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Articles 61 - 90 of 325

Full-Text Articles in Chemistry

Seaweed As A Carrier For Microplastics, Stephanie M. Rodriguez Jan 2020

Seaweed As A Carrier For Microplastics, Stephanie M. Rodriguez

Honors Undergraduate Theses

Analysis of seaweed as a vector for microplastics is an integral part of understanding the formation and deposition of micro-sized plastic waste in seawater. The project itself originated due to the influx of seaweed (and mismanaged plastic waste) residing on the shores of St. Kitts and Nevis and the constant deposition of plastic pollution intertwined within the seaweed. The natural occurrence of the two together lead to the consideration of fragmented plastics remaining on the seaweed. The objective of this research is to stain, identify, and quantify the concentration of microplastics sourced from both store-bought and environmental seaweed samples. A …


A Nested Pcr Strategy For Recovering Highly Discriminatory Y-Str Dna Profiles From Trace Male Dna Samples, Anna Kimball Jan 2020

A Nested Pcr Strategy For Recovering Highly Discriminatory Y-Str Dna Profiles From Trace Male Dna Samples, Anna Kimball

Electronic Theses and Dissertations, 2020-2023

DNA profiling is an effective method of identifying individuals in forensic casework. In sexual assault cases in particular, male donor DNA can be genotyped using Y chromosome short tandem repeat (Y-STR) analysis even in the presence of significant levels of female DNA. The recently released recommended national standard for sexual assault evidence collection from the victim is within 5 days after the sexual assault, with the probability of obtaining a male DNA profile diminishing significantly thereafter due to degradation and/or loss of sperm. The present study was designed to develop a method of obtaining a highly probative DNA profile with …


A Solid-Solution Approach To Multivariate Metal-Organic Frameworks And Their Interactions With Light, Wesley Newsome Jan 2020

A Solid-Solution Approach To Multivariate Metal-Organic Frameworks And Their Interactions With Light, Wesley Newsome

Electronic Theses and Dissertations, 2020-2023

This thesis studies the application of a substitutional solid solution (SSS) approach to multivariate metal organic frameworks (MTV MOFs) with a focus on preparing functional organic-inorganic materials. MOFs are a class of crystalline coordination polymers that form 3-dimensional structures with pores. The empty space in the unit cell of these materials allows for the incorporation of functionalized links and leads to a sub-class known as MTV MOFs, where multiple links of varied functionality are incorporated into the same material. MTV MOFs function similarly to the inorganic concept of SSS were a solute atom is dissolved inside a matrix, allowing for …


Sorption Of U(Vi) Onto Manganese Oxides In The Presence Of Siderophore Desferrioxamine-B, Morgan Snyder Jan 2020

Sorption Of U(Vi) Onto Manganese Oxides In The Presence Of Siderophore Desferrioxamine-B, Morgan Snyder

Electronic Theses and Dissertations, 2020-2023

Anthropogenic activities, such as uranium mining and the production of nuclear energy and nuclear weapons, have led to significant uranium contamination of the environment, leaving populations vulnerable to negative health effects. In order to effectively remediate uranium contamination, the mobility of uranium in the environment and its natural attenuation through sorption with active mineral phases, needs to be studied in depth first. This study aims to determine how U(VI) mobility is affected by manganese oxides in the presence and absence of siderophore Desferrioxamine-B (DFOB). Experiments focused on two common manganese minerals, pyrolusite (ß-MnO2) and manganite (γ-MnOOH). Adsorption experiments with U(VI)-DFOB …


Quantum Biology? From Dna Point Mutations To Fibril Formation In Alzheimer Disease, Eduardo Romero Camacho Jan 2020

Quantum Biology? From Dna Point Mutations To Fibril Formation In Alzheimer Disease, Eduardo Romero Camacho

Electronic Theses and Dissertations, 2020-2023

In the '60s, Löwdin explored the realm of Quantum Biology. Löwdin defined Quantum Biology as the use of quantum mechanics to study the activity and molecular properties of biologically active molecules such as DNA, RNA, and proteins. This dissertation aims to describe molecules of biological interest such as DNA base pairs and amyloid-beta peptides and treat them using a quantum mechanical approach. We used electronic structure methods to achieve the quantum biological nature of these molecules under our computational power, tools, and techniques. In chapter 2, we present the quantum mechanical description of the spontaneous mutations in DNA base pairs …


Engineering Noble-Metal Nanostructures For Biosensing Applications, Haihang Ye May 2019

Engineering Noble-Metal Nanostructures For Biosensing Applications, Haihang Ye

Electronic Theses and Dissertations

The ability to engineer noble-metal nanostructures (NMNSs) in a controllable manner and to understand the structure-dependent properties greatly boost our knowledge in rational design of biosensing technologies. In particular, as a type of highly efficient peroxidase mimics, NMNSs hold promising potential to break through the bottleneck of conventional enzyme-based in vitro diagnostics. During the time of my Ph.D. study, I have successfully: 1) directed a two-step method involving seed-mediated growth and chemical etching for the synthesis of Ru nanoframes (RuNFs) with face-centered cubic crystal phase and enhanced catalytic activities; 2) demonstrated, for the first time, the inherent peroxidase-like activity of …


Methodological Improvements In The Mrna Profiling Assays For Incorporation Into Dna Casework Workflows, Paris Volk May 2019

Methodological Improvements In The Mrna Profiling Assays For Incorporation Into Dna Casework Workflows, Paris Volk

Electronic Theses and Dissertations

Currently, DNA profiling is the gold standard to identify an individual. However, determining body fluid origin is important in criminal investigations, offering additional information surrounding the circumstances of a crime. However, crime labs can only definitively identify blood and semen and presumptively saliva using techniques that consume time and sample and do not simultaneously identify all forensically relevant body fluids. This causes many crime labs to want to bypass body fluid identification altogether. Therefore, advances into more definitive molecular-based body fluid methods are necessary. One such technique is mRNA profiling because it provides a highly sensitive and specific approach to …


Chemistry And Structure Of Ru/Sio2 And Ru/Al2o3 Interfaces, Sameer Ezzat May 2019

Chemistry And Structure Of Ru/Sio2 And Ru/Al2o3 Interfaces, Sameer Ezzat

Electronic Theses and Dissertations

The resistivity size effect in nanoscale metals is of both scientific and technological interest, the latter due to its importance to interconnects between transistors in integrated circuits. In this work we report the variation of resistivity associated with surface scattering of ex-situ annealed single crystal Ru thin films grown on sapphire substrates by sputter deposition. A set of samples were overcoated with dielectric and subjected to a variety of reducing and oxidizing anneals. The changes in the chemistry and structure of the dielectric interface induced by the anneals, as determined by x-ray reflectivity and x-ray photoelectron spectroscopy measurements, are related …


Detection Of Mercury Through Surface Plasmon Resonance Of Immobilized Gold Nanorods, Khang Trieu May 2019

Detection Of Mercury Through Surface Plasmon Resonance Of Immobilized Gold Nanorods, Khang Trieu

Electronic Theses and Dissertations

Mercury is a known environmental pollutant that can damage the brain, heart, kidney and lungs upon exposure. Emissions from fossil fuel plants can release mercury into the air, where it can settle into the water supply and be exposed to human and aquatic life. The use of gold nanorods functionalized on solid substrates as a mercury sensor in tap water samples is investigated herein. The functionalization of the substrates involves the physical immobilization of the nanorods onto the solid surface through the use of (3-mercaptopropyl)trimethoxysilane (MPTMS). The immobilization of the nanorods drastically increases their stability, allowing for use in complicated …


Novel Fuel-Producing Fungi And Methodologies For Increasing Fuel Production, Yuemin Wang Kovaleff May 2019

Novel Fuel-Producing Fungi And Methodologies For Increasing Fuel Production, Yuemin Wang Kovaleff

Electronic Theses and Dissertations

An endophytic fungus Hypoxylon sp. (BS15) has recently been isolated and found to produce volatile organic compounds (VOCs) that have potential relevance as hydrocarbon fuels. In the work described here, the traditional refined carbohydrate (e.g., sucrose) diet source was replaced by simple sugars produced using a solvent free green chemistry mechanocatalytic method involving ball milling in the solid. BS15 is able to grow on this degraded cellulose as well as the more traditional potato dextrose broth. The volatile compounds produced from both media were largely the same. Unfortunately, it is observed that long term in vitro growth of BS15 results …


Synthetic Design And Characterization Of Polycyclic Aromatic Compounds In Molecular And Extended System, Gavin Pour May 2019

Synthetic Design And Characterization Of Polycyclic Aromatic Compounds In Molecular And Extended System, Gavin Pour

Electronic Theses and Dissertations

The work presented herein focuses on the synthesis and characterization of polycyclic aromatic compounds for a wide variety of toxicological, analytical, and electronic applications. First, the modular synthesis of 12 dibenzo- and naphtho- fluoranthene polycyclic aromatic hydrocarbons (PAHs) via a Pd-catalyzed five-membered ring closing procedure is discussed. By understanding the various modes through which the Pd migrates during transformation, structural rearrangements were bypassed, obtaining regioselectivity through various redesigns in the synthetic route. Each compound in the serious was rigorously characterized via 1D/2D NMR, absorption and emission spectroscopy as well as cyclic voltammetry, which shows vast differences due to small structural …


Conformations Of Tricyanofuran-Type Metastable-State Photoacids, Juan E. Arias Jan 2019

Conformations Of Tricyanofuran-Type Metastable-State Photoacids, Juan E. Arias

Honors Undergraduate Theses

Tricyanofuran-type metastable-state photoacids, relative newcomers to the field of photochromism, outperform traditional light-controlled molecular switches in regards to applicability in biological systems. In a preliminary attempt to understand the underlying processes that govern these compounds, this thesis project establishes the isomeric identity of an unsubstituted tricyanofuran-type metastable-state photoacid, referred to as TCF 1 in this work. Two-dimensional nuclear magnetic resonance experiments are employed to experimentally determine the presence and identity of the open-form TCF 1 isomers. Electronic structure calculations are then used to provide quantitative insight into the experimental results. Experiment and theory show that four out of eight possible …


Split Probe Detection Of The Influenza A Virus For Improved Diagnostics In A Point Of Care System, Tamar Yishay Jan 2019

Split Probe Detection Of The Influenza A Virus For Improved Diagnostics In A Point Of Care System, Tamar Yishay

Honors Undergraduate Theses

A group of Influenza viruses, RNA containing viruses of the Orthomyxoviridae family, consists of Influenza virus types A-D and has been known to cause the Flu, a respiratory illness associated with numerous detrimental symptoms that can lead to death. Influenza A virus (IAV) is constantly changing and is capable of causing pandemics. Currently used diagnostic methods include virus culturing, immunoassays including rapid influenza detection tests (RIDTs), and molecular assays including those based on RT-PCR. Most of the methods can be only performed in the certified diagnostic laboratories equipped with sophisticated instrumentation and/or special biosafety facilities. The results using these methods …


Urinalysis Screening Of Drugs In Adulterated Samples Via Direct Analysis In Real Time -- High Resolution/ Mass Spectrometry (Dart-Hr/Ms), Bianca E. Olivieri Jan 2019

Urinalysis Screening Of Drugs In Adulterated Samples Via Direct Analysis In Real Time -- High Resolution/ Mass Spectrometry (Dart-Hr/Ms), Bianca E. Olivieri

Honors Undergraduate Theses

Current screening methods for drug analysis with urine samples includes examination of the sample with an immunoassay. These methods are used to determine the concentration of drug metabolites contained within the sample prior to further confirmatory testing. Drug testing plays a crucial role in maintaining safe workplace environments and safety of individuals. However, a positive result can lead to heavy consequences for the employee including suspension or removal from the workplace. Therefore, a majority of individuals add commonly known products into the sample to evade detection by developing a false negative result. Although specimen integrity examinations are performed to identify …


An Investigation Of Textile Fibers By Means Of Rgb Analysis Of Birefringence, Olivia F. Feild Jan 2019

An Investigation Of Textile Fibers By Means Of Rgb Analysis Of Birefringence, Olivia F. Feild

Honors Undergraduate Theses

Fiber analysis using birefringence has been around for years but has only recently been looked at more closely under a microscope. Recent scientists have proposed methods to correct issues found with fiber analysis using birefringence, yet there has not be a defined perfect method. This research will focus on correcting previously found issues with works by Michel-Lévy and Sorensen's, as well as other scientists involved and perfecting the analysis of fiber through birefringence. The goal will be to take this research one step further into the analysis of textile fibers by RGB value analysis and birefringence. The RGB values will …


Mechanochemically Synthesized Cobalt Oxide-Based Particles For The Reduction Of Nitrophenols And Impacting Factors To Its Mechanism, Lorianne R. Shultz Jan 2019

Mechanochemically Synthesized Cobalt Oxide-Based Particles For The Reduction Of Nitrophenols And Impacting Factors To Its Mechanism, Lorianne R. Shultz

Honors Undergraduate Theses

Mechanochemically synthesized cobalt oxide-based particles are employed for the catalytic reduction of 4-nitrophenol (4NP), a toxic water contaminant. This reduction produces 4‑aminophenol (4AP), a less toxic, pharmaceutical precursor for drugs such as paracetamol. The indicated reduction has been completed previously using noble metals and/or catalysts requiring extensive solvent use, and time as part of their preparation. The cost and synthesis of these noble metal catalysts hinders the sustainable broad scale application as an environmental remediation solution. The catalyst synthesis explored in this study utilizes the green chemistry technique of vibratory ball-milling and annealing cobalt oxide-based particles at different temperatures, producing …


The Schrödinger Equation With Coulomb Potential Admits No Exact Solutions, Ilia Toli Jan 2019

The Schrödinger Equation With Coulomb Potential Admits No Exact Solutions, Ilia Toli

Electronic Theses and Dissertations

We prove that the Schrödinger equation with the electrostatic potential energy expressed by the Coulomb potential does not admit exact solutions for three or more bodies. It follows that the exact solutions proposed by Fock [1–3] are flawed. The Coulomb potential is the problem. Based on the classical (non-quantum) principle of superposition, the Coulomb potential of a system of many particles is assumed to be the sum of all the pairwise Coulomb potentials. We prove that this is not accurate. The Coulomb potential being a hyperbolic (not linear) function, the superposition principle does not apply. The Schrödinger equation as studied …


Remediation Of Chlorinated Alkanes By Zero Valent Iron With Vitamin B12 And Utilization Of A Modified Gradual Release Of Responsibility Model In A Large Enrollment Chemistry Course, Nicole Lapeyrouse Jan 2019

Remediation Of Chlorinated Alkanes By Zero Valent Iron With Vitamin B12 And Utilization Of A Modified Gradual Release Of Responsibility Model In A Large Enrollment Chemistry Course, Nicole Lapeyrouse

Electronic Theses and Dissertations

The following dissertation looks at addressing environmental contaminants in the environment and the integration of an active learning style in an introductory chemistry course. It begins with addressing the concern for chlorinated propanes and ethane in the environment and the importance of looking into environmental remediation applications. This research looks at incorporating vitamin B12 as an environmentally friendly catalyst in the presence of zero valent iron for the reduction of chlorinated propanes and ethane. Chapter 2 presents the analytical methods and conditions in which samples were run. The results from these experiments are discussed in length in Chapter 3. Our …


A Complete Approach To Predict Biodistribution Of Nanomaterials Within Animal Species From In-Vitro Data, Edward Price Jan 2019

A Complete Approach To Predict Biodistribution Of Nanomaterials Within Animal Species From In-Vitro Data, Edward Price

Electronic Theses and Dissertations

Smart drug-design for antibody and nanomaterial-based therapies allows for optimization of drug efficacy and more efficient early-stage pre-clinical trials. The ideal drug must display maximum efficacy at target tissue sites, but to track and predict distribution to these sites, one must have a mechanistic understanding of the kinetics involved with the individual cells of the tissue itself. This process can be tracked through biological simulations coupled with in-vitro approaches, which result in a rapid and efficient in-depth understanding of drug transport within tissue vasculature and cellular environment. As a result, it becomes possible to predict drug biodistribution within live animal …


The Evaluation Of Classifier Performance On The Forensic Analysis Of Fire Debris And The Expansion Of The Substrate Database, Alyssa Allen Jan 2019

The Evaluation Of Classifier Performance On The Forensic Analysis Of Fire Debris And The Expansion Of The Substrate Database, Alyssa Allen

Electronic Theses and Dissertations

The current protocols in fire debris analysis rely on ignitable liquid pattern recognition and the identification of target compounds. These practices allow fire debris analysts to determine whether a sample contains or is absent of ignitable liquid residue and to classify that type of ignitable liquid based upon subjective thresholds. A statistical approach using computationally mixed datasets was devised in this research to generate an objective approach to the classification of fire debris samples and to determine error rates. Quadratic, linear, and partial least squares linear discriminant analysis (QDA, LDA, and PLS-DA) models were developed and evaluated to determine the …


Metastable-State Photoacids: Synthesis, Properties, And Applications, Parth Patel Jan 2019

Metastable-State Photoacids: Synthesis, Properties, And Applications, Parth Patel

Electronic Theses and Dissertations

Reversible photochromic compounds have the ability to reversibly change its color when it absorbs photons of a particular wavelength. This process of color change is a consequence of structural changes within the compound, such as cis-trans photo-isomerization. Some examples of photochromic compounds are spiropyrans, spirooxazines, diarylethenes and azobenzenes. These compounds have been extensively studied for decades, and are used in various applications such as biomedicine, chemical sensors and harvesting solar energy. However, majority of photochromic compounds are initially activated by ultraviolet (UV) light. The use of UV light is harmful for biological applications and photo-degrade the compound over repeated use. …


The Characterization Of Condom Lubricants And Personal Hygiene Products Using Dart-Tofms And Gc- Ms And The Investigation Of Gold Nanoparticle Behavior In Water And The Interaction With Blood Serum Proteins, Yasmine Moustafa Jan 2019

The Characterization Of Condom Lubricants And Personal Hygiene Products Using Dart-Tofms And Gc- Ms And The Investigation Of Gold Nanoparticle Behavior In Water And The Interaction With Blood Serum Proteins, Yasmine Moustafa

Electronic Theses and Dissertations

This dissertation is divided into two independent research projects. First, condom lubricants, sexual lubricants, and personal hygiene products (PHPs) were studied using direct analysis in real time-time-of-flight-mass spectrometry (DART-TOFMS) and gas chromatography-mass spectrometry (GC-MS). The purpose addressed the concern of perpetrators resorting to new tactics, i.e. using condoms to remove seminal fluid that could provide a DNA link to a suspect, leading to the need of the consideration of condom lubricants as pieces of sexual assault evidence. Due to condom lubricants having a chemical composition resembling PHPs, the investigation of both sample groups was analyzed to prevent false positives. Although …


Tumor-Targeted Conjugated Polymer Nanoparticles With Encapsulated Iron And Its Biomedical Application For In Vitro Killing Of Melanoma Cell Lines Through Ferroptosis Assisted Chemodynamic Therapy (Cdt), Khalaf Jasim Jan 2019

Tumor-Targeted Conjugated Polymer Nanoparticles With Encapsulated Iron And Its Biomedical Application For In Vitro Killing Of Melanoma Cell Lines Through Ferroptosis Assisted Chemodynamic Therapy (Cdt), Khalaf Jasim

Electronic Theses and Dissertations

Melanoma represents one of the most aggressive and lethal forms of skin cancer, with annually rising incidences throughout the world. Although chemotherapy modalities remain the mainstay of treatment, the therapeutic potential of chemotherapy typically is hampered by multidrug resistance (MDR) and nonspecific drug distribution that causes side-effects. To surmount such limitations, novel nanoformulations of low band-gap poly ({4,8-bis [(2-ethylhexyl) oxy] benzo [1,2-b:4,5-b?] dithiophene-2,6-diyl}{3-fluoro-2-[(2-ethylhexyl) carbonyl] thieno [3,4-b] thiophenediyl}) (PTB7) and poly [2,1,3-benzothiadiazole- 4,7- diyl [4,4-bis (2-ethylhexyl)- 4H-cyclopenta [2,1-b:3,4-b'] dithiophene-2,6-diyl]] (PCPDTBT) were fabricated by a reprecipitation method. These conjugated polymer nanoparticles were functionalized with the polypeptide endothelin-3 (EDN3-CPNPs) to target melanoma. The …


Magnesium-Based Treatment For The Degradation Of Octachlorodibenzofuran And Trinitrotoluene, Amal Mogharbel Jan 2019

Magnesium-Based Treatment For The Degradation Of Octachlorodibenzofuran And Trinitrotoluene, Amal Mogharbel

Electronic Theses and Dissertations

The aim of the present research is to investigate the efficacy of using ball-milled zero-valent magnesium (ZVMg) with and without activated carbon (AC) for the dechlorination of polychlorinated dibenzofurans. Three different solvent systems are presented here which are ethanol, ethanol/ethyl lactate (90:10), and 2-butoxyethanol. These solvents in combination with ZVMg with and without activated carbon were tested towards the degradation of octachlorodibenzofuran (OCDF, the most highly chlorinated PCDF congener). All the tested systems were very powerful and reductively dechlorinated OCDF to less chlorinated congeners. However, the system of ball-milled ZVMg and ethanol was the only system which converted OCDF and …


Thermo- And Zero-Valent Iron-Activated Persulfate Oxidation Of 3,5,6-Trichloro-2-Pyridinol In An Aquatic System, Roaa Mogharbel Jan 2019

Thermo- And Zero-Valent Iron-Activated Persulfate Oxidation Of 3,5,6-Trichloro-2-Pyridinol In An Aquatic System, Roaa Mogharbel

Electronic Theses and Dissertations

The compound 3,5,6-trichloro-2-pyridinol (TCPy), a metabolite of the broad-spectrum organophosphorous insecticide chlorpyrifos, is both more persistent and more water soluble than its parent compound. This difference, which allows TCPy to more readily leach into surface water and groundwater, has led to widespread contamination of TCPy in soils and aquatic environments. In this study, the degradation of TCPy by sulfate radicals was evaluated using zero valent ironactivated persulfate systems and heat activated persulfate system in aqueous media. Response surface methodology coupled with Box-Behnken design was applied in these studies to evaluate the effects of the independent variables on the mineralization of …


Improved System For Fabrication And Characterization Of Nanophotonic Devices By Multi-Photon Lithography, Rashi Sharma Jan 2019

Improved System For Fabrication And Characterization Of Nanophotonic Devices By Multi-Photon Lithography, Rashi Sharma

Electronic Theses and Dissertations

A new system for multi-photon lithography (MPL) was developed and used to fabricate three-dimensional (3D) structures with higher aspect ratio, better resolution, improved fidelity, and reduced structural distortion relative to a conventional implementation of MPL. A set of curved waveguides (Rbend = 19 μm, and 38 μm) and straight waveguides (length = 50 μm, Rbend = ∞) were fabricated in an epoxide photopolymer and optically characterized using light having a wavelength in vacuum of λ0 = 2.94 μm. The optical performance of the waveguides was compared to novel spatially-variant photonic crystals (SVPCs) previously studied in the group. The waveguides were …


Chemometric Applications In Fire Debris Analysis: Likelihood Ratios From Naive Bayes And Frequency Of Component And Pyrolysis Product Occurrence, Anuradha Akmeemana Jan 2019

Chemometric Applications In Fire Debris Analysis: Likelihood Ratios From Naive Bayes And Frequency Of Component And Pyrolysis Product Occurrence, Anuradha Akmeemana

Electronic Theses and Dissertations

One of the major challenges in fire investigation is the determination of the cause of fire. The fire can be accidental or intentional. The determination of ignitable liquid residue (ILR) from fire debris helps the process and this process is called fire debris analysis in forensic science. This is one of the most complex areas in the field of forensics because of the evaporation of the ILR from the debris and the interference of the substrate matrix with the ILR if present. In the present, the final decisions in fire debris analysis are based on categorical statements and it only …


Quantitative Line Assignment In Optical Emission Spectroscopy, Jessica Chappell Jan 2018

Quantitative Line Assignment In Optical Emission Spectroscopy, Jessica Chappell

Electronic Theses and Dissertations

Quantitative elemental analysis using Optical Emission Spectroscopy (OES) starts with a high level of confidence in spectral line assignment from reference databases. Spectral interferences caused by instrumental and line broadening decrease the resolution of OES spectra creating uncertainty in the elemental profile of a sample for the first time. An approach has been developed to quantify spectral interferences for individual line assignment in OES. The algorithm calculates a statistical interference factor (SIF) that combines a physical understanding of plasma emission with a Bayesian analysis of the OES spectrum. It can be used on a single optical spectrum and still address …


Catalyst Design And Mechanism Study With Computational Method For Small Molecule Activation, Muqiong Liu Jan 2018

Catalyst Design And Mechanism Study With Computational Method For Small Molecule Activation, Muqiong Liu

Electronic Theses and Dissertations

Computational chemistry is a branch of modern chemistry that utilizes the computers to solve chemical problems. The fundamental of computational chemistry is Schrödinger equation. To solve the equation, researchers developed many methods based on BornOppenheimer Approximation, such as Hartree-Fock method and DFT method, etc. Computational chemistry is now widely used on reaction mechanism study and new chemical designing. In the first project described in Chapter 3, we designed phosphine oxide modified Ag3, Au3 and Cu3 nanocluster catalysts with DFT method. We found that these catalysts were able to catalyze the activation of H2 by cleaving the H-H bond asymmetrically. The …


Surfactant Driven Assembly Of Freeze-Casted, Polymer-Derived Ceramic Nanoparticles On Grapehene Oxide Sheets For Lithium-Ion Battery Anodes, Ali Zein Khater Jan 2018

Surfactant Driven Assembly Of Freeze-Casted, Polymer-Derived Ceramic Nanoparticles On Grapehene Oxide Sheets For Lithium-Ion Battery Anodes, Ali Zein Khater

Honors Undergraduate Theses

Traditional Lithium-Ion Batteries (LIBs) are a reliable and cost-efficient choice for energy storage. LIBs offer high energy density and low self-discharge. Recent developments in electric-based technologies push for replacing historically used Lead-Acid batteries with LIBs. However, LIBs do not yet meet the demands of modern technology. Silicon and graphene oxide (GO) have been identified as promising replacements to improve anode materials. Graphene oxide has a unique sheet-like structure that provides a mechanically stable, light weight material for LIB anodes. Due to its structure, reduced graphene oxide (rGO) is efficiently conductive and resistive to environmental changes. On the other hand, silicon-based …