Sökning: "ab initio-modellering"

Hittade 2 avhandlingar innehållade orden ab initio-modellering.

  1. 1. Theoretical and Experimental Studies of Electrode and Electrolyte Processes in Industrial Electrosynthesis

    Författare :Rasmus Karlsson; Ann Cornell; Jan Rossmeisl; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Electrocatalysis; metallic oxides; ruthenium dioxide; titanium dioxide; DSA; doping; selectivity; ab initio modeling; density functional theory; Elektrokatalys; metalloxider; ruteniumdioxid; titandioxid; DSA; dopning; selektivitet; ab initio-modellering; täthetsfunktionalteori; Chemical Engineering; Kemiteknik;

    Sammanfattning : Heterogeneous electrocatalysis is the usage of solid materials to decrease the amount of energy needed to produce chemicals using electricity. It is of core importance for modern life, as it enables production of chemicals, such as chlorine gas and sodium chlorate, needed for e.g. materials and pharmaceuticals production. LÄS MER

  3. 2. 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