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Full-Text Articles in Physics

Computational Investigations Of Potential Energy Function Development For Metal-Organic Framework Simulations, Metal Carbenes, And Chemical Warfare Agents, Christian R. Cioce Jan 2015

Computational Investigations Of Potential Energy Function Development For Metal-Organic Framework Simulations, Metal Carbenes, And Chemical Warfare Agents, Christian R. Cioce

Graduate Theses and Dissertations

Metal-Organic Frameworks (MOFs) are three-dimensional porous nanomaterials with a variety of applications, including catalysis, gas storage and separation, and sustainable energy. Their potential as air filtration systems is of interest for designer carbon capture materials. The chemical constituents (i.e. organic ligands) can be functionalized to create rationally designed CO2 sequestration platforms, for example. Hardware and software alike at the bleeding edge of supercomputing are utilized for designing first principles-based molecular models for the simulation of gas sorption in these frameworks. The classical potentials developed herein are named PHAST -- Potentials with High Accuracy, Speed, and Transferability, and thus are designed ...


Photocatalysis And Grazing-Ion Beam Surface Modifications Of Planar Tio2 Model Systems, Timothy Luttrell Apr 2014

Photocatalysis And Grazing-Ion Beam Surface Modifications Of Planar Tio2 Model Systems, Timothy Luttrell

Graduate Theses and Dissertations

This dissertation is related to the understanding of catalytic reactions of metal oxides. For several decades, the surfaces and bulk of materials have been probed to determine additional properties that relate to photocatalytic applications. This investigation furthers these efforts by the (a) modification of a metal oxide surface to isolate known influences of chemical properties and (b) proposing and utilizing a novel methodology for attribution of photocatalytic activity to a discernable influence. For the first effort, by effectively utilizing a known technique for a new application on a metal oxide, such isolations can be made despite unfavorable states. For the ...