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Articles 1 - 4 of 4
Full-Text Articles in Physical Chemistry
Characteristics And Stability Of Oxide Films On Plutonium Surfaces, Harry Guillermo García Flores
Characteristics And Stability Of Oxide Films On Plutonium Surfaces, Harry Guillermo García Flores
Department of Chemistry: Dissertations, Theses, and Student Research
The oxidation of plutonium (Pu) metal continues to be an area of considerable activity. The reaction characteristics have significant implications for production use, storage, and disposition of this radiological material. Developing an accurate physical model of the structures, oxidation states, and oxygen concentration gradients present during oxidation are essential to understanding this process. Traditionally, the stable oxides of Pu have been thought to be plutonium sesquioxide (Pu2O3, O/Pu = 1.5, Pu3+) and plutonium dioxide (PuO2, O/Pu = 2.0, Pu4+), existing in a layered structure on Pu metal. Many of the …
Synthesis And Catalytic Activity Of Nanostructured Cerium Oxide, Neil J. Lawrence
Synthesis And Catalytic Activity Of Nanostructured Cerium Oxide, Neil J. Lawrence
Department of Chemistry: Dissertations, Theses, and Student Research
Cerium oxide (ceria, CeO2-x where x is 0 to 0.5) has been one of the most widely used heterogeneous catalysts particularly in three way catalytic converters. Most of the catalytic traits can be attributed to two properties of ceria: first, the high mobility and storage capacity of oxygen within the lattice; second, the ease with which cerium changes between Ce3+ and Ce4+ states. These properties, combined with the abundance of cerium on earth, make ceria a low-cost highly effective alternative to noble metal catalysts. Recent research has been focused on the nanoscale properties of ceria.
The effect …
Theoretical And Experimental Studies In Nuclear Magnetic Resonance, Adrienne M. Roehrich
Theoretical And Experimental Studies In Nuclear Magnetic Resonance, Adrienne M. Roehrich
Department of Chemistry: Dissertations, Theses, and Student Research
Nuclear magnetic resonance (NMR) is a tool used to probe the physical and chemical environments of specific atoms in molecules. This research explored small molecule analogues to biological materials to determine NMR parameters using ab initio computations, comparing the results with solid-state NMR measurements. Models, such as dimethyl phosphate (DMP) for oligonucleotides or CuCl for the active site of the protein azurin, represented computationally unwieldy macromolecules. 31P chemical shielding tensors were calculated for DMP as a function of torsion angles, as well as for the phosphate salts, ammonium dihydrogen phosphate (ADHP), diammonium hydrogen phosphate, and magnesium dihydrogen phosphate. The …
Molecular Dynamics Studies Of Simple Model Fluids And Water Confined In Carbon Nanotube, Jun Wang
Molecular Dynamics Studies Of Simple Model Fluids And Water Confined In Carbon Nanotube, Jun Wang
Department of Chemistry: Dissertations, Theses, and Student Research
Molecular Dynamics (MD) simulation is one of the most important computational techniques with broad applications in physics, chemistry, chemical engineering, materials design and biological science. Traditional computational chemistry refers to quantum calculations based on solving Schrodinger equations. Later developed Density Functional Theory (DFT) based on solving Kohn-Sham equations became the more popular ab initio calculation technique which could deal with ~1000 atoms by explicitly considering electron interactions. In contrast, MD simulation based on solving classical mechanics equations of motion is a totally different technique in the field of computational chemistry. Electron interactions were implicitly included in the empirical atom-based potential …