Sökning: "Computational thermodynamics"

Visar resultat 11 - 15 av 70 avhandlingar innehållade orden Computational thermodynamics.

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

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

  3. 12. A Study of EAF High-Chromium Stainless Steelmaking Slags Characteristics and Foamability

    Författare :Saman Mostafaee; Pär Jönsson; Margareta Andersson; Malin Selleby; Lauri Holappa; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; High-chromium stainless steel; EAF; Slag; Microstructural characterization; Microstructural Evolution; Computational thermodynamics; Solid particles; Viscosity; Foamability; Basicity; Metallurgical process engineering; Metallurgisk processteknik;

    Sammanfattning : A good slag practice is essential for production of a high-quality stainless steel. In addition, the electrical and material efficiency of the electric arc furnace (EAF) can considerably be improved by a good slag practice. The metallurgical properties of the slag are strongly influenced by its high-temperature microstructure. LÄS MER

  4. 13. On Catalytic Mechanisms for Rational Enzyme Design Strategies

    Författare :Charlotte Kürten; Per-Olof Syrén; Rudolf Allemann; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; catalytic mechanisms; terpene cyclase; triterpene cyclase; solvent dynamics; protein hydration; thermodynamics; quantum tunneling; polycyclization; natural compounds; ? ?-hydrolase; esterase; amidase; enzyme engineering; biocatalysis; Bioteknologi; Biotechnology;

    Sammanfattning : Enzymes enable life by promoting chemical reactions that govern the metabolism of all living organisms. As green catalysts, they have been extensively used in industry. However, to reach their full potential, engineering is often required, which can benefit from a detailed understanding of the underlying reaction mechanism. LÄS MER

  5. 14. ICME guided study of mass transport in production and application of cemented carbides

    Författare :Armin Salmasi; Henrik Larsson; Lars Höglund; Andreas Blomqvist; Joakim Odqvist; John Ågren; José Garcia; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; cemented carbides; non-homogeneous structures; liquid phase migration; ICME; CALPHAD; materials design; viscosity; diffusion; mass transport; thermodynamics; kinetics; ab-initio; Materials Science and Engineering; Teknisk materialvetenskap;

    Sammanfattning : Cemented carbides are metallic composites consisting of a WC hard phase and a ductile binder, usually Co-based, produced by powder metallurgy and sintering. Cemented carbides are an essential part of modern material and manufacturing processes. LÄS MER

  7. 15. A Study of Slag/Metal Equilibrium and Inclusion Characteristics during Ladle Treatment and after Ingot Casting

    Författare :Hamid Doostmohammadi; Pär Jönsson; Lauri Holappa; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; inclusions; thermodynamics; ladle treatment; vacuum; tool steel; bearing steel; slag; equilibrium; slag carryover; oxides; sulfides.; Metallurgical process engineering; Metallurgisk processteknik;

    Sammanfattning : Today, there is a high demand on clean steel for high performance materialproperties. Thus, steel producers try to deliver a steel product with the highestquality and cleanliness to the market. The number of parameters that affect thesteel cleanliness may vary depending on the required material properties of thefinal product. LÄS MER