Sökning: "linear dynamics"

Visar resultat 16 - 20 av 572 avhandlingar innehållade orden linear dynamics.

  1. 16. On the Dynamics of Porous Media - Application to Road and Railway Structures

    Författare :Bernd Lenhof; Chalmers tekniska högskola; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; poromechanics; dynamics; railway; multiphasic mixture; hydro-mechanical modeling; internal erosion; road; porous media;

    Sammanfattning : Load-bearing road and railway structures normally consist of layers of particulate porous materials, often with bitumen-based binders. The layered system is subjected to dynamic loading from traffic, which inevitably causes material deterioration that enhances permanent surface deformation. LÄS MER

  3. 17. Structure and Dynamics of Core-Excited Species

    Författare :Oksana Travnikova; Maria Novella Piancastelli; Svante Svensson; Denis Ceolin; Pascal Lablanqui; Uppsala universitet; []
    Nyckelord :Physics; Synchrotron radiation; X-ray Photoelectron Spectroscopy XPS ; X-ray Absorption Spectroscopy XAS ; Resonant Auger Spectroscopy RAS ; Auger Electron Spectroscopy AES ; Energy-Selected Auger Electron PhotoIon COincidence ES-AEPICO ; core excitation; core ionization; linear free energy relationships LFER ; molecular-field splitting; substituent effects; nuclear dynamics; isomerization; Cl2; N2O; methane derivatives; allene; acetylacetone; Fysik;

    Sammanfattning : In this thesis we have performed core-electron spectroscopy studies of gas phase molecular systems starting with smaller diatomic, continuing with triatomic and extending our research to more complex polyatomic ones. We can subdivide the results presented here into two categories: the first one focusing on electronic fine structure and effect of the chemical bonds on molecular core-levels and the other one dealing with nuclear dynamics induced by creation of a core hole. LÄS MER

  4. 18. Advances in Ligand Binding Predictions using Molecular Dynamics Simulations

    Författare :Henrik Keränen; Johan Åqvist; Jordi Villà i Freixa; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; free-energy perturbation; molecular dynamics; ligand binding; free-energy perturbation; linear interaction energy; binding free-energy; homology modeling; virtual screening; alanine scanning; amino acid mutagenesis; hERG; GPCR; adenosine receptor; serotonin receptor; BRICHOS; cruzain;

    Sammanfattning : Biochemical processes all involve associations and dissociations of chemical entities. Understanding these is of substantial importance for many modern pharmaceutical applications. In this thesis, longstanding problems with regard to ligand binding are treated with computational methods, applied to proteins of key pharmaceutical importance. LÄS MER

  5. 19. Ligand binding and enzyme catalysis studied by molecular dynamics simulations

    Författare :Tomas Hansson; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular biology; molecular dynamics simulation; free energy; linear response; drug design; empirical valence bond; HIV protease; protein tyrosine phosphatase; Molekylärbiologi; Molecular biology; Molekylärbiologi; molekylärbiologi; Molecular Biology;

    Sammanfattning : Molecular dynamics simulations and free energy calculations can be applied to biomolecular systems to predict ligand binding affinities. Combined with hybrid quantum-classical potential energy surfaces, such computations can also be used to probe enzymatic catalysis mechanisms. LÄS MER

  7. 20. Angular dynamics of non-spherical particles in linear flows related to production of biobased materials

    Författare :Tomas Rosén; Fredrik Lundell; Daniel Söderberg; Minh Do-Quang; Jason E. Butler; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Fluid mechanics; dispersed particle flows; inertia; non-linear dynamics; rotary diffusion; characterization techniques;

    Sammanfattning : Dispersed particle flows are encountered in many biological, geophysical but also in industrial situations, e.g. during processing of materials. In these flows, the particles usually are non-spherical and their angular dynamics play a crucial role for the final material properties. LÄS MER