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dc.contributor.advisorCarey, Graham F.en
dc.creatorKirk, Benjamin Shelton, 1978-en
dc.date.accessioned2011-08-23T21:35:37Zen
dc.date.available2011-08-23T21:35:37Zen
dc.date.issued2007-05en
dc.identifier.urihttp://hdl.handle.net/2152/13302en
dc.descriptiontexten
dc.description.abstractThe field of molecular and atomic sensing has seen a vast growth over the last few decades. Yet many advances still remain to be made. This dissertation takes an in depth look at the two major aspects in a molecular sensing or signaling scaffold—namely the binding of a target followed by the transduction of an observable signal. Chapter 1 will deal with intermolecular binding forces in the form of a case study on electrophilic coordination to carbonyl compounds. Computational studies are performed to determine the optimal geometry of an electrophile interacting with a carbon acid to affect the greatest enhancement in the acidity at the α-carbon. We find that partial interaction through the π-system of the carbonyl and the resulting enolate affords the greatest acidity enhancement. Chapter 2 then switches to studies on the development of a novel signaling method for a molecular signaling assay. Two novel elements—transition metal catalytic signal amplification and peroxyoxalate chemiluminescence—are utilized to generate a signaling motif incorporating two new methodologies for signal generation. The first uses of catalytic signal amplification for the detection of small organic analytes and peroxyoxalate chemiluminescence for signal generation in a molecular recognition event are described. Finally, both elements are brought together in Chapter 3, which describes a mature ionophoric chemodosimeter with both highly sensitive binding and strong signal output. The use of a squaraine dye as a signaling unit for the detection of palladium(II) salts is described in which an aliphatic thiol acts as the theoretical “host” in a covalent displacement type assay. Palladium(II) and other transition metal detection is of importance both industrially and environmentally, and the assay described is sensitive to levels desired in both arenas.
dc.format.mediumelectronicen
dc.language.isoengen
dc.rightsCopyright is held by the author. Presentation of this material on the Libraries' web site by University Libraries, The University of Texas at Austin was made possible under a limited license grant from the author who has retained all copyrights in the works.en
dc.subjectParallel programs (Computer programs)en
dc.subjectParallel computersen
dc.subjectFinite element method--Data processingen
dc.subjectFinite element method--Computer programsen
dc.subjectComputer simulationen
dc.subjectViscous flow--Simulation methodsen
dc.subjectBiological transport--Simulation methodsen
dc.titleAdaptive finite element simulation of flow and transport applications on parallel computersen
dc.description.departmentAerospace Engineeringen
thesis.degree.departmentAerospace Engineeringen
thesis.degree.disciplineAerospace Engineeringen
thesis.degree.grantorThe University of Texas at Austinen
thesis.degree.levelDoctoralen
thesis.degree.nameDoctor of Philosophyen


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