Chemistry Commons^™

Data-Driven 2d Materials Discovery For Next-Generation Electronics, Zeyu Zhang

Dissertations

The development of material discovery and design has lasted centuries in human history. After the concept of modern chemistry and material science was established, the strategy of material discovery relies on the experiments. Such a strategy becomes expensive and time-consuming with the increasing number of materials nowadays. Therefore, a novel strategy that is faster and more comprehensive is urgently needed. In this dissertation, an experiment-guided material discovery strategy is developed and explained using metal-organic frameworks (MOFs) as instances. The advent of 7r-stacked layered MOFs, which offer electrical conductivity on top of permanent porosity and high surface area, opened up new …

Atmospheric Mercury Chemistry: Detection, Kinetics, And Mechanism, Na Mao

Dissertations

The presence of mercury in the environment is of global concern due to its toxicity. The atmosphere is an important transient reservoir for mercury released by human activities and natural sources. The knowledge of atmospheric mercury chemistry is critical for understanding the global biogeochemical cycle. In the atmosphere, mercury primarily exists in three forms: gaseous elemental mercury (GEM), gaseous oxidized mercury (GOM), and particulate-bound mercury (PBM). Over the last decade, the existing knowledge of mercury cycle has dramatically changed: (1) There has been increasing evidence that current detection methods do not accurately quantify gaseous oxidized mercury and a technique which …

Hydrophobically Modified Isosorbide Dimethacrylates As Biomaterials For Bisphenol A Free Dental Fillings, Bilal Marie

Dissertations

Amalgam and Bisphenol A glycerolate dimethacrylate (BisGMA) are the main dental filling materials in use today. Because of the negative perception of amalgam and its lower esthetic appeal, as well as the desire to replace the endocrine disruptor Bisphenol A, which is the building block of BisGMA, there has been a critical need to search for safer alternatives to these dental filling materials.

Isosorbide is a sugar-based molecule generally recognized as safe. It has been extensively studied as a replacement to the Bisphenol A core in various materials. However, isosorbide is extremely hygroscopic, and water uptake in dental fillings causes …

The Aging And Impacts Of Atmospheric Soot: Closing The Gap Between Experiments And Models, Ogochukwu Yvonne Enekwizu

Dissertations

The main goal of this dissertation is to generate data and parameterizations to accurately represent soot aerosols in atmospheric models. Soot from incomplete combustion of fossil fuels and biomass burning is a major air pollutant and a significant contributor to climate warming. The environmental impacts of soot are strongly dependent on the particle morphology and mixing state, which evolve continuously during atmospheric transport via a process known as aging. To make predictions of soot impacts on the environment, most atmospheric models adopt simplifications of particle structure and mixing state, which lead to substantial uncertainties. Using an experimentally constrained modeling approach, …

Modeling Mass Transfer And Chemical Reaction In Industrial Nitrocellulose Manufacturing Processes, Francis Patrick Sullivan

Dissertations

A series of models are proposed to describe the production of military grade nitrocellulose from dense cellulose materials in mixtures of nitric acid, sulfuric acid, and water. This effort is conducted to provide a predictive capability for analyzing the rate and extent of reaction achieved under a range of reaction conditions used in the industrial nitrocellulose manufacturing process for sheeted cellulose materials. Because this capability does not presently exist, nitrocellulose producers have historically relied on a very narrow range of cellulose raw materials and resorted to trial and error methods to develop processing conditions for new materials. This tool enables …

Development Of Novel Membranes For Nanocarbon Enhanced Separation With Application In Biofuels And Solvent Recover, Oindrila Gupta

Dissertations

Pharmaceutical industries historically have had one of the highest amounts of solvent waste generated per unit of drug manufactured. Energy requirements and carbon footprint of current solvent recycling processes tend to be quite high, and the incineration of the solvents for waste disposal produces toxic air emissions. Also, rapidly increasing demand for energy and strict regulation on engine pollutant emissions have necessitated the use of alcohol as carbon-neutral fuels. Thermal distillation is one of the most common methods for the separation of alcohol-water mixtures. However, its application is limited due to energy requirements and high operating costs, and heating to …

Treated Hfo2 Based Rram Devices With Ru, Tan, Tin As Top Electrode For In-Memory Computing Hardware, Yuvraj Dineshkumar Patel

Theses

The scalability and power efficiency of the conventional CMOS technology is steadily coming to a halt due to increasing problems and challenges in fabrication technology. Many non-volatile memory devices have emerged recently to meet the scaling challenges. Memory devices such as RRAMs or ReRAM (Resistive Random-Access Memory) have proved to be a promising candidate for analog in memory computing applications related to inference and learning in artificial intelligence. A RRAM cell has a MIM (Metal insulator metal) structure that exhibits reversible resistive switching on application of positive or negative voltage. But detailed studies on the power consumption, repeatability and retention …

Supercapacitors With Gate Electrodes, Tazima Selim Chowdhury

Dissertations

A new approach to improve the capacitance of supercapacitors (SC) is proposed in this study. A typical SC is composed of an anode and a cathode; a separator in between them assures an unintentional discharge of the capacitor. The study focuses on a family of structured separators, either electronically active or passive which are called gates. An active structured separator layer has been fabricated and analyzed. The structured separator has characteristics of electrical diode and is fabricated out of functionalized carbon nanotubes (CNT). Improvement of the overall capacitance of SC, equipped with either active or passive structured separators demonstrated a …

Speciation Of Gaseous Oxidized Mercury Molecules Relevant To Atmospheric And Combustion Environments, Francisco J. Guzman

Dissertations

Mercury is a pervasive and highly toxic environmental pollutant. Major anthropogenic sources of mercury emissions include artisanal gold mining, cement production, and combustion of coal. These sources release mostly gaseous elemental mercury (GEM), which upon entering the atmosphere can travel long distances before depositing to environmental waters and landforms. The deposition of GEM is relatively slow, but becomes greatly accelerated when GEM is converted to gaseous oxidized mercury (GOM) because the latter has significantly higher water solubility and lower volatility. Modeling GOM deposition requires the knowledge of its molecular identities, which are poorly known because ultra-trace (tens to hundreds part …

N8- Polynitrogen Stabilized On Carbon-Based Supports As Metal-Free Electrocatalyst For Oxygen Reduction Reaction In Fuel Cells, Zhenhua Yao

Dissertations

The sluggish oxygen reduction reaction (ORR) kinetics at the cathode is one of the key factors limiting the performance of polymer electrolyte membrane fuel cell (PEMFC). Platinum-based materials are the most widely studied catalysts for this ORR reaction while their large-scale practical application in fuel cells is hindered due to their scarcity and low stability. Therefore, highly active, low cost and robust non-Pt catalysts are being developed to overcome the drawbacks. Recently, a novel polynitrogen N8- (PN) stabilized on multiwall carbon nanotube (MWNT) was synthesized under ambient condition for the first time by our group and demonstrated high ORR activities. …

Surface-Enhanced Raman Detection Of Glucose On Several Novel Substrates For Biosensing Applications, Laila Saad Alqarni

Dissertations

The small normal Raman cross-section of glucose is considered to be a major challenge for its detection by Surface Enhanced Raman Spectroscopy (SERS) for medical applications. These applications include blood glucose level monitoring of diabetic patients and evaluation of patients with other medical conditions, since glucose is a marker for many human diseases. This dissertation focuses on Surface-Enhanced Raman Scattering primarily for the detection of glucose. Some experiments also are carried out for the detection of the corresponding enzyme glucose oxidase that is used in electrochemical glucose sensors and in biofuel cells. This project explores the possibility of utilizing Surface …

Development Of Flexible Nickel-Zinc And Nickel-Iron Batteries, Xianyang Meng

Dissertations

The fabrication of flexible nickel-zinc batteries using a facile mixing of electroactive components for electrode preparation is presented. Polytetrafluoroethylene (PTFE) is found to be an effective binder by reducing concentration polarization, providing chemical/physical stability and enhancing flexibility. The zinc electrode containing PTFE maintains its original porous morphology even after hundreds of cycles while polymers such as PEO show morphology change. Each component, as well as the assembled flexible cells show desired flexibility and stability even under bending conditions.

The fabrication of flexible nickel-iron batteries using printable composite electrodes embedded with multiwalled carbon nanotubes (CNT) is also presented. All the metal …

Fluorescent Probes And Functionalized Nanoparticles For Bioimaging: Synthesis, Photophysical Properties And Applications, Xinglei Liu

Dissertations

The development of new organic molecular probes with excellent photophysical properties and high fluorescence quantum yields is of considerable interest to many research areas including one- and two-photon fluorescence microscopy, fluorescence-based sensing methodologies, and cancer therapy. Series of organic linear-/non-linear optical molecules including squaraine derivatives, and fluorene derivatives as well as other bioconjugates are designed and synthesized during the doctoral study for the aim of ion detection (Chapter 5), photo dynamic therapy, and deep-tissue imaging (Chapter 4). These optical probes are capable of absorbing light in the near infrared (NIR) window and thus have deeper penetration and cause less photodamage …

Kinetic Study Of Free Radical-Radical Reactions Of Combustion Importance At Elevated Pressures, Chao Yan

Dissertations

Combustion mechanisms consist of hundreds elementary reactions of free radicals and stable molecules. Radical-radical elementary reactions play important roles due to the high concentration in which free radicals are accumulated in combustion systems. Radical-radical reactions are typically multi-channel. Some of the channels might be of chain propagation or even chain branching nature, while other channels might be of chain termination nature. The relative importance of different channels is pressure dependent. Compared to radical-molecule reactions, radical-radical reactions are much less studied. This is due to the difficulties of well characterized quantitative production of radical species as well as due to the …