Search for dissertations about: "computational material sciences"

Showing result 1 - 5 of 200 swedish dissertations containing the words computational material sciences.

  2. 1. Computational Studies of Chemical Interactions: Molecules, Surfaces and Copper Corrosion

    Author : Joakim Halldin Stenlid; Tore Brinck; Thomas Bligaard; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; computational chemistry; density functional theory; chemical interactions; reactivity descriptors; copper corrosion; surface and materials science; nucleophilic substitution reactions; heterogeneous catalysis; transition metal oxides; nanotechnology; beräkningskemi; täthetsfunktionalteori; kemiska interaktioner; reaktivitetsdeskriptorer; kopparkorrosion; yt- och materialvetenskap; nukleofila substitutionsreaktioner; heterogen katalys; överångsmetalloxider; nanoteknologi; Kemi; Chemistry;

    Abstract : The chemical bond – a corner stone in science and a prerequisite for life – is the focus of this thesis. Fundamental and applied aspects of chemical bonding are covered including the development of new computational methods for the characterization and rationalization of chemical interactions. READ MORE

  4. 2. Inverse and optimization problems in electromagnetics -- a finite-element method perspective

    Author : JOHAN WINGES; Chalmers tekniska högskola; []
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; microwave measurements; computational electromagnetics; finite element method; optimization; inductive power transfer; compressed sensing; wireless power; brick-tetrahedron hybrid; parameter estimation; inverse problems;

    Abstract : In this thesis, a selection of inverse and optimization problems are studied where the finite element method (FEM) serves as a comprehensive tool to solve electromagnetic field problems that lack an analytic solution. The inverse problems are typically formulated in terms of an optimization problem where the misfit between a measurement and the corresponding result of a computational model is minimized. READ MORE

  5. 3. Designing Everyday Computational Things

    Author : Johan Redström; Göteborgs universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; human-computer interaction; interaction design; design research; experimental design; ubiquitous computing; aesthetics;

    Abstract : The prospect of ubiquitous computing in everyday life urges us to raise basic design issues pertaining to how we will live with, and not only use, computers. To design for everyday life involves much more than enabling people to accomplish certain tasks more effectively, and therefore, traditional approaches to human-computer interaction that focus on usability are not sufïcient. READ MORE

  6. 4. On computational homogenization of gradient crystal inelasticity

    Author : Kristoffer Carlsson; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; computational homogenization; gradient theory; multiscale modeling; crystal plasticity;

    Abstract : Crystal inelasticity is the main modeling technique employed to study the mechanical behavior of polycrystalline metallic materials. This class of models has the capability to represent micromechanical phenomena such as plastic slip, grain boundary interactions, and dislocation pile-up. READ MORE

  7. 5. Partial methane oxidation from electronic structure calculations

    Author : Adam Arvidsson; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; ZSM-5 zeolite; density functional theory; microkinetic modelling; Mo6S8 cluster; partial methane oxidation;

    Abstract : Investigating catalytic reactions with computational methods is a powerful approach to understand fundamental aspects of catalytic reactions and find ways to guide catalytic design. Partial methane oxidation is one example of a reaction with intriguing challenges, where a detailed atomistic approach may help to unravel the bottlenecks of this, as of yet, inefficient reaction. READ MORE