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Full-Text Articles in Physical Sciences and Mathematics
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 …