Sökning: "Kemi"

Visar resultat 1 - 5 av 5209 avhandlingar innehållade ordet Kemi.

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

    Detta är en avhandling från Stockholm : KTH Royal Institute of Technology

    Författare :Joakim Halldin Stenlid; Tore Brinck; Thomas Bligaard; [2017]
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  2. 2. Partial methane oxidation from electronic structure calculations

    Detta är en avhandling från Gothenburg : Chalmers tekniska högskola

    Författare :Adam Arvidsson; [2017]
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  3. 3. Theoretical Studies of Natural Gas Hydrates and H-bonded Clusters and Crystals

    Detta är en avhandling från Linköping : Linköping University Electronic Press

    Författare :Yuan Liu; Lars Ojamäe; Per-Olov Käll; Ben Slater; [2016]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : In this thesis H-bonded systems (natural gas hydrates, water clusters, and crystal ice) are studied by density functional theory (DFT) computations.Natural gas hydrates (NGHs) play an important role in energy and environmental fields: NGHs are considered as a promising backup energy resource in the near-future due to their tremendous carbon content; improper exploration of NGHs could induce geological disasters and aggravate the greenhouse effect. LÄS MER

  4. 4. Methane oxidation over palladium oxide. From electronic structure to catalytic conversion

    Detta är en avhandling från Gothenburg : Chalmers tekniska högskola

    Författare :Maxime van den Bossche; [2017]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; core-level spectroscopy; heterogeneous catalysis; PdO 101 ; palladium oxide; methane oxidation; microkinetic modelling; density functional theory;

    Sammanfattning : Understanding how catalysts work down to the atomic level can provide ways to improve chemical processes on which our contemporary economy is heavily reliant. The oxidation of methane is one such example, which is important from an environmental point of view. LÄS MER

  5. 5. Development of Polyamide Solvent Extraction Reagents for Trivalent Lanthanides

    Detta är en avhandling från Gothenburg : Chalmers tekniska högskola

    Författare :Mikhail S Tyumentsev; [2016]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Polyamides; Solvent Extraction; Europium; Rare Earth Elements; Lanthanides; Malonamides;

    Sammanfattning : Rare earth elements (REEs), including lanthanides, are critical materials for many industrial technologies. As a result recycling of end-of-life products containing REEs might be beneficial, as this could partially satisfy the growing demands of industry for these elements. LÄS MER