Physical Sciences and Mathematics Commons^™

Limits Of Variationality In Full Configuration Interaction For The H2 Model System, Oscar Obed Rodriguez Vargas

Theses and Dissertations

We proposed a framework for exploring the limits of variationality in full configuration interaction (FCI) calculation of molecular electronic structure. We performed FCI calculations on the minimal basis (STO-3G) H2 model for the energy, gradient, and derivative coupling. These calculations were validated by finite difference. These quantities were recalculated with controlled injection of error in the FCI coefficient. The gradient was observed to be highly sensitive to error, while the energy and derivative coupling were robust to errors in the coefficients of nearly 10%. This study lays the groundwork for calculation of other derived quantities, such as the Hessian, adiabatic …

Flexible And Surface Modified Znsno3 Nanocubes For Enhanced Piezoelectric Power Generation And Wireless Sensory Application, Sk Md Ali Zaker Shawon

Theses and Dissertations

Piezoelectric systems and their mechanisms are held in high regard, due to their cost-effective structure and mechanical proficiency to harvest renewable energy. In the present article, we propose an aluminum-doped zinc stannate (ZnSnO3) piezoelectric nanogenerator that can be employed for the harvest of energy and sensory applications. In order to ensure and further enrich the piezoelectric mechanics and product outcome in our device, ZnSnO3 was doped with 1 wt% to 5 wt% of aluminum nanoparticles. We reported that 2 wt% of aluminum-doped ZnSnO3 showed the highest electrical output in terms of open circuit voltages and short circuit current.

The nanogenerator …

A Study Of Nanogenerator Based Flow Sensor, Farzana Tasnim

Theses and Dissertations

The utilization of kinetic energy from fluid flow to power sensory systems is experiencing an all-time high research focus. Invention of nanogenerators have fueled this research focus with unprecedented flexibility of applications. Many studies have reported on utilizing the mechanism of nanogenerator for sensing fluid flow. In this short work, we have summarized different types of self-powered nanogenerator-based flow sensors and their applications. We have also classified the use of Nanogenerator based flow sensors in different fields, such as Bio-medical Application, Fluid velocity sensing, and Chemical Detection. In the Bio-medical field, the flow sensor can be used for the patient’s …

Total Synthesis Of Cytotoxic Mansouramycins From Amino Acids, Beatriz Gamez

Theses and Dissertations

Natural products produced by plants, animals, and microorganisms are of significant importance in chemistry for being major sources of molecular scaffolds essential for new drug discovery. Mansouramycins are cytotoxic bioactive compounds containing isoquinoline skeletons with substituents on the quinone and pyridine rings that may be difficult to synthesize. Synthetic processes exist for compounds B and D, however, there exists an absence of simple synthetic approaches to all four alkaloids.

This project aims to provide a general total synthetic pathway to Mansouramycins A—D from amino acids for possible use in cancer treatment via these isoquinolinequinones. Preliminary experimentation suggests there may be …

The Dmap-Catalyzed Acylation Of Alcohol -- A Mechanistic Study, Tania Veronica Alvarez Castro

Theses and Dissertations

The mechanistic studies of Acylation of Alcohols catalyzed by 4-(N,N- Dimethyl-amino)-pyridine (DMAP) has been heavily studied in the literature. This reaction has attracted considerable interest from the synthetic and mechanistic points of view in recent years. In this research, the acylation of alcohols is prepared from cyclohexanol and acetic anhydride that is catalyzed by DMAP using triethyl amine (NEt3) as the auxiliary base and dichloromethane (DCM) as solvent. The reaction and final product will be analyzed by using gas chromatography (GC) and reaction progress kinetic analysis (RPKA). The mechanistic insights obtained in the present study should be useful for understanding …

Chemical Investigation Of Avocado (Persea Americana) Seed Husk (Testa): A Waste Of Waste, Orlando A. Castillo Scheren

Theses and Dissertations

Food chemistry is a new field in the world and is currently still expanding into the types of market in which it can be tapped into. There are about 1.3 billion tons of food waste produced in 2016 in the world, and food chemistry is going to help get rid of that waste by finding new and exciting applications to the things currently considered as waste. In these products, there might be new and undiscovered drugs that can be used in the market to help treat diseases for which might not have a cure at the current moment. The avocado …

Synthesis, Characterization, And Application Of Meso-Tetraphenyl Metalloporphyrin Photocatalysts Under Visible Light, Alexis Echavarria

Theses and Dissertations

The photocatalytic activity of meso-Tetraphenyl Metalloporphyrins with different metal centers was investigated. The synthesized metalloporphyrin photocatalysts was performed and analyzed using FT-IR spectroscopy, UV-VIS spectroscopy, and powder X-Ray Diffraction analysis. The synthesized TPP crystals were determined to be tetragonal crystal structure and the structure was observed in all synthesized metalloporphyrin catalysts. The Soret (B) bands, Q bands, FT-IR functional groups were identified. Reaction progress was investigated by sampling at intervals of one hour and analysis of the samples was performed using Gas Chromatography-Mass Spectrometry. GC-MS analysis was used to identify the products of the photochemical catalytic redox reactions performed under …

Chemical Modification And In Silico Validation Of Medicinally Privileged Molecular Scaffolds As Kras And Sars-Cov-2 Protease Inhibitors, Precious M. Okwuchukwu

Theses and Dissertations

Coronavirus disease was declared a global pandemic by WHO in March 2020, cancer is the second leading cause of death by a disease. Several scientists around the world are working relentlessly to discover an effective remedy to eradicate these deadly diseases. A natural polyphenol (magnolol) has been isolated from a tree Magnolia grandiflora (family Magnoliaceae) found on UTRGV campuses. This research is focused on design of a series of chemically modified sulfonyl derivatives based on the isolated magnolol framework and other medicinally privileged molecular scaffolds framework that can effectively bind to the COVID-19 main protease, SARS- CoV-2 3CL protease …

Thermal And Spectroscopic Investigations On Polymer-Based Nanofibers, Omosola Oriretan

Theses and Dissertations

Nanofibers of Poly (ethylene oxide), PEO, Poly (vinylpyrrolidone) PVP, Co-nanofiber of PEO-PVP and PEO nanocomposite of various Fullerene compositions were prepared by dissolving PEO, PVP and Fullerene in water. The Fullerene nanoparticles were added to the PEO solutions, the mixtures were homogenized under high power sonication. The PEO solutions, PVP solutions, the co-polymer solutions of PEO-PVP and the PEO -Fullerene solutions were centrifugally spun using Force spinning™ machine. The obtained nanofibers and the nanocomposites were subjected to FTIR analysis, Raman analysis and various heating and cooling cycles with heating and cooling rates ranging from 10C/min to 600C/min using differential scanning …

Nonwovens Of Ceramic Decorated Cellulose Based Fine Fibers For Leaded Water Purification, Alejandro J. Castillo

Theses and Dissertations

Fine fibers of cellulose acetate were Forcespun and used to make nonwoven mats of cellulose. Nonwovens were activated using a solution combustion synthesis which deposited iron nitride onto fibers. Cellulose and cellulose composite mats were tested as adsorbents for lead ion in water. Cellulose showed slightly higher adsorption capacities (mg/g) up to 1300 mg/g lead loading. Adsorption data were further analyzed using several isotherms, of which the Dubinin-Raduskevich gave the best fits.

Flexible Dye-Sensitized Solar Cells: A Study Of Photoanode And Counter Electrode Materials, Brishty Deb Choudhury

Theses and Dissertations

Compare to flat devices based on rigid substrates, fiber-shaped dye sensitized solar cells hold advantages of smaller size, light weight, facile fabrication, flexibility, and low cost, thus a promising direction for applications such as wearable electronic devices. Due to their unique photovoltaic properties, nanostructured morphologies of TiO2 on flexible substrate have been studied extensively in the recent years for applications in dye sensitized solar cells (DSSCs). Micro-structured electrode materials with high surface area can facilitate rapid charge transport and thus improve the light-to-current conversion efficiency. In the first part of this work the nano-tree morphology of the TiO2 photoanode material …

Unbinding Of Testosterone From The Androgen Receptor And Two Bf-3 Site Mutants, Muniruzzaman Chowdhury

Theses and Dissertations

The androgen receptor (AR) can be activated by molecules binding in the steroid binding pocket. It can also be regulated allosterically by cofactors binding to the AF-2 surface site as well as by exogenous small molecules binding to the BF-3 surface site. Recent data indicated that mutations in the BF-3 site changed the amount of the endogenous steroid needed to activate the receptor, indicating that mutations of BF-3 can cause an allosteric effect. Molecular dynamics and steered molecular dynamics simulations were used to study the allosteric effect of the mutations on AR structure and the unbinding pathways of testosterone (TES) …

The Rotational Spectrum Of 1,1-Diiodoethane, Michael Joseph Carrillo

Theses and Dissertations

The first chapter of this thesis introduces the basic theory of rotational spectroscopy. This includes the theory of a rigid rotor, centrifugal distortion, and hyperfine effects. The theory behind diatomic systems is explained first, and then expanded to the asymmetric top system. The second chapter encompasses a brief overview on the development of microwave spectroscopy and discusses the instruments that were utilized during this study, namely the cavity-based and chirped-pulse Fourier transform microwave spectrometers. Chapter three describes the quantum chemical calculation methods and basis sets that were applied throughout this study. Chapter four discusses the progress of data analysis of …

Exploring Pyrochlore Host For Upconversion And Downconversion Luminescence Materials, Mitzy A. Penilla Garcia

Theses and Dissertations

Pyrochlore has been the focal point of research in materials science community in the area of nuclear waste host, thermal barrier coatings, solid oxide fuel cell, catalyst, magnetism, luminescence etc. Such application arises due to their unique properties such as wide band gap, high radiation stability, low thermal conductivity, high dialectic constant. The fact it also has high structural ability, low phono energy and ability to accommodate dopant ion at both A- site and B-site; they are considered excellent host for inorganic phosphors. Here research work is directed towards synthesizing optical materials having high quantum efficiency for down-conversion (DC) and …

Elucidating The Binding Pockect Of The Gpr119 Receptor, A Type 2 Diabetes Target, Matthew Dy Rosales

Theses and Dissertations

An in-house homology model of the GPR119 receptor was used to identify residues which may affect ligand binding and ligand-dependent activity through computational and experimental studies. In a docking study comparing an agonist and its inverse agonist structural analog, Leu5.43169, L6.52242 and Ser1.324 appear to be involved in ligand binding. These residues were mutated experimentally to test the predictions of the homology model. The in vitro studies indicate that Leu5.43169 and Ser1.324 mutations cause ten-fold and six-fold decreases in ligand-induced cAMP formation, indicating their importance in ligand-induced activation. Leu6.52242 mutations show minimal effect in cAMP production, indicating a lesser involvement …

Photocatalytic Degradation Of Simazine Under Visible Light Using Zinc Oxide/Molybdenum Disulfide Heterostructures, Alexandria Castillo

Theses and Dissertations

The photocatalytic degradation of simazine under visible light by using ZnO/MoS2 heterostructures was investigated. Reaction parameters studied to optimize simazine degradation included pH, loading mass of the photocatalyst, and percentage of MoS2 in the heterostructure. pH 2 was the optimal environment for the degradation reaction of all catalysts. A loading mass of 20 mg for each of the ZnO/MoS2 photocatalysts was determined to be the most effective for in the degradation process. The degradation reactions were observed to follow 2nd order kinetics for all photocatalysts at all temperatures. Band gap studies confirmed a lower energy than that of pure ZnO …

Organic-Inorganic Hybrid Materials For Piezoelectric/Triboelectric Nanogenerator, Aminur Rashid Chowdhury

Theses and Dissertations

Nanogenerator has been a major focus among researchers of recent time due to its versatile use in everyday life. Though the discovery of the piezoelectricity and the triboelectricity dates back to 19th century, the use of these phenomena has not been in practical use till 2006. In this study we demonstrate the practical application of piezoelectric and triboelectric nanogenerator comprised of different copolymer and piezoelectric ceramic. The largely known piezoelectric polymer Polyvinylidene fluoride (PVDF) has also been utilized. The enhancement of piezoelectric properties of PVDF has been achieved by utilizing surface activation of accommodating ceramic. The Li doped ZnO has …

Removal Of As (Iii) And As (V) From Potable Water Using Zno Nanoparticles, Grecia Torreblanca Baez

Theses and Dissertations

Heavy metal and toxic element contamination of the environment has been increasing with increasing industrialization. Arsenic has become an element of particular concern because of its toxicity, which is oxidation state dependent. As(III) is observed to be much more toxic than As(V), as well the removal is more difficult than As(V) in traditional water treatment technology. In the present study, As (III) and As(V) removal was investigated using a zinc oxide nanomaterial that was synthesized using a titration/precipitation technique, and characterized using powder x-ray diffraction. In the present study, the kinetics of adsorption, the adsorption isotherms as well as the …

The Development Of Screening Platforms To Identify Novel Anti-Infectives That Inhibit Protein Synthesis In Pseudomonas Aeruginosa, Casey Anne Hughes

Theses and Dissertations

Pseudomonas aeruginosa, a Gram-negative opportunistic pathogen, is a leading cause of nosocomial infections and is becoming increasingly antibiotic resistant. Aminoacyl-tRNA synthetases (aaRSs) catalyze the covalent attachment of amino acids to their cognate tRNAs and serve as validated targets for the development of new anti-infectives. In P. aeruginosa, the genome contains two genes (tyrS and tyrZ) which encode two distinct TyrRS enzymes. The genes encoding both P. aeruginosa TyrRS-Z and TyrRS-S were cloned, overexpressed in E. coli cells, and purified to homogeneity. Both forms of TyrRS were active in aminoacylation and were developed into screening platforms using scintillation proximity …

Molten-Salt Synthesized Pyrochlore Nanoparticles For Multifunctional Applications, Jose P. Zuniga

Theses and Dissertations

There is a need in the scientific world to design and develop high quality nanomaterials with multifunctional applications. In this work, we explore the molten-salt method (MSS) as a new green method for the synthesis of complex metal oxides. We adjusted all synthesis parameters such as time, temperature and pH to generate an optimum La2Hf2O7 nanoparticle with a well define shape and surface. Activator ions such as Eu3+, Tb3+, Dy3+, Bi3+ and uranium ion (U4+, U6+) were used to monitor its structural and optical behavior effect when doped.

Our results showed effective quantum yield, thermal, pressure stability, near to white …

Studies On Regulation Of Dihydrotestosterone Binding To And Releasing From The Androgen Receptor, Tahyra M. Resto Santos

Theses and Dissertations

The androgen receptor (AR) is a nuclear receptor that responds to testosterone and 5α-dihydrotestosterone (DHT) by modulating gene expression in a variety of cells, including prostate and muscle tissues. Studies of small molecule interaction with AR have shown diphenyl compounds inhibiting through a binding site labeled Binding Function 3 (BF3). The goal of this research is to analyze the interaction of the BF3 site with DDT and related compounds. Amino acids that are exposed on the surface of the BF3 that might interact with different compounds were mutated. Mutant proteins were tested experimentally for their impact on the inhibition the …

Three Dimensional Carbon Nanotube Yarn Based Perovskite Solar Cells, Istiak Hussain

Theses and Dissertations

Perovskite solar cells (PSC) have emerged as a promising photovoltaic technology in lab scale with a short time of research due to their high power conversion efficiency, simple device fabrication, all solid-state structure and the possibility to ingrate the traditional device into fiber format. In this work, a three-dimensional (3D) perovskite solar cell is demonstrated using functionalized carbon nanotube yarn (CNT) as both cathode and anode. TiO2 and 2,2,7,-7-tetrakis(N,N-di-p-methoxyphenylamine)-9,9'-spirobifluorene (Spiro-OMeTAD) are used as the electron transporting and hole transporting material respectively. The TiO2 oxide layer is deposited on the top of the twisted carbon nanotube yarn and annealed with TiCl4 …

Green Synthesis/Biosynthesis Of Silver Nanoparticles By Using Orange Peel Extract, Leela Joshi

Theses and Dissertations

Joshi, Leela, Green Synthesis/Biosynthesis of Silver Nanoparticles by Using Orange Peel Extract. Master of Science (MS), December, 2018, 40 pages, 23 figures, references, 36 titles. In this work, we report synthesis of silver nanoparticles (AgNPs) with an average size of ~6 nm. The aqueous solution of Ag+ ions is reduced using an aqueous extract from orange peel (Citrus Sinensis) at varying pHs. Reduction of Ag+ ions in solution was monitored using UV-visible absorption spectroscopy, and the corresponding surface plasmon resonance of AgNPs at 435 nm. The solution changed color from yellow to reddish-brown upon bioreduction of silver nitrate in orange …

Photocatalytic Degradation Of Simazine Using Zno/Go Composites, Kenneth Ray Flores

Theses and Dissertations

The photocatalytic degradation of simazine (SIM) by Zinc oxide/graphene oxide (ZnO/GO) composites, under visible light irradiation, was investigated to determine various reaction parameters, of initial pH, ZnO loading on GO, and catalyst mass. A pH of 2 was determined to be the optimal reaction pH for all ZnO/GO catalysts. A loading mass of 40mg for the 20 & 30mmol composites; whereas a 10mg mass was determined to be most effective for the 10mmol composite. The reaction followed second order kinetics for the degradation process, the reaction dependence was determined to be on the concentration of SIM in solution. All ZnO/GO …

Effects On Altering Reaction Conditions In Suzuki Cross Coupling Reactions Using The Microwave, Javier Alejandro Perez

Theses and Dissertations

Over the last few decades, Suzuki coupling has become a common process for the synthesis of intermediates in pharmaceutical and industrial applications. It is well known that palladium is an effective catalyst for the formation of cross-coupled products. Therefore, this catalyst was tested in a series of reactions. Also, it is believed that other catalyst with similar properties to palladium can work, for example cerium. Therefore, a cerium hydroxide catalyst was synthesized in lab and used as a potential catalyst for the Suzuki reaction. For this study, some bases were investigated (NaOH, Na2CO 3, K3PO4, NaNO3, NaHCO3, etc) for the …

Functionalized And Nanostructured Fibers For Photocatalysis And Energy Conversion, Jared R. Jaksik

Theses and Dissertations

Fiber-type / flexible materials present a unique opportunity for the incorporation of photocatalytic / energy generating technology, as they typically have a broad surface area exposed to light (clothing, curtains, carpet). In this work, several methods of harvesting incident light striking a flexible substrate to perform useful work are examined. In the first section a gold and silver nanoparticle augmented TiO2 thin film textile coating is evaluated for its self-cleaning / UV-protective / anti-microbial properties, and stability of the film / substrate over time is examined. In the second section a dye sensitized / hybrid type solar cell architecture based …

Microwave-Assisted Ring-Opening Polymerization Of Poly(Ε-Caprolactone), Nancy Obregon

Theses and Dissertations

Poly(ϵ-caprolactone) (PCL) is a biodegradable polyester notorious by its promising properties and applications in the biomedical field. In this work, microwave-assisted ringopening polymerization (ROP) of ϵ-caprolactone (ϵ-CL) was performed. Stannous octoate [Sn(Oct)2] was used as catalyst with and without an alcohol initiator. The different initiators tested were glycerol, diethylene glycol (DEG) and poly(ethylene) glycol (PEG). Aiming to establish reaction parameters, the influence of different reaction times, temperatures, and monomer:initiator:catalyst ratios were examined. It was observed that the reaction was obtained and high molecular weight PCL was achieved successfully without an initiator. However, mixed results were obtained using an initiator. Products …

Experimental And Computational Studies Of Rotation And Proton Tunneling In Organic Molecules And Molecular Dimers, Agapito Serrato Iii

Theses and Dissertations

An introduction to the relations of classical and quantum mechanics are presented in brief. As is an overview of the instrumentation and quantum chemical analysis performed to characterize the molecules presented in in this thesis. The pure rotational spectrum of 3,3,3-trifluoro-2(trifluoromethyl)propanoic acid, perfluorobutyric acid–formic acid dimer, and tropolone–formic acid dimer were measured using high-resolution microwave spectroscopy. The spectra have been observed using a cavity-based Fourier-transform microwave (FTMW) spectrometer and/or a chirped-pulse FTMW.

Removal Of Chromium(Vi) And Chromium(Iii) Ions From Aqueous Solution Using Bio-Char Generated From Agricultural Waste Products, Diego Fernando Gonzalez

Theses and Dissertations

Heavy metals are one of the most persistent and prevalent contaminants in the aquatic environment. The removal of chromium from aqueous solution, especially in the hexavalent form is difficult. New technologies, techniques and/or new materials have been designed in order to effectively and efficiently remove chromium from the aqueous environment. The project focuses on the comparison of the effects of pH, time, temperature, binding capacity on bio-char’ generated from agricultural waste produces vs an amino modified derivative of the bio-char. Pineapple skins were dried, ground, sieved, and pyrolyzed to produce a bio-char material. The bio-char was analyzed using FTIR to …

Synthesis Of Tetraethyl ((2-Amino-1,4-Phenylene)Bis(Methylene)) Bis(Phosphonate): An Intermediate In The Synthesis Of Amino-Substituted Conjugated Materials, Ariel Ivan Torres Burgueno

Theses and Dissertations

Discussed here are the syntheses of the phosphonate precursors for the Wittig-Horner synthesis of poly-phenylene vinylene (PPV) and distyrylbenzene (DSB) derivatives and their respective distyrylbenzene analogs containing amino moieties. The synthesis of the different compounds was achieved through bromination, Michaelis-Arbuzov reaction, reduction of the nitro group with a commercial cobalt sulfide catalyst and sodium borohydride. Preliminary evidence for the synthesis of amino substituted distyrylbenzene and of nitro/alkoxy substituted poly(p-phenylene vinylene) was obtained. Characterization of the products was performed by 1H-NMR. Preliminary results of the synthesis of a novel amino-substituted distyrylbenzene (DSB) are presented. The luminescence of the new DSB was …