Search for dissertations about: "Dielectric continuum model"

Showing result 1 - 5 of 11 swedish dissertations containing the words Dielectric continuum model.

  2. 1. Statistical Mechanical Studies of Aqueous solutions and Biomolecular Systems

    Author : Fernando Luis Barroso Da Silva; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; highly charged macromolecules; dielectric discontinuity; dissociation constant; Tanford-Kirkwood model; protein mutation; electrostatic interactions; chemical potential; titration; biomolecules; computer simulations; radial distribution function; electrolyte solutions; continuum model.; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi;

    Abstract : This thesis is concerned with theoretical studies of aqueous solutions and biomolecular systems. Part of the present work is to understand equilibrium solvent and solute properties, while the other part is to study processes that occur in these solutions. READ MORE

  4. 2. Solubility Modelling in Condensed Matter. Dielectric Continuum Theory and Nonlinear Response

    Author : Lars Sandberg; KTH; []
    Keywords : Dielectric saturation; modified Langevin-Debye theory; screened Coulomb potential; electrostriction; implicit solvation model; hydration free energy; hydrophobicity; partition coefficient; pKa; biomolecular titration.;

    Abstract : .... READ MORE

  5. 3. Double Layer Forces: the Role of Molecular Solvents

    Author : Luis Pegado; Fysikalisk kemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Dielectric continuum model; molecular solvent; Stockmayer fluid; electrical double layer; ion-ion correlations; Monte Carlo simulations; thermodynamic modeling; pressure curves; interaction free energy; packing effects;

    Abstract : The dielectric continuum model has rightfully been and continues to be a major workhorse for theory and modelling in Surface and Colloid Chemistry. Due to the implicit description of water, entering only as a scaling constant for charge-charge interactions, one would not expect it to work for short distances. READ MORE

  6. 4. Theoretical Studies of Simple Polar Fluids

    Author : Joakim Stenhammar; Fysikalisk kemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Polar fluids; Dielectric theory; van der Waals forces; Molecular simulation;

    Abstract : Fluids composed of dipolar molecules are ubiquitous in nature, with water being the most prominent example. Due to their great importance and large complexity, a basic scientific understanding of the structure and thermodynamics of polar fluids is essential. READ MORE

  7. 5. Theoretical Investigations of the Role of Ion-Ion Correlations and Ion-Specific Interactions in Electric Double Layers

    Author : Erik Wernersson; Göteborgs universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Electric double layers; Electrolyte solutions; Ion-ion correlations; Dispersion forces; Colloidal interactions; Charge inversion; Continuum models;

    Abstract : Electric double layers are ubiquitous, arising in some form in almost every situation involving an interface with an aqueous electrolyte solution. In order to gain insight into the behavior of electrolytes and electric double layers, simple models of bulk and inhomogeneous electrolyte solutions are considered in this thesis. READ MORE