Search for dissertations about: "non-periodic boundary conditions"

Found 4 swedish dissertations containing the words non-periodic boundary conditions.

  2. 1. A Theoretical Investigation of the Octapeptide Region in the Human Prion Protein

    Author : Eva-Stina Riihimäki; Lars Kloo; José Manuel Martínez; Francisco Javier Luque Garriga; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; prion protein; copper; octapeptide; structure; force field parameters; coordination; non-periodic boundary conditions; Inorganic chemistry; Oorganisk kemi;

    Abstract : Den kopparbindande egenskapen hos prionproteiner är sannolikt kopplad till proteinets funtion. Det mänskliga prionproteinet innehåller ett kopparbindande oktapeptidområde, där PHGGGWGQ-sekvensen upprepas fyra gånger i följd. READ MORE

  4. 2. Fast methods for electrostatic calculations in molecular dynamics simulations

    Author : Davood Saffar Shamshirgar; Anna-Karin Tornberg; Berk Hess; Robert Krasny; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Tillämpad matematik och beräkningsmatematik; Applied and Computational Mathematics;

    Abstract : This thesis deals with fast and efficient methods for electrostatic calculations with application in molecular dynamics simulations. The electrostatic calculations are often the most expensive part of MD simulations of charged particles. Therefore, fast and efficient algorithms are required to accelerate these calculations. READ MORE

  5. 3. High-Performance Finite Element Methods : with Application to Simulation of Diffusion MRI and Vertical Axis Wind Turbines

    Author : Van-Dang Nguyen; Johan Hoffman; Johan Jansson; Axel Målqvist; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; High performance finite element method; computational diffusion MRI; turbulent flow; vertical axis wind turbine.; Computer Science; Datalogi;

    Abstract : The finite element methods (FEM) have been developed over decades, and together with the growth of computer engineering, they become more and more important in solving large-scale problems in science and industry. The objective of this thesis is to develop high-performance finite element methods (HP-FEM), with two main applications in mind: computational diffusion magnetic resonance imaging (MRI), and simulation of the turbulent flow past a vertical axis wind turbine (VAWT). READ MORE

  6. 4. On Computational Homogenization of Fluid-filled Porous Materials

    Author : Carl Sandström; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; homogenization; Darcy flow; porous materials; multiscale modeling; Stokes flow;

    Abstract : Porous materials are present in many natural as well as engineered structures. Engineering examples include filters, sanitary products and foams while examples of natural occurrences are oil reservoirs and biological tissue. READ MORE