3 and very deep borehole (VDH) concepts are two major types of long-term geologicaldisposal methods for high-level radioactive waste (HLW) isolating from the biosphere. TheKBS-3V concept for isolating the HLW at the depth of 400-500 m, is the officially proposedoption in Sweden and has been the subject of considerable research in the past few decades,while the VDH concept was considered as an option in the 1950s but later became discouragedbecause of insufficient experience in drilling technology. READ MORE

  7. 5. Interfacial properties of calcium montmorillonite in aqueous solutions : Density functional theory and classical molecular dynamics studies on the electric double layer

    Author : Guomin Yang; Göran Lindbergh; Ivars Neretnieks; Michael Holmboe; Jan Forsman; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Clay minerals; Bentonite; density functional theory; molecular dynamics; GROMACS; electric double layer; electrolytes; ionic liquids; primitive model; CLAYFF forcefield.; Chemical Engineering; Kemiteknik;

    Abstract : The swelling properties of Bentonite are highly affected by clay content and the clay-water interactions that arise from the ion distribution in the diffuse double layer formed near the charged montmorillonite (or smectite) surfaces. Existing continuum models describing the electric double layers, such as classical Poisson-Boltzmann and DLVO theory, ignore the ion-ion correlations, which are especially important for multivalent ions at high surface charge and ionic strength. READ MORE