Search for dissertations about: "microkinetic modelling"

Showing result 1 - 5 of 9 swedish dissertations containing the words microkinetic modelling.

  2. 1. Parameter estimation in heterogeneous catalysis

    Author : Jonas Sjöblom; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; microkinetic modelling; Jacobian; Parameter estimation; Latent Variable models; Design of experiments; heterogeneous catalysis; sensitivity analysis; Experimental design;

    Abstract : The detailed modelling of heterogeneous catalytic systems is challenging due to the unknown nature of new catalytic materials as well as the often required transient nature of the resulting models. Thus, this thesis deals with the methodologies involved in the kinetic modelling of heterogeneous catalysis and in particular NOx reduction systems. READ MORE

  4. 2. 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

  5. 3. Partial methane oxidation: insights from first principles and micro-kinetics calculations

    Author : Adam Arvidsson; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; zeolite acidity; zeolites; density functional theory; microkinetic modelling; molybdenum sulfide cluster; partial methane oxidation;

    Abstract : Partial methane oxidation is a much-desired reaction with some intriguing challenges. Not only is there a need to activate methane and oxygen, but there is also a need to control the selectivity and prevent over-oxidation to thermodynamically more stable products, like carbon dioxide and water. READ MORE

  6. 4. Induced low-temperature catalytic ignition by transient changes in the gas composition

    Author : Per-Anders Carlsson; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; microkinetic modelling; carbon monoxide; low-temperature activity; catalytic ignition; DRIFT; light-off; catalytic oxidation; transients;

    Abstract : .... READ MORE

  7. 5. Methane oxidation over palladium oxide: From electronic structure to catalytic conversion

    Author : Maxime van den Bossche; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; palladium oxide; PdO 101 ; Heterogeneous catalysis; microkinetic modelling; methane oxidation; density functional theory; core-level spectroscopy;

    Abstract : .... READ MORE