Sökning: "water solvation"

Visar resultat 1 - 5 av 56 avhandlingar innehållade orden water solvation.

  1. 1. Cation Solvation in Water and Acetonitrile from Theoretical Calculations

    Författare :Daniel Spångberg; Kersti Hermansson; Philippe Bopp; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Inorganic chemistry; molecular dynamics; ab initio; lithium; sodium; magnesium; aluminum; metal ion; water; acetonitrile; solution; solvation; Oorganisk kemi; Inorganic chemistry; Oorganisk kemi;

    Sammanfattning : Metal ions solvated in aqueous, non-aqueous, and mixtures of solvents occur in many chemical contexts, for example in electrochemical applications and solvent separation. Solvated ions appear in high concentration in the living organisms, where their presence or absence can fundamentally alter the functions of life. LÄS MER

  2. 2. Core Level Spectroscopy of Water and Ice

    Författare :Dennis Nordlund; Anders Nilsson; Martin Wolf; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; 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;

    Sammanfattning : 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. LÄS MER

  3. 3. Classical and Car-Parrinello Molecular Dynamics Simulations of Polyvalent Metal Ions in Water

    Författare :Sami Amira; Kersti Hermansson; Imre Bako; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Inorganic chemistry; Car-Parrinello molecular dynamics simulations; ab initio calculations; ion; copper; aluminium; metal ion; water; aqueous solution; solvation; Oorganisk kemi; Inorganic chemistry; Oorganisk kemi;

    Sammanfattning : The aqueous solvation of metal ions is one of the long-standing and complex problems in chemistry, with implications for and applications in a broad range of biochemical and electrochemical systems, where water is the all-pervasive medium.This thesis describes computer simulations of Al3+(aq), Fe2+(aq), Fe3+(aq) and Cu2+(aq). LÄS MER

  4. 4. Water and protein solutions studied by field-dependent magnetic relaxation

    Författare :Kristofer Modig; Biofysikalisk kemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; relaxation; protein solvation; protein dynamics; protein denaturation; oxytocin; magnetic relaxation dispersion; nuclear magnetic resonance; lipid-binding protein; hydration; beta-lactoglobulin; BPTI; shielding anisotropy; water; Molecular biophysics; Molekylär biofysik;

    Sammanfattning : In the work presented, nuclear magnetic resonance (NMR) relaxation is used to study wide range of systems. The thesis concerns solvent interactions studied with relaxation techniques that involve measurements at many fields, which allows the separation of individual relaxation mechanisms. LÄS MER

  5. 5. Solvation properties of proteins in membranes

    Författare :Anna CV Johansson; Erik Lindahl; Mounir Tarek; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; membrane protein; lipid bilayer; free energy; solvation; insertion; molecular dynamics simulations; protein mass fraction; Theoretical chemistry; Teoretisk kemi; Biochemistry; biokemi;

    Sammanfattning : Knowledge about the insertion and stabilization of membrane proteins is a key step towards understanding their function and enabling membrane protein design. Transmembrane helices are normally quite hydrophobic to insert efficiently, but there are many exceptions with unfavorable polar or titratable residues. LÄS MER