Sökning: "Kinetic theory"

Visar resultat 21 - 25 av 167 avhandlingar innehållade orden Kinetic theory.

1. 21. Kinetic Measurements Using Nanoplasmonic Sensing

   Författare :Markus Schwind; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Sn Nanoparticles; Sensing; Localized Surface Plasmon Resonances; Particle Plasmon; Metal Oxidation; Metal Corrosion; Solid-Liquid Phase Transition; Kinetics; Al Nanoparticles;

   Sammanfattning : In this thesis the nanoplasmonic sensing technique was used to study kinetics of (i) the oxidation of Al nanoparticles in air and water and (ii) the solid-liquid phase transition in Sn nanoparticles. The nanoplasmonic sensing technique detects changes of the localized surface plasmon resonance (LSPR) in metal nanoparticles. LÄS MER

3. 22. Thermodynamic and kinetic properties of Fe-Cr and TiC-ZrC alloys from Density Functional Theory

   Författare :Vsevolod Razumovskiy; Pavel Korzhavyi; Andrei Ruban; Malin Selleby; Sergei Dudarev; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; ab initio; first principles; point defects; vacancy clusters; alloys; steels; iron; carbides; diffusion; phase diagram; density functional theory; elastic constants; elastic properties; thermodynamic modelling;

   Sammanfattning : The complete and accurate thermodynamic and kinetic description of any systemis crucialfor understanding and predicting its properties. A particular interest is in systemsthat are used for some practical applications and have to be constantly improved usingmodification of their composition and structure. LÄS MER

4. 23. Multiscale Modeling of Molecular Sieving in LTA-type Zeolites : From the Quantum Level to the Macroscopic

   Författare :Amber Mace; Laaksonen Aatto; Tina Düren; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; CO2 separation; carbon capture; kinetic sieving; Zeolite A; Zeolite NaKA; cation exchange; temporal coarse graining; Kinetic Monte Carlo; Molecular Dynamics; AIMD; DFT; fysikalisk kemi; Physical Chemistry;

   Sammanfattning : LTA-type zeolites with narrow window apertures coinciding with the approximate size of small gaseous molecules such as CO2 and N2 are interesting candidates for adsorbents with swing adsorption technologies due to their molecular sieving capabilities and otherwise attractive properties. These sieving capabilities are dependent on the energy barriers of diffusion between the zeolite pores, which can be fine-tuned by altering the framework composition. LÄS MER

5. 24. Theoretical prediction of properties of atomistic systems : Density functional theory and machine learning

   Författare :Alexander Lindmaa; Rickard Armiento; Igor Abrikosov; Torbjörn Björkman; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

   Sammanfattning : The prediction of ground state properties of atomistic systems is of vital importance in technological advances as well as in the physical sciences. Fundamentally, these predictions are based on a quantum-mechanical description of many-electron systems. LÄS MER

7. 25. Iron catalyzed C-C coupling reactions - mechanistic investigations

   Författare :Anna Hedström; Göteborgs universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; iron; homogenous catalysis; cross coupling; C-C bond formation; reaction mechanisms; kinetic investigations; competitive Hammett study; density functional theory;

   Sammanfattning : The mechanism of the iron catalyzed cross coupling of aryl electrophiles with alkyl Grignard reagents was studied. The reaction proceeds via a rate-limiting oxidative addition of the aryl halide to an Fe(I) complex generated in situ. A transmetalation from an aryl Grignard reagent occurs either before or after the oxidative addition. LÄS MER