Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 11 of 11 for “"Density Function Theory (DFT)"”.
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Synthesis and growth dynamics study of silver nanoparticles
… work are outlined. Chapter two deals with the theory of kinetically growth of nanoparticles. The basic optical properties of metal nanoparticles as well as the structural evolution of nanoparticles are also mentioned in this chapter In Chapter three the synthesis of silver nanoparticles with …
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Emerging phenomena in oxide heterostructures
… interact with each other. In particular, density function theory (DFT) has provided significant insight into underlying physics of materials at the atomic level, giving quantitative results consistent with experiment. In this dissertation using density functional theory methods, we explore …
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Inkjet printing multifunctional chromatic sensors and chromism study
… side chain effect on the sensitivity of PDA, Density Function Theory (DFT) simulation is conducted, and the results show that the torsion of C-C bond is closely related to the length of the alkyl side chain.
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Atomistic and finite element modeling of zirconia for thermal barrier coating applications
… including lattice parameter, band structure, density of state, as well as elastic constants for both monoclinic and tetragonal zirconia have been computed. The pressure-dependent phase transition between tetragonal (t-ZrO2) and cubic zirconia (c-ZrO2) has been calculated using the density …
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Elucidating the structures of ionic clusters, from ion-water complexes to ion-biomolecule-water complexes
… cations (Li+ and Na+), with higher charge density, prefer to form structural configurations with extended linear networks of hydrogen bonds. Larger cations (Rb+ and Cs+), with lower charge density, prefer to generate configurations with cyclic hydrogen-bonded water subunits. It appears that …
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Oxygen diffusion through titanium and other HCP metals
… alloys, due to their high tensile strength, low density, and excellent corrosion resistance, have great potential in aerospace and medical implant applications. However, Ti alloy properties are very sensitive to oxygen content and readily oxidizes at high temperatures. Ab initio density …
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Structure and activity relationships of bimetallic catalysts for aqueous phase reforming and the water-gas shift reaction
… water dissociation barriers were estimated by density function theory (DFT) calculations of OH binding energies on Pt<sub>3</sub>M (111) surfaces. A volcano plot of WGS and APR reaction rates with OH binding energy was obtained. Additionally, DFT revealed that the more oxophillic metal …
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Optimization of Materials for Magnetic Refrigeration and Thermomagnetic Power Generation
… are considered: (i) hard ferrite magnets as the functional material for a two-quadrant TMG cycle; (ii) and a hard magnet applying a bias eld to a soft functional material, thus opening the second quadrant of the M-H plane. Experiments on commercially available hard ferrites reveal that these …
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Development and manufacture of novel amorphous Itraconazole drug products using quality by design principles
… spectra of 0.01 to 1% ITZ-KOL-ASDs, along with density function theory (DFT) calculations of ITZ. The liquid crystal nature of ITZ and shear from extrusion were found to not influence the shift. Functional PC1 explained 91% of the dataset which was due to the shift in spectra when the …
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The thermodynamics, kinetics and modelling of fast-charging lithium-ion batteries featuring crystallographic shear niobium metal oxide anodes
… Wadsley-Roth (WR) material family, but gaps in theory and varying experimental conditions make it impossible to compare. The aim of this thesis is to provide a fair and fundamental comparison across this material class, relating compositional and structural properties to cell thermodynamics and …
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Quantitative off-axis Electron Holography and (multi-)ferroic interfaces
… wave introduced by recording only the electron density. Electron Holography is an advanced TEM technique that facilitates the complete evaluation of the complex electron wave, which, in combination with the manifold possibilities of TEM, provides rather straightforward access to static …