Sökning: "Transition density"

Visar resultat 1 - 5 av 485 avhandlingar innehållade orden Transition density.

1. 1. Transition in Particle-laden Flows

   Författare :Joy Klinkenberg; Luca Brandt; Shuisheng He; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Transition; modal analysis; non-modal analysis; multi-phase flow; particle-laden; heavy particles; light particles;

   Sammanfattning : This thesis presents the study of laminar to turbulent transition of particle laden flows. When a flow becomes turbulent, the drag increases one order of magnitude compared to a laminar flow, therefore, much research is devoted to understand and influence the transition. LÄS MER

3. 2. Modeling Photofunctional Transition Metal Complexes

   Författare :Iria Bolano Losada; NanoLund: Centre for Nanoscience; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; density functional theory; earth-abundant; molecular dynamics; quantum chemistry; photosensitizer; photophysics; photochemistry; solar fuels; solar energy conversion; transition metal complexes;

   Sammanfattning : Transition metal complexes play a crucial role in solar energy conversion. These coordination compounds have promising applications in dye-sensitized solar cells and photocatalysis, with particular interest in solar fuel production. LÄS MER

4. 3. Transition Metal Nitrides : Alloy Design and Surface Transport Properties using Ab-initio and Classical Computational Methods

   Författare :Davide G. Sangiovanni; Valeriu Chirita; Lars Hultman; Paul Mayrhofer; Linköpings universitet; []
   Nyckelord :;

   Sammanfattning : Enhanced toughness in brittle ceramic materials, such as transition metal nitrides (TMN), is achieved by optimizing the occupancy of shear-sensitive metallic electronic-states. This is the major result of my theoretical research, aimed to solve an inherent long-standing problem for hard ceramic protective coatings: brittleness. LÄS MER

5. 4. Reactivity of Transition-Metal Compounds from Electronic Structure

   Författare :Aleksandra Vojvodic; Chalmers tekniska högskola; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; magnetic edge states; electronic structure; density-functional theory; growth; surface states and resonances; nitrides; density of states; hydrodesulphurisation; sulphides; steam reforming; transition-metal carbides; Bronsted-Evans Polanyi relation; scaling relations; adsorption; descriptor; reactivity; catalysis;

   Sammanfattning : Transition-metal carbides (TMC's), nitrides, and sulfides belong to the class of materials known as transition-metal compounds (TMX's). Besides having intriguing properties, these materials are relevant for, e.g., growth and catalysis. LÄS MER

7. 5. Transition metal and alloy catalysts in the light of computational materials modelling

   Författare :Ageo Meier de Andrade; Peter Broqvist; Jolla Kullgren; Elsebeth Schröder; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; density functional theory; dispersion corrections; density functional analysis; transition metal; alloys; work function; lignin valorization; keto-enol tautomerization; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry;

   Sammanfattning : This thesis is built around two pillars. One is heterogeneous catalysis in the broader context of green chemistry. The focus here is on identifying catalytically active materials suitable for the valorization of renewable feedstocks. LÄS MER