Heterogeneous catalytic reactions in solvents are important for chemical processes like direct methanol fuels, biomass conversion to biofuels and electrochemical reduction of CO2 to fuels. Numerous experimental studies have shown that co-adsorbates and solvents affect the rate and selectivity of heterogeneous catalytic reaction, therefore fundamental understanding of how co-adsorbates and...
Platinum and palladium surfaces are utilized as catalytic surfaces in the chemical industry. Understanding how hydrogen atoms interact with the metal surfaces will allow for further advancement in this area. Specifically, the interaction of hydrogen on the surface and subsurface of these metals was investigated using density functional theory calculations...
Our society today is heavily dependent on fossil fuels such as coal and oil. However, growing environmental concerns and future fossil fuel supplies have led to interests in alternative fuels. Dimethyl Ether (DME) is an inexpensive, clean-burning, non-toxic, and potentially renewable fuel, making it a suitable choice as an alternative...
The corrosion and heat resistance properties of nickel alloys are hallmarks of their importance in infrastructure and industrial catalysis processes, but these properties are highly dependent on the chemical composition of the alloy surface. Density functional theory was used for analysis of surface oxidation of four combinations of chromium and...
Cancer is currently the second leading cause of death in the United States and the sixth leading cause of death worldwide. Due to cancer’s variability in type, location, growth rates, and patient physiology, treatment models are based off of previous experimental and clinical work. This variability, however, can lead to...
Increased dependence on fossil fuels and concerns of anthropogenic climate change have led to increased interest in alternative energy sources. Liquid fuels derived from renewable raw materials have gained attention in recent years due to their similarity to petroleum-based fuels. Biofuels derived through hydrodeoxygenation have been found to be one...
Polystyrene thin film surfaces are commonly used to study the interactions of macromolecules, such as proteins, with surfaces. Polystyrene films oxidized in UV light become more hydrophilic, however these surfaces have a limited shelf life because they are reduced over time. Experiments were performed to determine the effect of radiation...
Metal-oxides are very important in industrial applications such as thermal barrier coatings, corrosion protection, and heterogeneous catalysis. The wide variety of applications for metal-oxides are derived from the array of properties of metal-oxides. It is, therefore, important to understand and predict the conditions of synthesis and operation to optimize the...
As conventional energy sources begin to deplete, the need for alternative, renewable
energy becomes more necessary. Dimethyl ether (DME) fuel cells are a promising
energy source that could fulfill these demands. Compared to well-known fuel cell
fuels, such as methanol, DME has a low toxicity and high energy density.
Experimental...
Carbon steel, which contains mostly iron, has been widely used as reinforcement in reinforced concrete. In the alkaline environment in reinforced concrete, a thin iron oxide film, called the passive film, forms on the surface of the steel, which protects the surface from active corrosion. The exact atomic structure of...
The interactions of chemical species with a solid surface play a role in many everyday applications such as heterogeneous catalysis, corrosion, and degradation reactions. Understanding the reaction kinetics and thermodynamics via rate constants and equilibrium constants, which require knowledge of the adsorbed species’ entropy, is essential for tuning these surface...
The corrosion and degradation of Ni and its alloys in supercritical carbon dioxide (Sc-CO2) is an emerging issue for material selection and implementation of Sc-CO2 thermal cycles in industry. In this study, we apply density functional theory (DFT) to study the initial steps of carburization of the Ni (111) surface...
Fischer-Tropsh Synthesis is a chemical process that converts CO and H₂ (syngas) into long stable hydrocarbon chains to use as fuel. This process suffers from large product distribution that requires expensive post processing. In this study, the reaction mechanism of hydrocarbon chain growth on Co is investigated on different surface...
The study outlined in this dissertation elucidate the thermal and structural properties of ZrB2 based ceramics as choice materials for high temperature applications. Thermal properties were investigated to improve understanding on aspects that are affected by point defects and impurities at nanoscale and electron level using a combination of lattice...
Adsorbed molecules are involved in many reactions on solid surfaces that are of great technological
importance. As such, there has been tremendous effort worldwide to learn how to theoretically
predict rates for reactions involving adsorbed molecules. Theoretical calculations of rate constants
require knowing both their activation energy and prefactor. Recent...
Despite the many advances in biotechnology and biomedical engineering, the need for long term organ and tissue storage remains among the unsolved problems in the field. Researchers are investigating several possible solutions to the issue that aim to maintain the function and integrity of the biological tissues during storage and...
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LineyArnadottir, representing College of Chemical, Biological, and Environmental
Engineering
In this work, a hybrid thermochemistry compressed air energy storage (CAES) system is investigated. Following a review on chemical reactions investigated for use in thermochemical energy storage (TCES) systems, from these chemistries, the conversion of magnesium carbonate, MgCO3, to magnesium oxide, MgO, and carbon dioxide, CO2, was further analyzed for...
Silicon based quantum computing is an attractive approach to large-scale quantum computation due to the significant success of the modern semiconductor fabrication industry. Despite many advances in silicon quantum computing since its inception in 1998, there remains no software for efficiently designing candidate silicon quantum computing devices. Such a development...
Dry reforming of methane to syngas using CO2 was performed in a solar-driven milli-scale reactor, which converts solar energy to chemical energy. The process aims to upgrade the energy content of the feed stream using sustainable energy. The effect of mean residence time, temperature and CO2:CH4 ratio on conversion and...
Microtechnology was used to study the chemical reduction of dissolved carbon dioxide into useful products. A novel TiO₂ photocatalyst was used to activate the reaction under ultraviolet irradiation. CO₂ was dissolved in aqueous and 50% BMIM-BF₄ (ionic liquid) solutions. The introduction of an ionic liquid increased the solubility of CO₂...