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Physical Chemistry

2022

Theses/Dissertations

Articles 1 - 11 of 11

Full-Text Articles in Physics

The Effect Of Ionization Density In Applications Of Radiation Detection, Dosimetry, And Therapy, Daniel Mulrow Dec 2022

The Effect Of Ionization Density In Applications Of Radiation Detection, Dosimetry, And Therapy, Daniel Mulrow

Arts & Sciences Electronic Theses and Dissertations

This dissertation covers a wide range of topics but is linked by the common theme of radiation interacting with materials and studying the result of those interactions. The introduction describes the fundamentals of how radiation interacts with material and how we are able to detect that radiation and the application of how we use those interactions in radiation oncology. The thesis starts with a chapter detailing the temperature dependence of the photophysics in two organic scintillators. This chapter is the foundation for a future study that will look the degree to which these scintillators can distinguish between gammas and neutrons …


Molecular Insights Into The Redox Of Atmospheric Mercury Through Laser Spectroscopy, Rongrong Wu Cohen Dec 2022

Molecular Insights Into The Redox Of Atmospheric Mercury Through Laser Spectroscopy, Rongrong Wu Cohen

Theses and Dissertations

The widespread pollution of mercury motivates research into its atmospheric chemistry and transport. Gaseous elemental mercury (Hg(0)) dominates mercury emission to the atmosphere, but the rate of its oxidation to mercury compound (Hg(II)) plays a significant role in controlling where and when mercury deposits to ecosystems. Atomic bromine is regarded as the main oxidant for Hg(0) oxidation, known to initiate the oxidation via a two-step process in the atmosphere – formation of BrHg (R1) and subsequent reactions of BrHg with abundant free radicals Y, i.e., NO2, HOO, etc. (R2), where the reaction of BrHg +Y could also lead to the …


Frontiers In The Self-Assembly Of Charged Macromolecules, Khatcher O. Margossian Oct 2022

Frontiers In The Self-Assembly Of Charged Macromolecules, Khatcher O. Margossian

Doctoral Dissertations

The self-assembly of charged macromolecules forms the basis of all life on earth. From the synthesis and replication of nucleic acids, to the association of DNA to chromatin, to the targeting of RNA to various cellular compartments, to the astonishingly consistent folding of proteins, all life depends on the physics of the organization and dynamics of charged polymers. In this dissertation, I address several of the newest challenges in the assembly of these types of materials. First, I describe the exciting new physics of the complexation between polyzwitterions and polyelectrolytes. These materials open new questions and possibilities within the context …


Pressure-Induced Modifications To The Structural And Optoelectronic Properties Of 2d Hybrid Organic-Inorganic Perovskites, Jesse Ratte Sep 2022

Pressure-Induced Modifications To The Structural And Optoelectronic Properties Of 2d Hybrid Organic-Inorganic Perovskites, Jesse Ratte

Electronic Thesis and Dissertation Repository

Recently, 2D hybrid organic-inorganic perovskites (HOIP) have garnered lots of research interest for their applications in optoelectronic devices, especially in solar cells. The optoelectronic properties of 2D HOIPs have yet to be optimized for these applications. High external pressure is well known to induce structural modifications to 2D HOIPs, and thus modify their optoelectronic properties. Herein, we report a study of the effects of high pressure (HP) on the structures and optoelectronic properties of cyclohexane methylamine (CMA) lead iodide (CMA2PbI4) and the structures of N,N-dimethylphenylene-p-diammonium (DPDA) lead iodide (DPDAPbI4).

High pressure measurements of CMA2PbI4 were performed using Raman spectroscopy, Fourier-transform …


Monitoring Bacteria Cultures Using Near Infrared (Nir) Binary Spectronephelometry (Bsn), Raman Spectra And Principal Component Analysis (Pca), Steven Ortiz May 2022

Monitoring Bacteria Cultures Using Near Infrared (Nir) Binary Spectronephelometry (Bsn), Raman Spectra And Principal Component Analysis (Pca), Steven Ortiz

Dissertations - ALL

Current noninvasive methods cannot continuously and simultaneously monitor the concentrations of cells and media components that define the state of native bacterial cultures, because of changing turbidity. A new technique, binary spectronephelometry (BSN) has the same or better sensitivity and precision for population monitoring as optical density at 600nm (OD600), while simultaneously measuring metabolic processes. The BSN algorithm uses laser induced emission to probe mildly turbid media i.e., propagation of light occurs in the single scattering regime. A BSN "training set" associates a grid of elastic emission measurements, comprising Rayleigh and Mie scattering, and inelastic emission measurements, comprising fluorescence and …


Electron-Positron Annihilation Lifetime Spectroscopy Of Mgo And Aluminum-Doped Mgo, Elise Liebow Mar 2022

Electron-Positron Annihilation Lifetime Spectroscopy Of Mgo And Aluminum-Doped Mgo, Elise Liebow

Honors Theses

Radiation is a form of energy that can damage materials at an atomic level. This has implications for the mobility of radioactive waste through containment materials. We are characterizing atomic defects in materials by using Electron-Positron Annihilation Lifetime Spectroscopy (EPALS). When an electron and positron come into contact with each other, they annihilate and release two antiparallel 511-keV gamma rays. In a pristine crystalline sample, positrons can easily annihilate with electrons, but in a sample with vacancies/defects in the crystal structure, positrons take longer to annihilate. Therefore, the more vacancies in a sample, the longer the average lifetime of a …


Inhibitors Of Alpha-Synuclein Aggregation, Jemil Ahmed Jan 2022

Inhibitors Of Alpha-Synuclein Aggregation, Jemil Ahmed

Electronic Theses and Dissertations

Alpha-Synuclein (αS) – a neuronal, disordered, presynaptic protein – aggregates into amyloid fibrils and accumulates in the substantia nigra pars compacta of Parkinson's Disease (PD) patients. The aggregation and accumulation of αS amyloid fibrils leads to death of dopaminergic neurons; a hallmark of PD. Although it’s not clear why αS aggregates, prior studies have found that intrastriatal injection of fibril alone is sufficient to cause PD pathology in mouse and non-human primates models. These observations implicate αS as a therapeutic target against PD.

Unfortunately, there are three caveats when attempting to target αS. First, αS is a neuronal protein expressed …


From Evaluating The Performance Of Approximations In Density Functional Theory To A Machine Learning Design, Pedram Tavazohi Jan 2022

From Evaluating The Performance Of Approximations In Density Functional Theory To A Machine Learning Design, Pedram Tavazohi

Graduate Theses, Dissertations, and Problem Reports

Density-functional theory (DFT) has gained popularity because of its ability to predict the properties of a large group of materials a priori. Even though DFT is exact, there are inaccuracies introduced into the theory due to the approximations in the exchange-correlation (XC) functionals. Over the 50 years of its existence, scientists have tried to improve the design of the XC functionals. The errors introduced by these functionals are not consistent across all types of solid-state materials. In this project, a high throughput framework was utilized to compare the theoretical DFT predictions with the experimental results available in the Inorganic Crystal …


Using Powder Diffraction To Give Insight Into Structures Of Ir2(Diisocyanomenthane)4x2 [Dimen] (X = Cl; Pf6; Bph4), Mairead Brownell Jan 2022

Using Powder Diffraction To Give Insight Into Structures Of Ir2(Diisocyanomenthane)4x2 [Dimen] (X = Cl; Pf6; Bph4), Mairead Brownell

Scripps Senior Theses

Ir2(dimen)42+ (dimen = 1,8-diisocyanomenthane) has been studied extensively as model compound to better understand catalysis of photochemical reactions. Although Ir2(dimen)42+ has been used primarily to observe the photophysical changes of metal-metal transitions, it gives great insight into the transitions that allow other d8-d8 metal complexes to undergo photochemical processes and generate hydrogen gas. The large visible range by which Ir2(dimen)42+ (1) can be electronically excited in solution is indicative of its two solution phase ground states, which interestingly have been hypothesized to resemble two unique packing structures observed in the powder state. In this study, the powder diffraction patterns of …


Electronic Structure Of Early Transition Metal Complexes Supported By Pyridine Polypyrrolide Ligands, Dylan Connor Leary Jan 2022

Electronic Structure Of Early Transition Metal Complexes Supported By Pyridine Polypyrrolide Ligands, Dylan Connor Leary

Graduate Theses, Dissertations, and Problem Reports

A thorough study of photoluminescent molecules involving the pyridine polypyrrole(ide) ligand platform has been conducted. A detailed analysis on speciation of the proligand H2(MesPDPPh) (H2MesPDPPh = 2,6-bis(5-mesityl-3-phenyl-1H-pyrrol-2-yl)-pyridine) and its dilithium salt Li2(MesPDPPh) revealed temperature- and solvent-dependent effects. These molecules, along with the hydrochloric acid adduct [H3(MesPDPPh)]Cl were found to exhibit short-lived photoluminescence in both tetrahydrofuran and benzene solution. These findings confirm the hypothesis that heavy-atom involvement is crucial for the favorable photophysical properties observed for the Zr(PDP)2 …


Exploring The Photophysics Of Brown Carbon Chromophores Using Laser-Based Spectroscopy And Computational Methods, Megan Elizabeth Alfieri Jan 2022

Exploring The Photophysics Of Brown Carbon Chromophores Using Laser-Based Spectroscopy And Computational Methods, Megan Elizabeth Alfieri

Dissertations, Theses, and Masters Projects

Atmospheric aerosols are made up of suspended liquids and solids in the atmosphere. These aerosols play a very important role in the solar energy exchange in Earth’s atmosphere as well have dramatic impact on human health. Different aerosols have different effects on the atmosphere depending on the physical properties of the aerosols.

The purpose of this research project is to understand how the structure of molecular chromophores impacts the solar absorption properties of aerosols. We propose a series of laboratory studies to investigate the outcomes from solar absorption of brown carbon chromophores: 1-phenylpyrrole, 2-phenyl-1-H-pyrrole, 2-phenylimadazole, as well as water complexes. …