Search for dissertations about: "disordered structure"

Showing result 6 - 10 of 159 swedish dissertations containing the words disordered structure.

  2. 6. 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. 7. Transmembrane Proteins and Protein Structure Prediction : What we can learn from Computational Methods

    Author : John Lamb; Arne Elofsson; Paolo Marcatili; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; protein structure prediction; contact prediction; transmembrane protein; topology prediction; machine learning; Biochemistry towards Bioinformatics; biokemi med inriktning mot bioinformatik;

    Abstract : A protein’s 3D-structure is essential to understand how proteins function and interact and how biochemical processes proceed in organic life. Despite the advancement in experimental methods, it remains expensive and time-consuming to determine protein structure experimentally. READ MORE

  5. 8. Modeling and simulation of intrinsically disordered proteins

    Author : Joao Henriques; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Intrinsically disordered proteins; Coarse-grained models; Atomistic models; Metropolis Monte Carlo simulations; Molecular dynamics simulations; Sampling; Conformational analysis; Charge regulation; Surface adsorption;

    Abstract : This work is primarily about the development, validation and application of computer simulation models for intrinsically disordered proteins, both in solution and in the presence of uniformly charged, ideal surfaces. The models in question are either coarse-grained or atomistic in nature, and their applications are dependent on the specific purpose of each study. READ MORE

  6. 9. Microstructural Evolution In As-cast Alloys during Plastic Deformation

    Author : Mitra Basirat; Pär Jönsson; Hasse Fredriksson; Jacques Lacaze; KTH; []
    Keywords : plastic deformation; compression test; recrystallization; deformation band; As-cast; microsegregation; carbide dissolution; disordered structure; order disorder transformation; twining; steel; β brass; copper; SRA - E-Science SeRC ; SRA - E-vetenskap SeRC ;

    Abstract : The effect of deformation on microstructural changes in metals and alloys is the subject of considerable practical interest. The ultimate goal is to control, improve and optimize the microstructure and texture of the finished products produced by metal forming operations. READ MORE

  7. 10. Cluster model of disordered systems : application to doped semiconductors and a simple model polymer

    Author : Rolf G. Riklund; Linköpings universitet; []
    Keywords : ;

    Abstract : In this thesis we study with an extended cluster model calculation the combined effect of disorder and electron-electron interaction on the electronic structure of doped semiconductors and a simple model polymer chain. First a one-band model using a Hartree calculation is compared to other authors result for the impurity band using less realistic Hamiltonians. READ MORE