Sökning: "Computational thermodynamics"

Visar resultat 6 - 10 av 70 avhandlingar innehållade orden Computational thermodynamics.

  1. 6. Exploring non-covalent interactions between drug-like molecules and the protein acetylcholinesterase

    Författare :Lotta Berg; Anna Linusson; Fredrik Ekström; Joel L. Sussman; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; acetylcholinesterase; drug discovery; density functional theory; hydrogen bond; nerve-agent antidote; non-covalent interaction; protein-ligand complex; structure-based design; thermodynamics; X-ray crystallography; datorlingvistik; computational linguistics;

    Sammanfattning : The majority of drugs are small organic molecules, so-called ligands, that influence biochemical processes by interacting with proteins. The understanding of how and why they interact and form complexes is therefore a key component for elucidating the mechanism of action of drugs. LÄS MER

  3. 7. Producer Gas Implementation in Steel Reheating Furnaces from Lab to Industrial Scale : A Computational Fluid Dynamics and Thermodynamics Approach

    Författare :Mohsen Saffari Pour; Pär Göran Jönsson; Henrik Saxen; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Teknisk materialvetenskap; Materials Science and Engineering;

    Sammanfattning : The integrated steel-making plants in Sweden contributed with approximately 8 % of the total CO2 emissions in the country in 2011. A major contributor to these emissions is the combustion of fossil fuels in different process units. Therefore, it is essential to reduce emissions by limiting the fossil fuels consumption in the steel industry. LÄS MER

  4. 8. Studies of Steel/Slag Equilibria using Computational Thermodynamics

    Författare :Lina Kjellqvist; Bo Sundman; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; steel slag equilibria; thermodynamic modelling; thermodynamic assessment; CALPHAD; phase diagram; Thermo-Calc; Other materials science; Övrig teknisk materialvetenskap;

    Sammanfattning : The main focus in the present work concerns calculations on steel/slag equilibria. Thermodynamic software and databases are now powerful and accurate enough to give reliable results when applied to complex metallurgical processes. One example is the decarburization process of high alloyed steels. LÄS MER

  5. 9. Developing Computational Tools for Modern Aeroacoustic Research

    Författare :Mirela Caraeni; Strömningsteknik; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Thermal engineering; unstructured mesh; termoacoustic; acoustic; cfd; applied thermodynamics; Termisk teknik; termodynamik;

    Sammanfattning : The thesis presents the author s research on numerical methods for Com-putational Aeroacoustics and the development of computational tools with direct applicability in industry. The designers in the gas-turbine industry, require accurate methods for predicting the onset and the frequencies of dangerous (pressure) oscillations, like the ones which typically occur in Lean Premixed Pre-vaporized (LPP) combustors. LÄS MER

  7. 10. Integrated Computational and Experimental Study of Additively Manufactured Steels

    Författare :Chia-Ying Chou; Greta Lindwall; Joakim Odqvist; Annika Borgenstam; Johan Moverare; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Additive Manufacturing; Powder Bed Fusion – Laser Beam; Computational Thermodynamics and Kinetics; Hot-work Tool Steel; Ferritic Stainless Steel; Additiv tillverkning; Powder Bed Fusion – Laser Beam; Tillämpad termodynamik och kinetik; Varmarbetsverktygsstål; Ferritiska rostfria stål; Materials Science and Engineering; Teknisk materialvetenskap;

    Sammanfattning : The design freedom Additive Manufacturing (AM) offers provides new solutions for improving functionality in industrial applications. It also offers unique opportunities when it comes to materials design. LÄS MER