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Full-Text Articles in Physical Sciences and Mathematics
Structure Determination Of Pd2sin (N = 1 - 9) Clusters, Ryan Carlin
Structure Determination Of Pd2sin (N = 1 - 9) Clusters, Ryan Carlin
Honors College Theses
The geometry and relative stability of small Pd2Sin (n = 1 - 9) clusters are determined using the B3LYP hybrid density functional theory method. Candidate structures are identified by the utilization of unbiased global optimization procedures. From the lowest energy geometries, binding energy, fragmentation energy, second-order energy difference, and frontier orbital gap energy are calculated to determine cluster stability. Pd2Sin (n = 8 and 9) adapts new lowest energy geometric configurations that have previously not been considered. Pd2Si5 is determined to have a high relative stability of the clusters within this size range.
Optimization Of Superhydrophobic Surface Production Using Ambient-Dried Silica-Based Aerogels, Elizabeth Donlon
Optimization Of Superhydrophobic Surface Production Using Ambient-Dried Silica-Based Aerogels, Elizabeth Donlon
Honors Theses
Superhydrophobic surfaces exhibit particular properties that make them functional in various anti-sticking, anti-contamination, self-cleaning and drag reduction applications. Though such surfaces are found in nature - most notably the lotus leaf - they are difficult to produce. There are numerous methods and techniques for fabricating superhydrophobic surfaces. One such method is the sol-gel method, in which aerogel, a highly porous and lightweight material that can be made hydrophobic or superhydrophobic, is coated onto a surface. The purpose of this project is to devise a simple and repeatable procedure for making hydrophobic silica aerogel coatings that can be used for drag …
Methods For Quantitative Local Structure Analysis Of Crystalline Materials Employing High Performance Computing, Tara Marie Michels-Clark
Methods For Quantitative Local Structure Analysis Of Crystalline Materials Employing High Performance Computing, Tara Marie Michels-Clark
Doctoral Dissertations
A fundamental computational methodology was investigated to extract quantitative local structure information from single crystal diffuse scattering data. The principles of a highly efficient, parallelizable local structure analysis using massively parallel computing resources at Oak Ridge National Laboratory (ORNL) are demonstrated on an organic hydrocarbon compound containing stacking faults, Tris(bicyclo[2.1.1]hexeno)benzene. A probabilistic model of the stacking variations with a five layer interaction depth was developed. The final model structure motif statistics are verified using the steady state distribution of Markov matrix representing the four to five layer transitions. The computations revealed that highly parallelizable “structure-clones” could replace less computationally efficient …
Degradation Of Hydrazine And Monomethylhydrazine For Fuel Waste Streams Using Alpha-Ketoglutaric Acid, Carolina Franco
Degradation Of Hydrazine And Monomethylhydrazine For Fuel Waste Streams Using Alpha-Ketoglutaric Acid, Carolina Franco
Electronic Theses and Dissertations
Alpha-ketoglutaric acid (AKGA) is an organic acid important for the metabolism of essential amino acids as well as for the transfer of cellular energy. It is a precursor of glutamic acid which is produced by the human body during the Krebs Cycle. AKGA has a specific industrial interest as it can be taken as a dietary supplement and is also widely used as a building block in chemical synthesis. Collectively termed as hydrazine (HZs), hydrazine (HZ) and monomethylhydrazine (MMH) are hypergolic fuels that do not need an ignition source to burn. Because of the particular HZs' characteristics the National Aeronautics …
Experimental Design, Synthesis And Application Of Molecular Micelle Modified Polymeric Nanoparticles For Drug Delivery Systems And Free Radical Detection, Gabriela M. Ganea Visser
Experimental Design, Synthesis And Application Of Molecular Micelle Modified Polymeric Nanoparticles For Drug Delivery Systems And Free Radical Detection, Gabriela M. Ganea Visser
LSU Doctoral Dissertations
Biodegradable and biocompatible polymeric nanoparticles such as poly (lactide-co-glycolide) (PLGA) nanoparticles have been extensively studied as drug delivery systems for a variety of pharmaceutical agents. Nanoparticle surface properties are primarily determined by the emulsifiers used in the synthesis process, which have a significant impact on nanoparticle physico-chemical and biological properties. Anionic amino acid – based molecular micelles were used in the emulsification process to prepare monodisperse, small (below 100 nm) PLGA nanoparticles with a well defined spherical shape. Such molecular micelle – modified nanoparticles were used as drug carriers for delivery of antioxidants. Thymoquinone is a natural antioxidant, and an …