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Computational Characterization of a Ni Catalyst

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Industrial interest in electrocatalytic production of hydrogen has stimulated considerable research in understanding hydrogenases, the biological catalysts for proton reduction, and related synthetic mimics. Structurally closely related complexes are often synthesized to define structure-function relationships and optimize catalysis. However, this

Industrial interest in electrocatalytic production of hydrogen has stimulated considerable research in understanding hydrogenases, the biological catalysts for proton reduction, and related synthetic mimics. Structurally closely related complexes are often synthesized to define structure-function relationships and optimize catalysis. However, this process can also lead to drastic and unpredictable changes in the catalytic behavior. In this paper, we use density functional theory calculations to identify changes in the electronic structure of [Ni(bdt)(dppf)] (bdt = 1,2-benzenedithiolate, dppf = 1,1ʹ-bis(diphenylphosphino)ferrocene) relative to [Ni(tdt)(dppf)] (tdt = toluene-3,4-dithiol) as a means to explain the substantially reduced electrocatalytic activity of the tdt complex. An increased likelihood of protonation at the sulfur sites of the tdt complex relative to the Ni is revealed. This decreased propensity of metal protonation may lead to less efficient metal-hydride production and subsequently catalysis.

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2018-05

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Development of Frequency Selective Surfaces for RF Interrogator Design

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The honors thesis presented in this document describes an extension to an electrical engineering capstone project whose scope is to develop the receiver electronics for an RF interrogator. The RF interrogator functions by detecting the change in resonant frequency

The honors thesis presented in this document describes an extension to an electrical engineering capstone project whose scope is to develop the receiver electronics for an RF interrogator. The RF interrogator functions by detecting the change in resonant frequency of (i.e, frequency of maximum backscatter from) a target resulting from an environmental input. The general idea of this honors project was to design three frequency selective surfaces that would act as surrogate backscattering or reflecting targets that each contains a distinct frequency response. Using 3-D electromagnetic simulation software, three surrogate targets exhibiting bandpass frequency responses at distinct frequencies were designed and presented in this thesis.

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2021-05

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Flexible Fractal-Inspired Metamaterial for Head Imaging at 3 T MRI

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The ability of magnetic resonance imaging (MRI) to image any part of the human body without the effects of harmful radiation such as in CAT and PET scans established MRI as a clinical mainstay for a variety of different ailments

The ability of magnetic resonance imaging (MRI) to image any part of the human body without the effects of harmful radiation such as in CAT and PET scans established MRI as a clinical mainstay for a variety of different ailments and maladies. Short wavelengths accompany the high frequencies present in high-field MRI, and are on the same scale as the human body at a static magnetic field strength of 3 T (128 MHz). As a result of these shorter wavelengths, standing wave effects are produced in the MR bore where the patient is located. These standing waves generate bright and dark spots in the resulting MR image, which correspond to irregular regions of high and low clarity. Coil loading is also an inevitable byproduct of subject positioning inside the bore, which decreases the signal that the region of interest (ROI) receives for the same input power. Several remedies have been proposed in the literature to remedy the standing wave effect, including the placement of high permittivity dielectric pads (HPDPs) near the ROI. Despite the success of HPDPs at smoothing out image brightness, these pads are traditionally bulky and take up a large spatial volume inside the already small MR bore. In recent years, artificial periodic structures known as metamaterials have been designed to exhibit specific electromagnetic effects when placed inside the bore. Although typically thinner than HPDPs, many metamaterials in the literature are rigid and cannot conform to the shape of the patient, and some are still too bulky for practical use in clinical settings. The well-known antenna engineering concept of fractalization, or the introduction of self-similar patterns, may be introduced to the metamaterial to display a specific resonance curve as well as increase the metamaterial’s intrinsic capacitance. Proposed in this paper is a flexible fractal-inspired metamaterial for application in 3 T MR head imaging. To demonstrate the advantages of this flexibility, two different metamaterial configurations are compared to determine which produces a higher localized signal-to-noise ratio (SNR) and average signal measured in the image: in the first configuration, the metamaterial is kept rigid underneath a human head phantom to represent metamaterials in the literature (single-sided placement); and in the second, the metamaterial is wrapped around the phantom to utilize its flexibility (double-sided placement). The double-sided metamaterial setup was found to produce an increase in normalized SNR of over 5% increase in five of six chosen ROIs when compared to no metamaterial use and showed a 10.14% increase in the total average signal compared to the single-sided configuration.

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2022-05