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Steric Effects Of Alkyl Ammonium Salts On The Combustion Of Exchanged Smectite Clays, Celeste A. Keith 2018 Stephen F. Austin State University

Steric Effects Of Alkyl Ammonium Salts On The Combustion Of Exchanged Smectite Clays, Celeste A. Keith

Electronic Theses and Dissertations

Bomb calorimetry was explored as a new method for determining the cation exchange capacity (CEC) of clays. Smectite clays were modified with several alkyl ammonium salts varying in number of carbons and the spatial orientation of the carbons about the central nitrogen atom. The clays used, standards purchased from the Source Clay Repository, have CECs of 44, 80, 88, and 120 meq/100 g. Theoretically, the combustion energy of the organo-clays should be approximately the same for each salt. Any differences in energy would be due to the different structures of the salts and how they are oriented in the ...


Desalination Concentrate Disposal: Ecological Effects And Sustainable Solutions, Ryan Hanley 2018 University of Washington – Tacoma

Desalination Concentrate Disposal: Ecological Effects And Sustainable Solutions, Ryan Hanley

Global Honors Theses

Freshwater availability is a growing global concern, and desalination is often presented as the solution, but from this important technology comes issues of toxic waste. Ecosystems are delicate areas that contain species adapted to that specific location, and any chemical or physical changes can disrupt the fitness of species. The concentrate byproduct waste from desalination plants is toxic to species if the concentrate is not compatible with the receiving water body. A critical review of scientific articles, industry-leading books, conversations with industry experts, and information from the American Membrane Technology Association conference was used to analyze the current knowledge. Species ...


Investigation On The Dissociative Photoionization Mechanism Of Furfural, Investigation Of The Absolute Photoionization Cross Sections Of Three Potential Propargylic Fuels, And Ab Initio Analysis On Potential Superbases Of Several Hyperlithiated Species: Li3f2o And Li3f2(Oh)N (N = 1, 2, 3), Matthew Winfough 2018 University of San Francisco

Investigation On The Dissociative Photoionization Mechanism Of Furfural, Investigation Of The Absolute Photoionization Cross Sections Of Three Potential Propargylic Fuels, And Ab Initio Analysis On Potential Superbases Of Several Hyperlithiated Species: Li3f2o And Li3f2(Oh)N (N = 1, 2, 3), Matthew Winfough

Master's Theses

This thesis presents the study photoionization cross sections of three different propargylic biofuels; dipropargyl ether, propargyl alcohol, and propargylamine, in chlorine radical-initiated combustion experiments at the Chemical Dynamics Beamline (9.0.2) at the Advanced Light Source of the Ernest Orlando Berkeley National Laboratory in Berkeley, California. Additionally, the unimolecular dissociative photoionization mechanism of furfural was studied using photoelectron photoionization coincidence (PEPICO) spectroscopy at the vacuum ultraviolet beamline at the Swiss Light Source of the Paul Scherrer Institut in Villigen, Switzerland. Dissociation products and mechanisms for furfural were identified over a photon energy range of 10.9 to 14.5 ...


Dft Study Of The Covalent Functionalization Of Double Nitrogen Doped Graphene, Thuraya Faleh Alhabradi 2018 Atlanta University Center

Dft Study Of The Covalent Functionalization Of Double Nitrogen Doped Graphene, Thuraya Faleh Alhabradi

Electronic Theses & Dissertations Collection for Atlanta University & Clark Atlanta University

Covalent functionalization significantly enhances the utility of carbon nanomaterials for many applications. In this study, we investigated the functionalization of double nitrogen doped graphene by the addition of different alkyl and phenyl functional groups at N atoms in syn and anti-configurations. Density functional theory calculations at the B3LYP/def-SV(P) level were employed to understand the syn versus anti preference on functionalization. The bond lengths, bond angles, relative energies, deformation energies and HOMO-LUMO energy gaps, of the syn and anti-configurations of the functionalized 2N-doped graphenes, have been compared. Functionalization with two groups leads to considerable deformation of 2N-doped ...


Advances In Local Vibrational Mode Theory And Unified Reaction Valley Approach (Urva), Yunwen Tao 2018 Southern Methodist University

Advances In Local Vibrational Mode Theory And Unified Reaction Valley Approach (Urva), Yunwen Tao

Chemistry Theses and Dissertations

Since the establishment of the Local Vibrational Mode Theory and the Unified Reaction Valley Approach (URVA), these two research pillars have been pushed forward in the CATCO group and played an important role in (i) characterizing the chemical bonds in molecules and (ii) molecular chemical reactions. This dissertation elaborates my contributions to the Local Vibrational Mode Theory and the Unified Reaction Valley Approach (URVA).

We have applied the Local Vibrational Mode Theory to hydrogen bonding in liquid water and proposed an explanation for the Mpemba effect. We explored and discovered new directions of applying local vibrational modes majorly in characterizing ...


Multi-Reference Systems In Chemistry; Unconventional Bonding In Organic Chemistry; Covalent Bonding In Transition Metal Clusters, Alan Wilfred Humason 2018 Southern Methodist University

Multi-Reference Systems In Chemistry; Unconventional Bonding In Organic Chemistry; Covalent Bonding In Transition Metal Clusters, Alan Wilfred Humason

Chemistry Theses and Dissertations

The geometries, chemical properties, and reactivities of molecules are determined by their electronic structure. The field of ab initio computational chemistry works to calculate the kinetic and potential energies between the nuclei and electrons of a molecule. These calculations usually begin with the determination the electronic ground state.

Molecules that cannot be adequately described with a single, ground state configuration are called \textit{multi-reference systems}, which require the calculation of a linear combination of all pertinent electronic configurations, with a corresponding increase in computational cost. This is not `black box' methodology, because solving these systems requires a good understanding of ...


Modeling Adsorption And Diffusion Of Atomic Oxygen On The Ag(111) Surface Using Kinetic Monte Carlo Simulations, Seth Spencer Street, Sharani Roy, Sara Isbill 2018 University of Tennessee, Knoxville

Modeling Adsorption And Diffusion Of Atomic Oxygen On The Ag(111) Surface Using Kinetic Monte Carlo Simulations, Seth Spencer Street, Sharani Roy, Sara Isbill

EURēCA: Exhibition of Undergraduate Research and Creative Achievement

Oxidized silver surfaces are widely used as industrial heterogeneous catalysts to oxidize small organic compounds, such as ethylene. While surface-adsorbed oxygen is known to participate in catalysis, it has been suggested that ‘subsurface’ oxygen adsorbed in the near-surface region of silver also plays important roles in surface reconstruction and reactivity. However, the formation, motion, and chemical behavior of subsurface oxygen in silver are not well understood. In the present work, a kinetic Monte Carlo (KMC) simulation has been developed using the Python programming language to computationally model the diffusion kinetics of atomic oxygen (AO) at the Ag(111) surface. This ...


Rare Earth Metal-Containing Ionic Liquids, Denis Prodius, Anja-Verena Mudring 2018 Ames Laboratory

Rare Earth Metal-Containing Ionic Liquids, Denis Prodius, Anja-Verena Mudring

Ames Laboratory Accepted Manuscripts

As an innovative tool, ionic liquids (ILs) are widely employed as an alternative, smart, reaction media (vs. traditional solvents) offering interesting technology solutions for dissolving, processing and recycling of metal-containing materials. The costly mining and refining of rare earths (RE), combined with increasing demand for high-tech and energy-related applications around the world, urgently requires effective approaches to improve the efficiency of rare earth separation and recovery. In this context, ionic liquids appear as an attractive technology solution. This review addresses the structural and coordination chemistry of ionic liquids comprising rare earth metals with the aim to add to understanding prospects ...


Pyrolysis Of Jet Propellants And Oxidation Of Polycyclic Aromatic Radicals With Molecular Oxygen: Theoretical Study Of Potential Energy Surfaces, Mechanisms, And Kinetics, Daniel E. Belisario-Lara 2018 Florida International University

Pyrolysis Of Jet Propellants And Oxidation Of Polycyclic Aromatic Radicals With Molecular Oxygen: Theoretical Study Of Potential Energy Surfaces, Mechanisms, And Kinetics, Daniel E. Belisario-Lara

FIU Electronic Theses and Dissertations

Two reaction classes have been studied computationally including the pyrolysis of various components of airplane fuels, such as decane, dodecane, butylbenzene isomers, and JP-10 (exo-tetrahydrodicyclopentadiene), and oxidation of a group of molecules belonging to the class of Polycyclic Aromatic Hydrocarbons (PAHs). Investigation of both reaction classes have been performed using ab initio quantum chemistry methods with the Gaussian 09 and MOLPRO programs at various levels of theory. Initially, Potential Energy Surfaces (PES) were generated at the G3(MP2,CC)/B3LYP/6-311G** level of theory for various radicals involved in the reactions as reactants, intermediates, transition states, and products. The ...


Detection Of Salen-Type Tracers For Subterranean Fluid Flow Monitoring Using Surface-Enhanced Raman Spectroscopy, Jenny C. Sanchez 2018 University of New Mexico

Detection Of Salen-Type Tracers For Subterranean Fluid Flow Monitoring Using Surface-Enhanced Raman Spectroscopy, Jenny C. Sanchez

Chemistry ETDs

A series of hydrocarbon and aqueous soluble salen-type ligands have been synthesized and characterized by electronic and vibrational spectroscopy. Aqueous soluble salen-type ligands were complexed to a metal and investigated as potential underground fluid flow tracers using Surface-Enhanced Raman Spectroscopy (SERS) as the analytical technique. Vibrational spectra obtained from SERS was shown to have enhanced the spectral signal for these complexes in low concentrations though did not show significant differences between the free ligands and their metal complexes. This research has shown that, with some structural modifications, salen-type ligands can be effective candidates as subterranean fluid flow tracers when SERS ...


Methylglyoxal Uptake Coefficients On Aqueous Aerosol Surfaces, David O. De Haan, Natalie G. Jimenez, Alexia de Loera, Mathieu Cazaunau, Aline Gratien, Edouard Pangui, Jean-Francois Doussin 2018 University of San Diego

Methylglyoxal Uptake Coefficients On Aqueous Aerosol Surfaces, David O. De Haan, Natalie G. Jimenez, Alexia De Loera, Mathieu Cazaunau, Aline Gratien, Edouard Pangui, Jean-Francois Doussin

Chemistry and Biochemistry Faculty Publications

In order to predict the amount of secondary organic aerosol formed by heterogeneous processing of methylglyoxal, uptake coefficients (γ) and estimates of uptake reversibility are needed. Here, uptake coefficients are extracted from chamber studies involving ammonium sulfate and glycine seed aerosol at high relative humidity (RH ≥ 72%). Methylglyoxal uptake coefficients on prereacted glycine aerosol particles had a strong dependence on RH, increasing from γ = 0.4 × 10–3 to 5.7 × 10–3 between 72 and 99% RH. Continuous methylglyoxal losses were also observed in the presence of aqueous ammonium sulfate at 95% RH (γAS,wet = 3.7 ± 0.8 ...


Computational Modeling Of Electronically Excited States In Cobalamin-Dependent Reactions., Brady D. Garabato 2018 University of Louisville

Computational Modeling Of Electronically Excited States In Cobalamin-Dependent Reactions., Brady D. Garabato

Electronic Theses and Dissertations

The current understanding of the photolytic properties of Vitamin B12 derivatives or cobalamins are summarized from a computational point of view. The focus is on two non-alkylcobalamins, cyanocobalamin (CNCbl) and hydroxocobalamin (HOCbl), two alkylcobalamins, methylcobalamin (MeCbl) and adenosylcobalamin (AdoCbl), as well as the stable cob(II)alamin radical. Photolysis of alkylcobalamins involves low-lying singlet excited states where photo-dissociation of the Co-C bond forms singlet-born alkyl/cob(II)alamin radical pairs (RPs). Potential energy surfaces (PESs) of low-lying excited states as functions of both axial bonds provide the most reliable tool for analysis of photochemical and photophysical properties. Due to the ...


Surface Reaction And Diffusion Kinetics In Semiconducting Metal Oxide Film Gas Sensors, Aravind Reghu 2018 University of Maine

Surface Reaction And Diffusion Kinetics In Semiconducting Metal Oxide Film Gas Sensors, Aravind Reghu

Electronic Theses and Dissertations

Chemiresistive metal oxide gas sensors based on materials such as SnO2, ZnO, and TiO2, have been investigated extensively by many researchers for a wide range of applications. The band bending model, based on the surface chemistry of highly reactive ionosorbed species (O2- or O-) and the semiconducting material properties of SnO2, TiO2 and ZnO, adequately predicts the dependence of the change in sensor conductivity (Δσ) as a function of target gas pressure and temperature. However, the band bending model is not applicable to gas sensors based on reducible oxides such as WO3, MoO3 ...


Singlet Oxygen Oxidation Of Guanine, 9-Methylguanine And Guanine-Cytosine Base Pair: Dynamics And Kinetics Revealed By Parallel Gas- And Solution-Phase Experiments And Computations, Wenchao Lu 2018 The Graduate Center, City University of New York

Singlet Oxygen Oxidation Of Guanine, 9-Methylguanine And Guanine-Cytosine Base Pair: Dynamics And Kinetics Revealed By Parallel Gas- And Solution-Phase Experiments And Computations, Wenchao Lu

All Dissertations, Theses, and Capstone Projects

Singlet oxygen (1O2) oxidatively generated damage of DNA gives rise to mutagenesis, carcinogenesis, and cellular death. Guanine is the most susceptible DNA target of 1O2. The related process has been studied over three decades but the mechanism has remained elusive. My thesis research has focused on reaction mechanism, dynamics and kinetics of 1O2 oxidation of guanine, 9-methylguanine and guanine-cytosine base pair, from the gas-phase bare ions, through hydrated clusters, to aqueous solution. Various techniques have been adapted in the work, including 1O2 generation and detection, guided-ion beam tandem mass spectrometry, gas-phase ion-molecule ...


Computational Study Of Lawesson’S Reagent Mediated Fluorenone Dimerization Forming 9,9’-Bifluorenylidene, Andrew Jourdan Eckelmann 2018 Missouri State University

Computational Study Of Lawesson’S Reagent Mediated Fluorenone Dimerization Forming 9,9’-Bifluorenylidene, Andrew Jourdan Eckelmann

MSU Graduate Theses

The ambition of this work is to start a path to the a priori rational design of high yield production for electron acceptors with finely tuned band gaps, from the comfort of an armchair. To this end, organic photovoltaics offer a cheap and sustainable means of manufacture using readily available materials and avoids the toxicity of some of the heavy metals used in first and second-generation solar cells such as cadmium. The microwave assisted Lawesson’s reagent mediated one-pot one-step solventless synthesis takes less than 3 minutes and results in an 84% yield of 9,9’-bifluorenylidene from two equivalents ...


Errata For Manuscript #34, Carl W. David, Jan Siroky 2018 University of Connecticut

Errata For Manuscript #34, Carl W. David, Jan Siroky

Chemistry Education Materials

An error in manuscript 34 of this collection concerning the Laplacian in spherical polar coordinates is corrected.


Computational And Analytical Modelling Of Droplet-Macroion Interactions, Myong In Oh 2018 The University of Western Ontario

Computational And Analytical Modelling Of Droplet-Macroion Interactions, Myong In Oh

Electronic Thesis and Dissertation Repository

Charged droplets involving macromolecules undergo distinct disintegration mechanisms and shape deformations as a consequence of droplet-macroion interactions. Three general classes of droplet-macroion interactions that have been identified in the Consta group are: contiguous extrusion of a linear macroion from a droplet, "pearl-necklace" droplet conformations, and "star"-shaped droplets. This dissertation probes in a systematic manner the onset and various outcomes of macroion-droplet interactions, using atomistic molecular dynamics and realistic examples of solvent and macromolecules.

When the charge-squared-to-volume ratio of a droplet is below but near a threshold value, certain flexible macromolecules, such as poly(ethylene glycol), extrude from a droplet ...


Reduction Of The Ordered Magnetic Moment And Its Relationship To Kondo Coherence In, Benjamin G. Ueland, Na Hyun Jo, Aashish Sapkota, W. Tian, Morgan W. Masters, Halyna Hodovanets, Savannah S. Downing, Connor Schmidt, Robert McQueeney, Sergey L. Bud’ko, Andreas Kreyssig, Paul C. Canfield, Alan Goldman 2018 Iowa State University and Ames Laboratory

Reduction Of The Ordered Magnetic Moment And Its Relationship To Kondo Coherence In, Benjamin G. Ueland, Na Hyun Jo, Aashish Sapkota, W. Tian, Morgan W. Masters, Halyna Hodovanets, Savannah S. Downing, Connor Schmidt, Robert Mcqueeney, Sergey L. Bud’Ko, Andreas Kreyssig, Paul C. Canfield, Alan Goldman

Ames Laboratory Accepted Manuscripts

The microscopic details of the suppression of antiferromagnetic order in the Kondo-lattice series Ce1-&ITx&ITLa&ITx&ITCu2Ge2 due to nonmagnetic dilution by La are revealed through neutron diffraction results for x = 0.20, 0.40, 0.75, and 0.85. Magnetic Bragg peaks are found for 0.20 <= x <= 0.75, and both the Ned temperature T-N and the ordered magnetic moment per Ce mu linearly decrease with increasing x. The reduction in mu points to strong hybridization of the increasingly diluted Ce 4f electrons, and we find a remarkable quadratic dependence of mu on the Kondo-coherence temperature. We discuss our results in terms of local-moment- versus itinerant-type magnetism and mean-field theory and show that Ce1-&ITx&ITLa&ITx&ITCu2Ge2 provides an exceptional opportunity to quantitatively study the multiple magnetic interactions in a Kondo lattice.


Evaluation Of Vaporization Enthalpies And Vapor Pressures Of Various Aroma And Pharmacologically Active Compounds By Correlation Gas Chromatography, Daniel Simmons 2018 University of Missouri, St. Louis

Evaluation Of Vaporization Enthalpies And Vapor Pressures Of Various Aroma And Pharmacologically Active Compounds By Correlation Gas Chromatography, Daniel Simmons

Theses

Scientists in the pharmaceutical, food, and aroma industries can benefit from reliable thermochemical data. Vaporization enthalpy and vapor pressure data are not available for all compounds. Furthermore, some literature data is conflicting. The goal of this work was to use a method called correlation gas chromatography (CGC) to generate reliable vaporization enthalpy data in instances where other experimental methods are not applicable. Vapor pressures of the targets were also calculated in cases where the required literature data on the standards used in this technique were available.

CGC involves making a standard cocktail that includes a mixture of standards and one ...


From Flasks To Applications: Design And Optimization Of Giant Quantum Dots Using Traditional And Automated Synthetic Methods, Christina J. Hanson 2018 University of New Mexico

From Flasks To Applications: Design And Optimization Of Giant Quantum Dots Using Traditional And Automated Synthetic Methods, Christina J. Hanson

Nanoscience and Microsystems ETDs

Semiconducting nanocrystals, also known as quantum dots (QDs), that emit light with near-unity quantum yield and are extremely photostable are attractive options as down-conversion and direct electricity-to-light materials for a variety of applications including solid-state lighting, display technologies, bio-imaging and optical tracking. Standard QDs with a core/thin shell structure display fluorescence intermittency (blinking) and photobleaching when exposed to prolonged room temperature excitation for single dot measurements, as well as significant reabsorption and energy transfer when densely packed into polymers or at high solution concentrations.

We have developed thick shell “giant” QDs (gQDs), ultra-stable photon sources both at the ensemble ...


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