Chemistry Commons^™

Three Body Interactions Of Rare Gas Solids Calculated Within The Einstein Model, Dan D'Andrea

Masters Theses

Three body interactions can become important in solids at higher pressures and densities as the molecules can come into close contact. At low temperatures, accurate studies of three body interactions in solids require averaging the three-body terms over the molecules' zero point motions. An efficient, but approximate, averaging approach is based on a polynomial approximation of the three-body term. The polynomial approximation can be developed as a function of the symmetry coordinates of a triangle displaced from its average geometry and also as a function of the Cartesian zero point displacements from each atom’s average position. The polynomial approximation approach …

Interaction Between Charge-Transfer States Studied By Magnetic Field Effects, Mingxing Li

Doctoral Dissertations

Organic semiconducting materials, consisting mostly of carbon and hydrogen atoms, provide remarkable promise for electronic applications due to their easy processing, chemical tenability, low costs and environmental-friendly characteristics. For realizing electronic applications such as light emitting diodes and photovoltaic cells, charge-transfer states act as an important intermediate state for recombination and dissociation. Interestingly, magnetic field effects on semiconducting materials have been realized based on the suppression of spin mixing in the charge-transfer states. Although lots of studies have been carried out on investigating the properties of charge-transfer states, little has been done to consider the interaction between them. This thesis …

Development Of Instrumentation For The Analysis Of Photoconductivity In Functional Materials, Brandon L. Chapman 9741174

Chancellor’s Honors Program Projects

No abstract provided.

Mining Uranium From Seawater: A Coordination Chemistry Approach, Nada Mehio

Doctoral Dissertations

Poly(acrylamidoxime) fibers are the current state-of-the-art adsorbent for mining uranium from seawater. However, the amidoxime group is not perfectly selective towards the uranyl cation, in particular, competition with transition metal cations remains a major challenge. In order for subsequent generations of chelating polymer adsorbents to be improved, the coordination chemistry of amidoxime-uranyl and -transition metal cation complexes needs to be better understood. While the coordination mode of amidoxime-uranyl complexes has been established in the literature, a number of amidoxime-transition metal cation complex binding motifs can be observed on the Cambridge Structrural Database. Likewise, the formation constants, or log K values, …

Thermodynamics Of Short Chain Perfluoroalkanes Adsorbed On The Surfaces Of The Graphite Basal Plane And Mgo (100), Nathaniel Keenan Bass

Doctoral Dissertations

Molecular adsorption of short-chain linear perfluoroalkanes was studied by volumetric isotherm and by molecular dynamics simulation. Isotherms of perfluoroethane, perfluoropropane, and perfluorobutane gas were measured on clean surfaces of the graphite basal plane nanometer-scale cubic magnesium oxide (100). Each system was measured over a range of temperatures, and thermodynamic determinations of the entropies, enthalpies, and heats of adsorption were determined as a result. Potential phase transitions between the surface structures were identified, and the constant-coverage heats of adsorption for each system were determined. Comparisons to molecular dynamics simulations provided guidance in the assignment of phase diagrams, giving insights to the …

Cd Transport In Eutectic Licl-Kcl And Contamination Of Zr Metal And Thermal Dehydration Of Bulk Licl-Kcl, Nicholas Azoy Earle

Masters Theses

Researchers at Idaho National Labs have noted unexpectedly high Cd content in empty cladding hulls after processing in the Mark-IV ER. It has been theorized that Cd metal is transporting from the LCC pool through the eutectic LiCl-KCl salt bath to the anode baskets containing the empty hull where it is retained as a Zr-Cd intermetallic. This study sought to replicate the Cd contamination in a dry Ar glovebox using small-scale analogue of the Mark-IV ER salt-Cd metal system.

Anhydrous eutectic LiCl-KCl was an essential regent in this research and experiments were conducted to investigate the feasibility of dehydrating nominally …