Search for dissertations about: "liquid_water"

Showing result 1 - 5 of 89 swedish dissertations containing the word liquid_water.

  2. 1. Structure, Dynamics and Thermodynamics of Liquid Water : Insights from Molecular Simulations

    Author : Kjartan Thor Wikfeldt; Lars G. M. Pettersson; Francesco Sciortino; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Liquid water; supercooled water; diffraction; structure modeling; molecular dynamics; x-ray spectroscopy; EXAFS; SAXS; Physics; Fysik; Theoretical Physics; teoretisk fysik;

    Abstract : Water is a complex liquid with many unusual properties. Our understanding of its physical, chemical and biological properties is greatly advanced after a century of dedicated research but there are still many unresolved questions. READ MORE

  4. 2. Molecular structure and dynamics of liquid water : Simulations complementing experiments

    Author : Daniel Schlesinger; Lars G. M. Pettersson; Paola Gallo; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; liquid water; supercooled water; molecular simulation; evaporative cooling; teoretisk fysik; Theoretical Physics;

    Abstract : Water is abundant on earth and in the atmosphere and the most crucial liquid for life as we know it. It has been subject to rather intense research since more than a century and still holds secrets about its molecular structure and dynamics, particularly in the supercooled state, i. e. the metastable liquid below its melting point. READ MORE

  5. 3. Probing unoccupied electronic states in aqueous solutions

    Author : Lars-Åke Näslund; Anders Nilsson; Hendrik Bluhm; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; x-ray absorption; x-ray absorption spectroscopy; XAS; NEXAFS; water; liquid water; aqueous solution; hydrogen bond; hydrogen bond network; local geometry; Physics; Fysik;

    Abstract : Water is one of the most common compounds on earth and is essential for all biological activities. Water has, however, been a mystery for many years due to the large number of unusual chemical and physical properties, e.g. decreased volume during melting and maximum density at 4 °C. READ MORE

  6. 4. 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

  7. 5. Algorithms for Molecular Dynamics Simulations

    Author : Fredrik Hedman; Aatto Laaksonen; Tom Darden; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; MD; first principles molecular dynamics; quantum mechanics; liquid water; parallel algorithm; data parallel; MPI; Coulombic interaction; Ewald summation; nonuniform fast Fourier transform; FFT; FFTW; NFFT; ENUF; Physical chemistry; Fysikalisk kemi;

    Abstract : Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A perspective on the field of parallel MD simulations is given. Hardware and software aspects are characterized and the interplay between the two is briefly discussed. READ MORE