Sökning: "Solvent models"

Visar resultat 6 - 10 av 62 avhandlingar innehållade orden Solvent models.

  1. 6. Prediction, modeling, and refinement of protein structure

    Författare :Per Larsson; Arne Elofsson; Erik Lindahl; Barry Honig; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Protein structure prediction; Multiple alignments; Quality assessment; Molecular dynamics; Implicit solvent; Refinement; Bioinformatics; Bioinformatik; Bioinformatics; Bioinformatik; Statistical mechanics; Statistisk mekanik; Biochemistry; biokemi;

    Sammanfattning : Accurate predictions of protein structure are important for understanding many processes in cells. The interactions that govern protein folding and structure are complex, and still far from completely understood. However, progress is being made in many areas. Here, efforts to improve the overall quality of protein structure models are described. LÄS MER

  3. 7. Mass transfer during isothermal drying of a porous solid containing multicomponent liquid mixtures

    Författare :Rafael Gamero; KTH; []
    Nyckelord :internal mass transfer; capillary flow; multicomponent; diffusion; solvent mixtures;

    Sammanfattning : Mass transfer in a porous solid, partially saturated with asingle solvent and multicomponent liquid mixtures, has beenexperimentally and theoretically studied. A porous materialcontaining single liquids and mixtures of organic solvents wasisothermally dried. LÄS MER

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

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

    Sammanfattning : 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. LÄS MER

  5. 9. Theoretical Design of Molecular Photonic Materials

    Författare :Yanhua Wang; Yi Luo; David Beljonne; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Optical property; Molecular material; Solvent environment; Nuclear vibrations; Aggregation effect; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : This thesis presents a theoretical study on optical properties of molecular materials. Special emphasis has been put on the influence of solvent environment, nuclear vibrations, and aggregation effects on molecular properties like linear and nonlinear polarizabilities, one- and two-photon absorption probabilities. LÄS MER

  7. 10. Nuclear Magnetic Relaxation Dispersion and Pulsed-Gradient Spin Echo Studies of Biomolecular Solutions and Amphiphilic Liquid Crystals

    Författare :Haukur Jóhannesson; Biofysikalisk kemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; stretched dispersion; DNA hydration; solvent dynamics; NMRD; Random flight simulation; PGSE; Diffusion; Nematic phase; NMR; Amphiphilic liquid crystals; Physical chemistry; Fysikalisk kemi;

    Sammanfattning : Biomolecular solutions and amphiphilic liquid crystals are studied by Nuclear Magnetic Resonance Dispersion (NMRD) and Pulsed-Gradient Spin Echo (PGSE) respectively. A random-flight simulation is performed to obtain the obstructing factors for self-diffusion of small molecules in macrofluids. LÄS MER