Sökning: "First-Principles"

Visar resultat 21 - 25 av 280 avhandlingar innehållade ordet First-Principles.

  1. 21. Kinetics of Nanoparticle Catalysis from First Principles

    Författare :Mikkel Jørgensen; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; Density functional Theory; Mean field approximation; Acetylene hydrogenation; Kinetic Monte Carlo; CO oxidation; Entropy; Methane oxidation; Heterogeneous catalysis; Kinetic modeling; Nanoparticles;

    Sammanfattning : Modern society depends heavily on heterogeneous catalysis, which creates strong economical and environmental incentives to improve catalyst efficiency. Heterogeneous catalysts are often realized as metal nanoparticles (NPs) supported on oxide surfaces, and catalysts are traditionally developed by trial and error approaches. LÄS MER

  3. 22. First principles study of tungsten-based alloys: From defect thermodynamics to phase diagrams

    Författare :Leili Gharaee; Chalmers tekniska högskola; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; structural materials; first-principles calculations.; point defects; tungsten alloys; irradiation;

    Sammanfattning : Nuclear fusion is a very attractive option for energy production as it is clean, safe and efficient. The major obstacle in construction of fusion power plants is the development of materials that can tolerate the extreme operational condition especially high-energy neutron flux. LÄS MER

  4. 23. Towards First-Principles Understanding of Biomolecular Adsorption

    Författare :Svetla Chakarova Käck; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; DFT; phenol; adenine; graphite; biomolecules; van der Waals interactions; denaturation; protein; lattice models; PAH dimers; adsorption;

    Sammanfattning : A fundamental understanding of the interactions of biomolecules, such as proteins and DNA, with surfaces is of immense importance in numerous applications and poses a true challenge for theory. Density functional theory (DFT) is a quantum-mechanical tool well established for its ability to balance large system size with good accuracy in first-principles studies. LÄS MER

  5. 24. First-principles study of defects instructural materials

    Författare :Li Ruihuan; Levente Vitos; Wei Luo; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Teknisk materialvetenskap; Materials Science and Engineering;

    Sammanfattning : In this thesis, first we focus on the Helium (He) and He bubbles behavior in three kinds of the most promising candidate structural materials for future fusion reactor. These materials are vanadium, silicon carbide (SiC) composites, and reduced activation ferritic-martensitic (RAFM) steels. LÄS MER

  7. 25. First Principles Study of Molecular Electronic Devices

    Författare :Wenyong Su; Yi Luo; Anna Delin; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Bioengineering; Bioteknik;

    Sammanfattning : Molecular electronics is an active research area for the future information technology. The fabrication of basic electronic elements with molecules as the core-operators has been made experimentally in the laboratory in recent years. LÄS MER