Index Catalog // ScholarsArchive@OSU

Theoretical Study of Solvent Effects in Heterogeneous Catalysis using Density Functional Theory

Creator:: Chukwu, Kingsley C.
Abstract:: 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...
Resource Type:: Dissertation
Full Text:: Líney Árnadóttir Heterogeneous catalytic reactions in solvents are important for chemical processes

Oxidation Energies of Chromium and Tungsten Substituted Ni (111) Surfaces

Creator:: Roth, Anika
Abstract:: 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...
Resource Type:: Honors College Thesis
Full Text:: . APPROVED: _____________________________________________________________________ Liney Arnadottir

Predicting the Effect of Local Conditions on Metal-oxides: Pt/γ-Al₂O₃ Interface and Degradation of α-Cr₂O₃ Passive Film

Creator:: Oware Sarfo, Kofi
Abstract:: 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...
Resource Type:: Dissertation
Full Text:: : ______________________________________________________ Líney Árnadóttir Metal-oxides are very important in industrial applications such as

Density Functional Theory Study of the Reaction Mechanism of Chloride-induced Depassivation of α-Fe2O3

Creator:: Pang, Qin
Abstract:: 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...
Resource Type:: Dissertation
Full Text:: Abstract approved: ______________________________________________________ Líney Árnadóttir Carbon

Analyzing the Kinetics and Thermodynamics of Surface Reactions using Density Functional Theory

Creator:: Sprowl, Lynza H.
Abstract:: 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...
Resource Type:: Dissertation
Full Text:: dissertation is a product of all you have taught me and pushed me to learn. Thank you Líney Árnadóttir for

Density Function Theory Study of CO2 Dissociation on Ni and Ni Based Alloy Surface

Creator:: Zhao, Weinan
Abstract:: 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...
Resource Type:: Masters Thesis
Full Text:: :_____________________________________________________ Líney Árnadóttir Abstract: The corrosion and degradation of Ni and its alloys in

Density Functional Theory Investigation of CH Coupling and CH Hydrogenation Reactions on Different Cobalt Surface Facets and Fischer-Tropsch Temperature Swing Reactor Optimization

Creator:: Petersen, Dennis F.
Abstract:: 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...
Resource Type:: Masters Thesis
Full Text:: : ______________________________________________________ Líney Árnadóttir Abstract: Fischer-Tropsh Synthesis is a chemical process that converts CO

Solar-driven Dry Reforming Reaction in a Milli-scale Reactor

Creator:: Wang, Yige
Abstract:: 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...
Resource Type:: Masters Thesis
Full Text:: help from Dr. Alex Yokochi and Dr. Liney Arnadottir. They gave me many good suggestions during the

Photochemical reduction of carbon dioxide in aqueous and ionic liquid solutions in a microreactor with TiO₂ catalyst; experiment and modeling

Creator:: Campbell, Travis J.
Abstract:: 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...
Resource Type:: Masters Thesis

Classifying the toxicity of pesticides to honey bees via support vector machines with random walk graph kernels

Creator:: Yang, Ping
Abstract:: Pesticides benefit agriculture by increasing crop yield, quality, and security. However, pesticides may inadvertently harm bees, which are valuable as pollinators. Thus, candidate pesticides in development pipelines must be assessed for toxicity to bees. Leveraging a data set of 382 molecules with toxicity labels from honey bee exposure experiments, we...
Resource Type:: Masters Thesis
Full Text:: study under his guidance. I would also like to appreciate Dr. Ĺıney Árnadóttir and Dr. Chih-Hung

CO2 reduction in aqueous-ionic liquid solution in microscale-based corona reactor, CO₂ reduction in aqueous-ionic liquid solution in microscale-based corona reactor

Creator:: Miao, Yu
Abstract:: Global warming problem is becoming an increasingly important environmental concern and CO₂ is considered as the major cause of global warming. Among various methods of CO₂ utilization, conversion of CO₂ to value added chemical products is the most attractive. In this study, a microscale-based corona reactor is introduced for reduction...
Resource Type:: Masters Thesis
Full Text:: me to accomplish this degree. I would also like to thank Dr. Liney Árnadóttir and Dr. Todd

Down-Shifting Nanoparticles and Anti-reflective Nanoparticles Co-Coating Applied on Top Glass Cover of Silicon-Based Solar Panels

Creator:: Jing, Qun
Abstract:: Photoluminescence (PL) materials have attracted a lot of attention in last several decades. Recently PL materials, which can convert low-efficiency Ultraviolet (UV) or Infrared (IR) light to high-efficiency visible light, have been widely applied in the research of improving conversion efficiency of solar cell. As one of the most common...
Resource Type:: Masters Thesis

Preasymptotic Dispersion : A Theory that Includes Evolution from the Initial Condition

Creator:: Taghizadeh, Ehsan
Abstract:: The objective of this study is to investigate the dispersion of solute matter introduced into a fully developed laminar flow in a circular capillary tube under preasymptotic regimes. For this purpose, we have used the method of volume averaging to upscale microscale balance equations for the case of diffusion-convection transport...
Resource Type:: Masters Thesis
Full Text:: members Prof. Dorthe Wildenschild, Dr. Liney Arnadottir, and Dr. Matthew Johnston for accepting to be in

Structure-Property Relationships of Supported Palladium and Rhenium Oxide for the Alkane Rearrangement of Hydrocarbons and Deconstruction of Polyethylene via Tandem Dehydrogenation and Olefin Metathesis

Creator:: Moore, Selena C.
Abstract:: The rapid accumulation of plastic waste in landfill, waterways and oceans is becoming a critical problem, one that current recycling technologies are not capable of solving. Recent proposed approaches in the depolymerization of waste plastics employ an Olefin-Intermediate Process (OIP), where feedstocks like polyolefin plastics are ‘activated,’ producing an olefin...
Resource Type:: Masters Thesis
Full Text:: thank my defense committee, Dr. Liney Arnadottir, Dr. Konstantinos Goulas, and Dr. Frank Chaplen, who

Understanding Charge and Mass Transfer Phenomena in Functional Oxide Heterostructures

Creator:: Samarakoon, Widitha
Abstract:: Oxides are a versatile class of materials with a wide range of electronic, optical, and magnetic properties. This makes them ideal for use in a multitude of functional devices for oxide electronics, electrochemical conversion, and storage. The overall performance of these devices is governed by atomic scale charge and mass...
Resource Type:: Dissertation
Full Text:: committee members, Prof. Liney Arnadottir, Dr. Kelsey Stoerzinger and Dr. Tianyi Chen. Thank you very much

CO₂ Reduction in Microscale-Based Corona Reactor : Experiments and Modeling

Creator:: Miao, Yu
Abstract:: Global warming is becoming an increasingly important environmental concern and CO₂ is considered as the major cause of global warming. Creating useful applications for CO₂ would generate alternatives to merely venting CO₂ to the atmosphere, and decreasing the carbon intensity of human activities. Among various methods of CO₂ utilization, conversion...
Resource Type:: Dissertation
Full Text:: Dr. Liney Árnadóttir, Dr. Karl Schilke and Dr. Morrie Craig for participating as committee members

A study of the dynamics and rheology of passive and active suspensions of particles with various geometries

Creator:: Tan, Mingyang
Abstract:: Suspensions of particles in fluids are everywhere in our life, such as paints, pharmacies, food, etc. Suspensions can exhibit properties that common fluids do not possess. For example, the paint needs to flow well when brushing so that it can be smeared on the wall, which is aided by the...
Resource Type:: Dissertation
Full Text:: to thank Ĺıney Árnadóttir and Martin Fisk for being my committee members, as well as Kate Schilke

Characterization of Carboxylic Acids on Hafnium Oxide Thin Films

Creator:: Ray, Peter William
Abstract:: Hafnium Oxide thin films has had growing attention due hafnium oxide being used as a gate dielectric for MOSFET transistors and a potential next generation photoresist for sub 20 nm patterns. Extreme Ultra-Violet (EUV) lithography has been identified as the primary candidate technology for generation of sub-20 nm patterns. Current...
Resource Type:: Masters Thesis

Experimental and theoretical analysis of radial porosity in a monodisperse sphere packing

Creator:: Nakamoto, Nathan
Abstract:: This thesis presents an experimental study of radial porosity in a manually filled cylindrical container with glass spheres. The symmetric distribution of bead diameter allowed for normalization of container properties and porosity models. The aspect ratio of the container was approximately 3.9, with tube-to-particle-diameter ratio λ ≈ 24.6 and height-to-particle-diameter...
Resource Type:: Masters Thesis

Formation of Cu₂ZnSnS₄ Thin Films via Reactive Sintering of Binary Metal-Sulfide Nanoparticles Using Intense Pulsed Light

Creator:: Zeng, Cheng
Abstract:: Copper zinc tin sulfide (CZTS) is a potential solar material for thin film solar cells according to its suitable band gap in the visible light range, high absorption coefficient, low toxicity, good photostability and relative earth abundance of component elements. However, the production cost of this solar thin film material...
Resource Type:: Masters Thesis

Synthesis, surface treatment, and characterization of copper indium sulfide quantum dots

Creator:: Alemu, Yagenetfere A.
Abstract:: The need for less toxic quantum dots (QDs) has led to a significant number of investigations related to copper indium sulfide (CIS) QDs. Lower toxicity and broad band absorbance width makes CIS QDs appealing for light emitting diodes (LEDs), lasers, sensors, bio-imaging, solar cells, and computing. The optical and electronic...
Resource Type:: Masters Thesis

Experimental Study of Nucleate Boiling Bubble Dynamics and Heat Transfer Enhancement on Printed Bi-functional Surfaces

Creator:: David, Michele
Abstract:: Boiling heat transfer is studied for its ability to dissipate high fluxes and achieve heat transfer coefficients two orders of magnitude greater than single-phase heat transfer systems. Heater surface enhancement with increased surface area, varied geometry, wettability contrast and micro/nano-structures can further enhance boiling heat transfer performance through bubble nucleation...
Resource Type:: Masters Thesis

Oxidation of hydrocarbon in a carbon nanotube supported corona discharge in micoreactor : oxidation of ethylene

Creator:: Alanazi, Yousef M.
Abstract:: Population growth driven sustainability issues, including the food resource issue, are pressing problems in need of attention. The goal of the present thesis is to examine the ability of an electric non-thermal plasma based microreactor to destroy ethylene, a known plant hormone responsible for losses in the range of 20%...
Resource Type:: Masters Thesis

Continuous microwave extraction of peppermint oil

Creator:: Smith, Connor J.
Abstract:: Steam distillation has been the common method of extraction of essential oils from plants for more than a century. The use of microwave energy has been suggested as an alternative distillation method that would: reduce water usage, dependence on non-renewable energy sources, and the carbon footprint. A byproduct of this...
Resource Type:: Masters Thesis

Design Principles of Transition Metal X-ide Catalysts for Electrochemical Oxygen Reduction and Evolution Reactions: In-Situ X-ray Spectroscopy Studies

Creator:: Wang, Maoyu
Abstract:: Hydrogen is the green fuel that can be produced from water through electrolysis and used via hydrogen fuel cells to generate electricity with zero carbon dioxide emission. The commercialization of electrolyzers and fuel cells is the critical step to achieving global carbon neutrality. However, it is severely hampered by the...
Resource Type:: Dissertation
Full Text:: , Prof. Líney Árnadóttir, Prof. Chih-hung Chang, Prof. Gregory S. Herman, and Prof. Liu Hong. Thank you

Characterization and Investigations of Thin-Film Materials with X-ray Photoelectron Spectroscopy

Creator:: Diulus, J. Trey
Abstract:: Surface characterization of materials is widely utilized over a range of disciplines and essential to the development of new materials, technology, or processes. Metal oxide nanoclusters have shown promise as potential new generation photoresist materials for extreme ultraviolet (EUV) nanolithography. Organotin clusters have been proposed as potential candidates for resist...
Resource Type:: Dissertation
Full Text:: responsible for helping to collect spectra. A team of Ryan Frederick, Mengjun Li, Líney Árnadóttir, Igor

Functional materials for advanced energy and electronic devices

Creator:: Flynn, Brendan T.
Abstract:: Advances in energy technologies and electronics have typically occurred through either heightened performance or cost reduction. This dissertation explores both routes through a series of fundamental material studies that may contribute to the enabling of next generation devices. Solution based syntheses and deposition of chemical products offer a low cost...
Resource Type:: Dissertation
Full Text:: Szanyi provided use of their equipment and ran the experiments at PNNL. Líney Árnadóttir has

Spherical Au Nanoparticle Interaction with Lipid Monolayers Probed with Sum Frequency Generation Spectroscopy

Creator:: Faase, Ryan A.
Abstract:: Nanoparticles have become more prevalent from their use in sunscreen to antimicrobial agents in socks. In light of these applications, gaining a fundamental understanding of how NPs interact with humans is crucial for their future. Specifically, how cells interact with NPs and what factors drive the modes of cellular uptake....
Resource Type:: Masters Thesis
Full Text:: to thank my committee members Dr. Gregory Herman, Dr. Liney Arnadottir, Dr. Adam Higgins, and Dr

Metal Oxide Cluster Chemistries for Next Generation Nanomanufacturing

Creator:: Frederick, Ryan T.
Abstract:: Metal oxide clusters are promising inorganic photoresists in next generation nanomanufacturing because of their potential for high-resolution and low line-edge roughness patterning, and exceptional sensitivity to extreme ultraviolet (EUV) radiation. In EUV patterning, absorption of EUV radiation leads to electron emission that serve as a primary species for driving radiation...
Resource Type:: Dissertation
Full Text:: facilitating this award. I am very grateful to my committee, Chih-Hung Chang, Líney Árnadóttir, Joe Baio

Utilization of Renewable Energy via Thermochemistry

Creator:: Lei, Fuqiong
Abstract:: Utilization of solar energy or wind energy for electricity production is inherently challenging due to the diurnal and seasonal variations and normal intermittency. Effective, high efficiency storage methods need to be developed for further advancing renewable energy utilization. Endothermic chemical processing and thermochemical energy storage can be both employed as...
Resource Type:: Dissertation
Full Text:: members for your guidance and support - Goran Jovanovic, Líney Árnadóttir, Alex Yokochi, and Wade Marcum

Addressing Persistent Challenges in Nanotoxicology Exposures : Techniques for in situ Characterization

Creator:: Crandon, Lauren E.
Abstract:: Nanoparticles (NPs), defined by their size (1-100 nm), are increasingly incorporated into commercial and industrial products due to their high surface area and unique properties. They can be designed for specific applications by manipulating composition, size, shape, and surface functionalization. As NP production and complexity increases, there is a need...
Resource Type:: Dissertation
Full Text:: . Liney Arnadottir and Dr. Ingrid Arocho for your advice and support. A special thanks to Dr. Skip

Production of C4-C10 Hydrocarbons from CO₂, H₂O, CO, H₂ and CH₄ Utilizing DC Glow Discharges, Catalytic Rapid Temperature Pulsing in Micro-Scale Reactors.

Creator:: Mohamed, Omar M.
Abstract:: This thesis experimentally determines the feasibility to creating C4 to C10 hydrocarbons from CO2, CO, H2, H2O and CH4. This is done in two steps, the initial step is the formation of ethylene through DC electrical glow discharge at ambient pressure while the second step is through temperature pulse controlled...
Resource Type:: Dissertation
Full Text:: research. Alongside him Dr. Nicholas AuYeung, Dr. Matthew Coblyn, Dr. Liney Arnadottir and Dr. Alexandre

Numerical Methods for Upscaling Complex Transport Phenomena

Creator:: Taghizadeh, Ehsan
Abstract:: Transport phenomena specially the ones that occur in the various engineering disciplines such as tissue engineering and natural environment are often complex to analyze mostly due to the dynamic and geometric complexities; as such, they have been the subject of an active and intense area of research in past decades....
Resource Type:: Dissertation
Full Text:: committee members Prof. Malgorzata Peszynska, Prof. Dorthe Wildenschild, Dr. Líney Árnadóttir, Dr. Frank W

Production of biohydrodeoxygenated diesel in a novel microscale reactor : Experiments and modeling

Creator:: Atadana, Frederick Williams
Abstract:: Microscale reactors operate in sub millimeter space dimensions. Their small length scale enables process intensification of mass, heat and momentum transport that influence reaction rates. Hence it's possible to observe the true intrinsic reaction kinetics occurring for a set of reactions. In this work a novel microscale reactor for producing...
Resource Type:: Dissertation
Full Text:: process possible. I would also like to thank Dr. Jair Lizarazo-Adarme and Dr. Liney Arnadottir for

Process Intensification toward Reduced Exergy Destruction in Methane Upgrading

Creator:: Freiberg, Lucas J.
Abstract:: Exergy relates to thermodynamic value or usefulness in the universe. In this dissertation, three methods in the realm of "process intensification" are explored to reduce exergy destruction by equipment and processes that are used to convert and upgrade methane. Thermodynamic efficiency of a virtual heat exchanger is improved with a...
Resource Type:: Dissertation

Chemical Reaction Processes in Microscale-Based Reactors; Mathematical Model and Numerical Simulation of the Fischer-Tropsch Process and Activation of Methane in a Corona Discharge Plasma Reactor

Creator:: Traverso, Andrew C.
Abstract:: Worldwide production of natural gas has surged in the last few decades leading to an economic windfall for many communities, but sometimes these new sources of natural gas are located in geographically isolated locations. These areas are so remote that it isn’t economically feasible to transport this stranded gas to...
Resource Type:: Dissertation

Novel Approaches to Porous Material Discovery

Creator:: Sturluson, Arni
Abstract:: Uses for materials with a large surface area and high porosity have grown sig-niﬁcantly in recent years. Porous materials have found usage in applications such as separation, gas storage, sensing, puriﬁcation and more, prompting researchers to ﬁnd and discover numerous new porous materials to suit a speciﬁc purpose. Hundreds of...
Resource Type:: Dissertation

Applications of Nonthermal Microplasmas in Chemical Reaction Engineering

Creator:: Kreider, Peter B.
Abstract:: Nonthermal plasmas generate high concentrations of excited species that can simultaneously exist at high energy and far from thermodynamic equilibrium, making them useful tools in chemistry and engineering. Microplasmas, roughly defined as plasmas that are generated within sub-millimeter dimensions, provide enhanced stability, improved excited species density, increased nonequilibrium properties, higher...
Resource Type:: Dissertation

Deposition and characterization of thin films

Creator:: He, Shidong
Abstract:: Recent studies have indicated that nickel gallium alloys can be effective for the catalytic hydrogenation of CO2 to methanol. To simplify the characterization of NiGa catalysts, we are developing model systems using NiGa thin films. We prepared NiGa thin films by RF magnetron sputtering using an equiatomic alloy target, followed...
Resource Type:: Masters Thesis

Characterization of CoGe Thin Films and Powders

Creator:: Pfau, Andrew James
Abstract:: Cobalt germanides have been widely studied as semiconductor contact materials, but recent theoretical studies suggest that they may also be excellent catalysts for methane steam reforming with stabilities and activities comparable to noble metal catalysts. In order to study the catalytic activity of cobalt germanides, it is critical to first...
Resource Type:: Masters Thesis

The effect of catalyst properties on the synthesis of carbon nanotubes by plasma enhanced chemical vapor deposition

Creator:: Cheemalapati, Surya Venkata Sekhar
Abstract:: A study of the effect of catalyst properties on the synthesis of carbon nanotubes (CNTs) is done in this thesis. Three different metal alloy catalysts, Fe/Ti, Ni/Ti, Co/Ti, have been studied. Various atomic concentrations and thicknesses were cosputter deposited on clean Si wafers using AJA Orion 4 RF Magnetron sputter...
Resource Type:: Masters Thesis

Modeling Study of the Effects of Catalyst Support on Bio-Hydrogenated Diesel Production Using Density Functional Theory

Creator:: Huang, Dan
Abstract:: The catalyst support effect on NiMoS of bio-hydrogenated diesel production was investigated via density functional theory. The activity, stability and selectivity of catalyst on three widely used catalyst supports (Al2O3, TiO2 and SiO2) were studied and compared. Catalyst-support interaction and Brønsted acidity strength of different catalyst supports were characterized, which...
Resource Type:: Dissertation
Full Text:: all the time. I would like to express my gratitude to Dr. Líney Árnadóttir for her generous help

Surface Characterization of Engineered Biomaterials

Creator:: Faase, Ryan A.
Abstract:: The work presented in this dissertation highlights the various techniques available to characterize the increasingly complex surfaces of engineered biomaterials. The methods used range from the simple measurement of a contact angle with a smartphone to a complex synchrotron technique like near edge x-ray absorption fine structure (NEXAFS) spectroscopy to...
Resource Type:: Dissertation

Fundamental Investigations of Electrocatalysis: Mechanistic Implications of Catalyst Electronic Structure

Creator:: Carvalho, O. Quinn
Abstract:: Heterogeneous catalysis modulates the rate and selectivity of reaction processes by stabilizing a series of intermediate states on solid surfaces, facilitating the production of many commodity chemicals modern society relies upon. Conventional, thermal catalytic processes—conducted at elevated temperatures and pressures—source thermal, mechanical, and chemical potential energy from carbon-hydrogen bonds— combustion...
Resource Type:: Dissertation
Full Text:: and Prof. Liney Árnadóttir for all of the density functional theory calculations and for remaining

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