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Heat And Work, The First Law Of Thermodynamics From The Boltzmann Pov, Carl W. David 2018 University of Connecticut

Heat And Work, The First Law Of Thermodynamics From The Boltzmann Pov, Carl W. David

Chemistry Education Materials

The First Law of Thermodynamics is discussed in terms of the Boltzmann distribution.


Corrosion Dynamics Of Carbon Steel In Used Fuel Container Environments, Dan Guo 2018 The University of Western Ontario

Corrosion Dynamics Of Carbon Steel In Used Fuel Container Environments, Dan Guo

Electronic Thesis and Dissertation Repository

The current Canadian used nuclear fuel container (UFC) design uses a pressure‑grade carbon steel (CS) vessel with its outer surface coated with a thin layer of copper. One concern regarding the structural integrity of the UFC design is the potential internal corrosion of the CS vessel. Moisture trapped inside a UFC could condense within the gap between the hemispherical head and the cylindrical body of the vessel. The internal UFC environment will be exposed to a continuous flux of ionizing radiation arising from the decay of radionuclides trapped in the used UO2 fuel matrix.

This thesis research project ...


Synthesis, Characterization, And Catalytic Activity Of Copper Palladium Oxide Solid Solutions., Gregory L. Christensen 2018 University of Nebraska-Lincoln

Synthesis, Characterization, And Catalytic Activity Of Copper Palladium Oxide Solid Solutions., Gregory L. Christensen

Student Research Projects, Dissertations, and Theses - Chemistry Department

CuxPd1-xO forms a homogeneous solid solution over the wide range of 0 ≤ x ≤ 0.725 in which compositional variation can be correlated with structural and chemical environmental changes. After a small lag at low Cu2+ concentrations, where the lattice cell parameters are pinned to that of the pure PdO structure, CuxPd1-xO lattice parameters follow Vegard’s law in which the cell volume decreases linearly with x, indicating a homogenous solution in which Cu2+ randomly replaces the larger Pd2+ cation. The crystal structure also undergoes an increase in the c ...


Molecular Dynamics Investigation Of The Thermodynamics Of Nanoscale Droplets And Kinetics Of Weakly Correlated Systems, Kai Yang Leong 2018 University of Arkansas, Fayetteville

Molecular Dynamics Investigation Of The Thermodynamics Of Nanoscale Droplets And Kinetics Of Weakly Correlated Systems, Kai Yang Leong

Theses and Dissertations

The surface tension of nanoscale droplets of water was studied with molecular dynamics simulations using the BLYPSP-4F water potential. The internal pressure of the droplet was measured using a correlation between the pressure and density, established through a series of bulk simulations performed at pressures from 1 to 1000 bar. Such a procedure allows for reliable determination of internal pressure without the need to calculate the local Virial. The surface tension, estimated with the Young-Laplace relation, shows a good agreement with the Tolman equation with a Tolman length of -0.48 Å. The interface of a liquid water droplet is ...


Computational Quantum Chemistry Studies Of The Interactions Of Amino Acids Side Chains With The Guanine Radical Cation., Edward Acheampong 2018 East Tennessee State Universtiy

Computational Quantum Chemistry Studies Of The Interactions Of Amino Acids Side Chains With The Guanine Radical Cation., Edward Acheampong

Electronic Theses and Dissertations

Guanine is generally accepted as the most easily oxidized DNA base when cells are subjected to ionizing radiation, photoionization or photosensitization. At pH 7, the midpoint reduction potential is on the order of 0.2 – 0.3 V higher than those of the radicals of e.g. tyrosine, tryptophan cysteine and histidine, so that the radical “repair” (or at least, a thermodynamically favorable reaction) involving these amino acids is feasible. Computational quantum studies have been done on tyrosine, tryptophan, cysteine and histidine side chains as they appear in histones. Density functional theory was employed using B3LYP/6-31G+ (d, p) basis ...


Global Minimum Search And Carbon Monoxide Binding Studies Of Novel Gold Nanoclusters, Navneet S. Khetrapal 2018 University of Nebraska-Lincoln

Global Minimum Search And Carbon Monoxide Binding Studies Of Novel Gold Nanoclusters, Navneet S. Khetrapal

Student Research Projects, Dissertations, and Theses - Chemistry Department

In bulk form, gold is a well-known noble metal. However, gold nanoparticles exhibit remarkable catalytic behavior towards various types of chemical reactions. These catalytic properties are highly dependent upon the size and shape and therefore knowledge of the geometries of these nanoparticles is of prime importance. The main goal of this dissertation is, therefore, going to be towards the elucidation of the structures of novel gold clusters using a combined experimental and theoretical approach and subsequent modeling to explore the binding of simple substrates like carbon monoxide with gold clusters. The theoretical method used to study the structural evolution of ...


Spontaneity, Carl W. David 2018 University of Connecticut

Spontaneity, Carl W. David

Chemistry Education Materials

An attempt is made to better understand thermodynamic spontaneity.


The Legendre Transformation For Beginning Thermodynamics Students, Carl W. David 2018 University of Connecticut

The Legendre Transformation For Beginning Thermodynamics Students, Carl W. David

Chemistry Education Materials

The Legendre Transform, as traditionally taught in introductory Physical Chemistry classes, can be better understood with some simple examples, which are discussed herein.


The Electrochemical Study Of Simulated Spent Nuclear Fuel (Simfuel) Corrosion Under Permanent Disposal Conditions, Ziyan Zhu 2018 The University of Western Ontario

The Electrochemical Study Of Simulated Spent Nuclear Fuel (Simfuel) Corrosion Under Permanent Disposal Conditions, Ziyan Zhu

Electronic Thesis and Dissertation Repository

The safety assessment of spent nuclear fuel under permanent disposal conditions requires examination of the corrosion of the spent fuel waste form (UO2) inside a failed waste container. The objective of this research project was to develop a detailed mechanism of the UO2 corrosion process when exposed to groundwater. The redox conditions within a failed container in a deep geologic repository will be complex. The oxidant, H2O2, produced by the α-radiolysis of groundwater, will be the main driving force for fuel corrosion. However, the efficiency of fuel dissolution will be determined by the competition between ...


Synthesis, Characterization And Application Of Structurally Diverse Poly(Chalcogenylene Vinylene)S, Zhen Zhang 2018 University of New Mexico

Synthesis, Characterization And Application Of Structurally Diverse Poly(Chalcogenylene Vinylene)S, Zhen Zhang

Chemistry ETDs

Conjugated polymers have found widespread applications in flexible and printable electronic devices, among which poly(thienylene vinylene) (PTV) displays outstanding optoelectronic properties and promising applications. However, further studies of its structure-property-function relationship have been greatly impeded mainly due to the synthetic difficulty of generating new structures beyond its rudimentary form.

To further investigate this class of material, I have developed a facile methodology for the preparation of structurally diverse poly(chalcogenylene vinylene)s (PCVs) through a combination of acyclic diene metathesis (ADMET) polymerization and post-polymerization modification techniques. Specifically, a series of halogenated and cross-conjugated PCVs have been designed and synthesized ...


Computational Studies On Nucleic Acid-Ion Interactions In Droplets And Bulk Solution, Mahmoud Sharawy 2018 The University of Western Ontario

Computational Studies On Nucleic Acid-Ion Interactions In Droplets And Bulk Solution, Mahmoud Sharawy

Electronic Thesis and Dissertation Repository

Interactions of macromolecules with ions in solution have a long history of study because of their ubiquitous nature. These interactions are essential for the stability and function of macromolecules such as nucleic acids. Nucleic acids are involved in many natural biochemical processes. For example, deoxyribonucleic acid (DNA) provides more than storage of genetic information. The guanine-rich structures, at the ends of the DNA, participate in regulating the gene expression in the living cell by forming guanine quadruplex (G-quadruplex) structures. These structures provide a possible drug target for the treatment of cancer. Nucleic acids are polyions under physiological pH of 7 ...


Photocatalytic Activity: Experimental Features To Report In Heterogeneous Photocatalysis, Md. Ariful Hoque, Marcelo I. Guzman 2018 University of Kentucky

Photocatalytic Activity: Experimental Features To Report In Heterogeneous Photocatalysis, Md. Ariful Hoque, Marcelo I. Guzman

Chemistry Faculty Publications

Heterogeneous photocatalysis is a prominent area of research with major applications in solar energy conversion, air pollution mitigation, and removal of contaminants from water. A large number of scientific papers related to the photocatalysis field and its environmental applications are published in different journals specializing in materials and nanomaterials. However, many problems exist in the conception of papers by authors unfamiliar with standard characterization methods of photocatalysts as well as with the procedures needed to determine photocatalytic activities based on the determination of “apparent quantum efficiencies” within a wavelength interval or “apparent quantum yields” in the case of using monochromatic ...


Effect Of Network Structure On Free Volume And Gas Transport Properties Of Thiol-Ene And Epoxy-Amine Networks, Ramesh Krishnan Ramakrishnan 2018 The University of Southern Mississippi

Effect Of Network Structure On Free Volume And Gas Transport Properties Of Thiol-Ene And Epoxy-Amine Networks, Ramesh Krishnan Ramakrishnan

Dissertations

Network parameters such as cross-link density or intermolecular interactions were used as effective parameters to control polymer chain packing or free volume and thereby control the mass transport properties of networks.

A series of polyethylene glycol (PEG) based thiol-ene elastomeric networks having a broad range of molecular weight between cross-links, Mc, (inverse of cross-link density) was prepared. The specific volume of the networks was studied as a function of temperature and pressure using high pressure dilatometry, and the obtained PVT data was fit using Simha-Somcynsky equation of state (S-S eos) analysis. Fractional free volume, quantified through S-S eos analysis ...


Layer-By-Layer Construction Strategies Towards Efficient Czts Solar Cells, Matthew J. Turnbull 2018 The University of Western Ontario

Layer-By-Layer Construction Strategies Towards Efficient Czts Solar Cells, Matthew J. Turnbull

Electronic Thesis and Dissertation Repository

Solar energy has very high potential for ensuring the world’s energy requirements for the long-term future. Earth-abundant materials like Cu2ZnSnS4 (CZTS) are especially desirable, with a non-toxic, low-cost nature, though the quaternary nature allows for a lot of crystal structure variability, and thus underwhelming performance. This Ph.D. thesis is devoted to deepening the understanding of the CZTS material formation, and the processes that can be used to control it, to construct a low-cost, high efficiency CZTS-based solar cell. The layer-by-layer approach presented within this thesis shows great potential for rectifying the problem. CZTS nanocrystal (NC ...


Coupling Scanning Electrochemical Microscopy And 3d Modelling To Probe Membrane Permeability Of Human Bladder Cancer (T24) Cells, Fraser Filice 2018 The University of Western Ontario

Coupling Scanning Electrochemical Microscopy And 3d Modelling To Probe Membrane Permeability Of Human Bladder Cancer (T24) Cells, Fraser Filice

Electronic Thesis and Dissertation Repository

Scanning electrochemical microscopy (SECM) scans a biased ultramicroelectrode (≤ 25 µm) probe over a sample to characterize topography, physical properties and chemical reactivity. In this dissertation, SECM was used to investigate the metal-induced changes in membrane response of single live human bladder cancer cells (T24). SECM imaging was coupled to 3D finite element method (FEM) simulations which were the first of their kind, providing advanced quantification of sample traits under conditions not previously usable.

The effects of Cd2+ on T24 cell membrane permeability were examined. Experimental depth-scan imaging was coupled with full 3D FEM simulations, eliminating many limitations of previous ...


Hydrogen-Deuterium Exchange Mass Spectrometry And Molecular Dynamics Simulations For Studying Protein Structure And Dynamics, Yiming Xiao 2018 The University of Western Ontario

Hydrogen-Deuterium Exchange Mass Spectrometry And Molecular Dynamics Simulations For Studying Protein Structure And Dynamics, Yiming Xiao

Electronic Thesis and Dissertation Repository

Deciphering properties of proteins are essential for human health and aiding in the development of new pharmaceuticals. This dissertation uses hydrogen-deuterium exchange (HDX) mass spectrometry (MS) and molecular dynamics (MD) simulations to study protein dynamics, for improving the understanding of protein folding/unfolding mechanisms, and ligand binding and allosteric regulation.

Chapter 2 uses HDX-MS for probing the conformational dynamics of myoglobin in the presence of N2 bubbles. We propose a dynamic model that reproduces the observed data: “semi-unfolded” “native” “globally unfolded” -> “aggregated”. Chapter 3 focuses on osteoprotegerin (OPG), which hinders bone resorption by inhibiting RANK/RANKL interactions. The dimerization ...


Mechanism Of Protein Charging And Supercharging In Electrospray Ionization: Molecular Dynamics Simulations And Experimental Investigations, Haidy S. Metwally 2018 The University of Western Ontario

Mechanism Of Protein Charging And Supercharging In Electrospray Ionization: Molecular Dynamics Simulations And Experimental Investigations, Haidy S. Metwally

Electronic Thesis and Dissertation Repository

Electrospray ionization mass spectrometry (ESI-MS) is a powerful technique for investigating protein structures, conformations, and interactions. Despite its widespread use, many fundamental aspects of ESI remain poorly understood. In this thesis, we use a combination of molecular dynamics (MD) simulations and experiments to gain insights into the hidden complexities of ESI-MS.

Chapter 2 discusses the topic of salt-induced protein signal degradation. Salts such as NaCl, CsCl, and tetrabutyl ammonium chloride (NBu4Cl) interfere with MS data acquisition, leading to adduct formation and signal suppression. MD simulations provide an explanation for these salt interferences. Signal suppression can be broken down ...


An Overview Of Dynamic Heterogeneous Oxidations In The Troposphere, Elizabeth A. Pillar-Little, Marcelo I. Guzman 2018 University of Kentucky

An Overview Of Dynamic Heterogeneous Oxidations In The Troposphere, Elizabeth A. Pillar-Little, Marcelo I. Guzman

Chemistry Faculty Publications

Due to the adverse effect of atmospheric aerosols on public health and their ability to affect climate, extensive research has been undertaken in recent decades to understand their sources and sinks, as well as to study their physical and chemical properties. Atmospheric aerosols are important players in the Earth’s radiative budget, affecting incoming and outgoing solar radiation through absorption and scattering by direct and indirect means. While the cooling properties of pure inorganic aerosols are relatively well understood, the impact of organic aerosols on the radiative budget is unclear. Additionally, organic aerosols are transformed through chemical reactions during atmospheric ...


Nascent O2 (A1ΔG, V = 0, 1) Rotational Distributions From The Photodissociation Of Jet‐Cooled O3 In The Hartley Band, Michelle L. Warter, Carolyn E. Gunthardt, Wei Wei, George McBane, Simon W. North 2018 Texas A & M University - College Station

Nascent O2 (A1ΔG, V = 0, 1) Rotational Distributions From The Photodissociation Of Jet‐Cooled O3 In The Hartley Band, Michelle L. Warter, Carolyn E. Gunthardt, Wei Wei, George Mcbane, Simon W. North

Peer Reviewed Articles

We report rotational distributions for the O2 (a 1Δg) fragment from photodissociation of jet‐cooled O3 at 248, 266, and 282 nm. The rotational distributions show a population alternation that favors the even states, as previously reported for a 300 K sample by Valentini et al. (J. Chem. Phys. 86, 6745 (1987)). The alternation from the jet‐cooled precursor is much stronger than that observed by Valentini et al., and in contrast to their observations does not depend strongly on O2 (a 1Δg) vibrational state or photolysis wavelength. The odd/even alternation diminishes ...


Nuclear Magnetic Resonance Studies Of Imidazolium-Based Ionic Liquids And Garnet-Type Li7la3zr2o12, Shen Lai 2018 The Graduate Center, City University of New York

Nuclear Magnetic Resonance Studies Of Imidazolium-Based Ionic Liquids And Garnet-Type Li7la3zr2o12, Shen Lai

All Dissertations, Theses, and Capstone Projects

Advancements in electrochemical energy storage materials are critical in the development and utilization of renewable energy technologies. These advancements involve obtaining a better understanding of electrochemical mechanisms and properties through scientific research towards an improved energy storage technology. Nuclear magnetic resonance (NMR), is a sensitive and selective method to probe particle dynamics (magnetic relaxation, diffusometry, etc.) and material structures (spectroscopy) down to the atomic level. In this work, several NMR techniques are employed to study imidazolium-based ionic liquids and garnet-type inorganic materials. These are being studied due to their potential use as safer alternatives to organic solvent-based electrolytes in lithium-ion ...


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