Search for dissertations about: "chemical reactions"

Showing result 1 - 5 of 1044 swedish dissertations containing the words chemical reactions.

  1. 1. Modelling Chemical Reactions Theoretical Investigations of Organic Rearrangement Reactions

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Per-Erik Larsson; Uppsala universitet.; [2003]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Kvantkemi; NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry; NATURVETENSKAP Kemi Teoretisk kemi Kvantkemi; Quantum Chemistry; Kvantkemi;

    Abstract : Chemical reactions are ubiquitous and very important for life and many other processes taking place on earth. In both theoretical and experimental studies of reactivity a transition state is often used to rationalise the outcome of such studies. READ MORE

  2. 2. Simulation of Chemical Reactors

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Tommy Hertzberg; Lunds universitet.; Lund University.; [1997]
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; fluid flow; chemical reactors; formox; fractional step; catalytic combustion; Spectral methods; self-adjoint operator; Chemical technology and engineering; Kemiteknik och kemisk teknologi;

    Abstract : This thesis consists basically of two parts. They are, however, interrelated by the fact that both parts concerns modelling of catalytic reaction systems and also by the fact that in both parts, spectral methods are used for simulation. The first part describes the numerical treatment of the dispersion model. READ MORE

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

    University dissertation from Stockholm : KTH Royal Institute of Technology

    Author : Joakim Halldin Stenlid; KTH.; [2017]
    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. 4. Screening of oxygen-carrier particles based on iron-, manganese-, copper- and nickel oxides for use in chemical-looping technologies

    University dissertation from Stockholm : KTH Royal Institute of Technology

    Author : Marcus Johansson; [2007]
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; Oxygen Carrier; Carbon Dioxide Capture; Chemical-Looping Combustion; Chemical-Looping Reforming; Nickel Oxide; Iron Oxide; Copper Oxide; Manganese Oxide;

    Abstract : Capture and storage of carbon dioxide from combustion will likely be used in the future as a method of reducing emissions of greenhouse gases and thus be part of the overall strategy to stabilize the atmospheric levels of CO2. Chemical-looping combustion is a method of combustion where CO2 is inherently separated from the non-condensable components in the flue gas without the need for an energy intensive air separation unit. READ MORE

  5. 5. Microkinetic Modeling of Nanoparticle Catalysis using Density Functional Theory

    University dissertation from ; Chalmers tekniska högskola; Gothenburg

    Author : Mikkel Jørgensen; [2017]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Density Functional Theory; Methane oxidation; Mean-field approximation; Microkinetic modeling; Kinetic Monte Carlo; Nanoparticles; Entropy; CO oxidation; Catalysis;

    Abstract : Heterogeneous catalysis is vitally important to modern society, and one path towardsrational catalyst design is through atomistic scale understanding. The atomistic scalecan be linked to macroscopic observables by microkinetic models based on first-principlescalculations. READ MORE