Sökning: "NATURAL SCIENCES Chemistry"

Visar resultat 1 - 5 av 3139 avhandlingar innehållade orden NATURAL SCIENCES Chemistry.

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

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

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

    Författare :Joakim Halldin Stenlid; Tore Brinck; Thomas Bligaard; KTH; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; 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

  3. 3. On the Versatility of Microwave-Assisted Chemistry : Exemplified by Applications in Medicinal Chemistry, Heterocyclic Chemistry and Biochemistry

    Författare :Kristina M. Orrling; Mats Larhed; Fredrik Almqvist; Uppsala universitet; []
    Nyckelord :MEDICAL AND HEALTH SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURVETENSKAP; MEDICIN OCH HÄLSOVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES; MEDICAL AND HEALTH SCIENCES; microwave-assisted chemistry; malaria; aspartic protease; plasmepsin; PfPM4; PmPM4; PoPM4; PvPM4; inhibitor; unsaturated lactone; unsaturated lactam; unsaturated amide; lactam; Bestmann s ylide; ionic liquid; polymerase chain reaction; thermophilic enzyme; Pharmaceutical chemistry; Läkemedelskemi; Organic synthesis; Organisk syntes; Biochemistry; Biokemi; Biochemistry; biokemi;

    Sammanfattning : Today, the demand for speed in drug discovery is constantly increasing, particularly in the iterative processes of hit validation and expansion and lead optimization. Irradiation with microwaves (MWs) has been applied in the area of organic synthesis to accelerate chemical reactions and to facilitate the generation of new chemical entities since 1986. LÄS MER

  4. 4. Phase Formation of Nanolaminated Transition Metal Carbide Thin Films

    Författare :Chung-Chuan Lai; Johanna Rosén; Per Eklund; Lars Hultman; Miladin Radovic; Linköpings universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES;

    Sammanfattning : Research on inherently nanolaminated transition metal carbides is inspired by their unique properties combining metals and ceramics, such as higher damage tolerance, better machinability and lower brittleness compared to the binary counterparts, yet retaining the metallic conductivity. The interesting properties are related to their laminated structure, composed of transition-metalcarbide layers interleaved by non-transition-metal (carbide) layers. LÄS MER

  5. 5. Generation, stability and migration of montmorillonite colloids in aqueous systems

    Författare :Sandra García García; Mats Jonsson; Tiziana Missana; KTH; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES; Bentonite; montmorillonite; colloid stability; colloid migration; geological disposal; nuclear waste; granitic fractures; ; Environmental chemistry; Miljökemi; Environmental toxicology; Miljötoxikologi; Surface and colloid chemistry; Yt- och kolloidkemi; Nuclear chemistry; Kärnkemi;

    Sammanfattning : In Sweden the encapsulated nuclear waste will be surrounded by compacted bentonite in the granitic host rock. In contact with water-bearing fractures the bentonite barrier may release montmorillonite colloids that may be further transported in groundwater. LÄS MER