Electrochemical And Corrosion Examination Of Copper Under Deep Geologic Conditions For The Application Of Nuclear Waste Containers, 2018 The University of Western Ontario
Electrochemical And Corrosion Examination Of Copper Under Deep Geologic Conditions For The Application Of Nuclear Waste Containers, Taylor L. Martino
Electronic Thesis and Dissertation Repository
Copper is the selected material for the fabrication of nuclear fuel waste containers in Sweden, Finland and Canada due to its corrosion resistance in the anoxic aqueous environments, anticipated in deep geological repositories. A potential oxidant for copper is bisulphide produced either by the dissolution of minerals or by sulphate-reducing bacteria. The primary goals of this thesis were to determine the mechanism of corrosion of copper in bisulphide environments and to investigate the chemistry of the bentonite porewater that will ultimately be in contact with the copper container.
The mechanism of sulphide film growth and the details of copper corrosion ...
Innovative Monte Carlo Methods For Sampling Molecular Conformations, 2018 Louisiana State University
Innovative Monte Carlo Methods For Sampling Molecular Conformations, Aliasghar Sepehri
LSU Doctoral Dissertations
Sampling molecular conformations is an important step in evaluating physical, mechanical, hydrodynamic, and optical properties of flexible molecules especially polymers. One powerful method for this purpose is configurational-bias Monte Carlo in which one random segment of a molecule is chosen, all segments toward one random end are removed, and then regrown segment by segment to produce a new geometry to be accepted/rejected according to probability laws. The advantage of this method is the ability to generate acceptable conformations that are favorable for intra- and intermolecular energies to save computational costs. However, when there are several interdependent energetic terms, trial ...
Investigation Of Novel Electrolytes For Use In Lithium-Ion Batteries And Direct Methanol Fuel Cells, 2018 The Graduate Center, City University of New York
Investigation Of Novel Electrolytes For Use In Lithium-Ion Batteries And Direct Methanol Fuel Cells, Kartik Pilar
All Dissertations, Theses, and Capstone Projects
Energy storage and conversion plays a critical role in the efficient use of available energy and is crucial for the utilization of renewable energy sources. To achieve maximum efficiency of renewable energy sources, improvements to energy storage materials must be developed. In this work, novel electrolytes for secondary batteries and fuel cells have been studied using nuclear magnetic resonance and high pressure x-ray scattering techniques to form a better understanding of dynamic and structural properties of these materials. Ionic liquids have been studied due to their potential as a safer alternative to organic solvent-based electrolytes in lithium-ion batteries and composite ...
The Van Der Waals Fluid's Liquid Vapor Coexistence Locus, 2018 University of Connecticut
The Van Der Waals Fluid's Liquid Vapor Coexistence Locus, Carl W. David
Chemistry Education Materials
The liquid vapor coexistence locus is plotted from the analytical solution to the Maxwell construction for the van der Waals fluid.
Abnormal Phase Transition Between Two-Dimensional High-Density Liquid Crystal And Low-Density Crystalline Solid Phases, 2018 University of Chinese Academy of Sciences
Abnormal Phase Transition Between Two-Dimensional High-Density Liquid Crystal And Low-Density Crystalline Solid Phases, Wenbin Li, Longjuan Kong, Baojie Feng, Huixia Fu, Hui Li, Xiao Cheng Zeng, Kehui Wu, Lan Chen
Xiao Cheng Zeng Publications
Some two-dimensional liquid systems are theoretically predicted to have an anomalous phase transition due to unique intermolecular interactions, for example the first-order transition between two-dimensional high-density water and low-density amorphous ice. However, it has never been experimentally observed, to the best of our knowledge. Here we report an entropy-driven phase transition between a high-density liquid crystal and low-density crystalline solid, directly observed by scanning tunneling microscope in carbon monoxide adsorbed on Cu(111). Combined with first principle calculations, we find that repulsive dipole–dipole interactions between carbon monoxide molecules lead to unconventional thermodynamics. This finding of unconventional thermodynamics in two-dimensional ...
Spectroscopic Studies Of Gas-Phase Metal Cation Complexes With Alkanes And Ammonia, 2018 University of Massachusetts Amherst
Spectroscopic Studies Of Gas-Phase Metal Cation Complexes With Alkanes And Ammonia, Muhammad Affawn Ashraf
Understanding the non-covalent interaction between metals and small ligands such as methane and ammonia is of key importance because of their industrial and biological applications. However, these interactions are difficult to study and quantify in the bulk phase due to the interaction with neighboring molecules or atoms. Gas phase spectroscopy of mass-selected clusters is a powerful technique that overcomes this challenge by allowing clusters with known composition to be studied in the gas phase. In this thesis, we investigate the interaction between three types of small molecular ligands with metal and metal cluster ions, and answer questions about their geometries ...
Call For Abstracts - Resrb 2018, June 18-20, Brussels, Belgium, 2017 Wojciech Budzianowski Consulting Services
Call For Abstracts - Resrb 2018, June 18-20, Brussels, Belgium, Wojciech M. Budzianowski
No abstract provided.
Registration Form Resrb 2018, 2017 Wojciech Budzianowski Consulting Services
Registration Form Resrb 2018, Wojciech M. Budzianowski
No abstract provided.
Abstract Template Resrb 2018, 2017 Wojciech Budzianowski Consulting Services
Abstract Template Resrb 2018, Wojciech M. Budzianowski
No abstract provided.
Quantum Chemical Studies Of Noncovalent Interactions And Multicenter Bonds Utilizing Local Vibrational Modes, 2017 Southern Methodist University
Quantum Chemical Studies Of Noncovalent Interactions And Multicenter Bonds Utilizing Local Vibrational Modes, Vytor Oliveira
Chemistry Theses and Dissertations
Noncovalent interactions play an important role for the design of novel drugs, better catalysts, synthesis of complex supramolecular structures, and so on. To develop new materials, a well-founded knowledge of how to control the strength of these interactions is desirable. Despite the many investigations done so far, a quantitative assessment of the intrinsic strength of most types of noncovalent interactions is still missing. Recently and for the first time, the Konkoli-Cremer local modes analysis was successfully used to probe the intrinsic strength of hydrogen and pnicogen bonds. We extended these investigations to more than 300 halogen and chalcogen bonds. A ...
Study Of 2,5-Diaminoimidazolone, A Mutagenic Product Of Oxidation Of Guanine In Dna, 2017 East Tennessee State University
Study Of 2,5-Diaminoimidazolone, A Mutagenic Product Of Oxidation Of Guanine In Dna, Hannah Catherine J. Pollard
Electronic Theses and Dissertations
2,5-diaminoimidazolone (Iz) is an important product of a 4-electron oxidation of guanine. The present research focuses on the mechanisms of formation of Iz via pathways initiated by guanine oxidation by one-electron oxidants (OEOs) generated by X-ray radiolysis in aqueous solutions. The kinetics of formation and yields of Iz in reactions of native highly polymerized DNA with different OEOs have been compared using an HPLC-based quantitative analysis of low-molecular products generated from the reaction of DNA-bound Iz with primary amines. Mechanisms of Iz formation in DNA have been investigated including oxygen and superoxide dependence as well as the hypothesis that ...
Artificial Olfactory System For Multi-Component Analysis Of Gas Mixtures., 2017 University of Louisville
Artificial Olfactory System For Multi-Component Analysis Of Gas Mixtures., Alexander Aleksandrovich Larin
Electronic Theses and Dissertations
Gas analysis is an important part of our world and gas sensing technology is becoming more essential for various aspects of our life. A novel approach for gas mixture analysis by using portable gas chromatography in combination with an array of highly integrated and selective metal oxide (MOX) sensors has been studied. We developed a system with small size (7 x 13 x 16 inches), low power consumption (~10 W) and absence of special carrier gases designed for portable field analysis (assuming apriori calibration). Low ppb and even sub-ppb level of detection for some VOCs was achieved during the analysis ...
Investigation Of Tribochemical Reactions Using The Model System Of Methyl Thiolate On Copper Foil In Ultrahigh Vacuum And Ab-Initio Calculations, 2017 University of Wisconsin-Milwaukee
Investigation Of Tribochemical Reactions Using The Model System Of Methyl Thiolate On Copper Foil In Ultrahigh Vacuum And Ab-Initio Calculations, Heather Loren Adams
Theses and Dissertations
Advancement in the understanding of tribochemical systems suffers from several obstacles that hinder the progress in advancing an understanding of the fundamental processes involved in the evolution of friction and wear. Characterizing ephemeral chemical states within a buried interface is an experimental challenge and work in this dissertation uses a model system, methyl thiolate on copper foil, that undergoes tribo-activated decomposition to investigate the rate of change of the chemical components in the interface. The elementary steps in the tribochemical reaction were identified and consist of a shear-induced decomposition of methyl thiolate species to produce gas-phase hydrocarbons and form surface ...
Eigenstate–Specific Temperatures In Two–Level Paramagnetic Spin Lattices, 2017 University of Dayton
Eigenstate–Specific Temperatures In Two–Level Paramagnetic Spin Lattices, Mark Masthay, Calley N. Eads, Amber N. Johnson, R. Gerald Keil, Phillip Miller, Ross E. Jones, Joe D. Mashburn, Harry B. Fannin
Chemistry Faculty Publications
Increasing interest in the thermodynamics of small and/or isolated systems, in combination with recent observations of negative temperatures of atoms in ultracold optical lattices, has stimulated the need for estimating the conventional, canonical temperature Tconvc of systems in equilibrium with heat baths using eigenstate-specific temperatures (ESTs). Four distinct ESTs—continuous canonical, discrete canonical, continuous microcanonical, and discrete microcanonical—are accordingly derived for two-level paramagnetic spin lattices (PSLs) in external magnetic fields. At large N, the four ESTs are intensive, equal to Tconvc, and obey all four laws of thermodynamics. In contrast, for N < 1000, the ESTs of most PSL eigenstates are non-intensive, differ from Tconvc, and violate each of the thermodynamic laws. Hence, in spite of their similarities to Tconvc at large N, the ESTs are not ...
Gamma-Radiation Induced Corrosion Of Alloy 800, 2017 The University of Western Ontario
Gamma-Radiation Induced Corrosion Of Alloy 800, Mojtaba Momeni
Electronic Thesis and Dissertation Repository
This thesis presents a newly developed mechanism and predictive model for the corrosion of Alloy 800. The Fe-Cr-Ni Alloy (Incoloy 800) is mainly used for steam generator (SG) tubing in CANDU and PWR reactors and is a candidate material for the proposed Canadian Supercritical Water Reactor (SCWR) in which it will be exposed to extreme conditions of high radiation flux and large temperature gradients. The influence of gamma radiation and water chemistry conditions on the corrosion behaviour of Alloy 800 are studied in this work. Ionizing radiation creates reducing (•eaq–, •H, •O2-) and oxidizing radiolysis (•OH, H2 ...
Coupled Plasmon/Molecule Dynamics Near Core-Shell Nanoparticles: Synthesis, Ultrafast Characterization, And Quantum/Classical Modeling, 2017 Louisiana State University at Baton Rouge
Coupled Plasmon/Molecule Dynamics Near Core-Shell Nanoparticles: Synthesis, Ultrafast Characterization, And Quantum/Classical Modeling, Holden Tyler Smith
LSU Doctoral Dissertations
In this dissertation, the resonance coupling of chromaphoric dyes adsorbed on the surface of plasmonic nanoparticles (NPs) are investigated using a combined theoretical and experi- mental approach. Colloidal gold, gold-silver core-shell, silver-gold core-shell, and gold-silver- gold core-shell-shell NPs are considered. These NPs are thiolated with mercaptosuccinic acid, and malachite green dyes are adsorbed to the surface of the nanoparticle (NP) via elec- trostatic interactions. Second harmonic generation is used to determine the surface to the isotherm of the molecular dyes to the colloidal nanoparticle surface. Adsorption isotherms show that the SHG intensity increases as the concentration of dye increases, reaching ...
Reorientations, Relaxations, Metastabilities, And Multidomains Of Skyrmion Lattices, 2017 Delft University of Technology
Reorientations, Relaxations, Metastabilities, And Multidomains Of Skyrmion Lattices, L. J. Bannenberg, F. Qian, R. M. Dalgliesh, N. Martin, G. Chaboussant, M. Schmidt, Deborah L. Schlagel, Thomas A. Lograsso, Diamond Light Source Ltd., C. Pappas
Ames Laboratory Accepted Manuscripts
Magnetic skyrmions are nanosized topologically protected spin textures with particlelike properties. They can form lattices perpendicular to the magnetic field, and the orientation of these skyrmion lattices with respect to the crystallographic lattice is governed by spin-orbit coupling. By performing small-angle neutron scattering measurements, we investigate the coupling between the crystallographic and skyrmion lattices in both Cu2OSeO3 and the archetype chiral magnet MnSi. The results reveal that the orientation of the skyrmion lattice is primarily determined by the magnetic field direction with respect to the crystallographic lattice. In addition, it is also influenced by the magnetic history of the sample ...
Comparison Of S-Adsorption On (111) And (100) Facets Of Cu Nanoclusters, 2017 Iowa State University
Comparison Of S-Adsorption On (111) And (100) Facets Of Cu Nanoclusters, Jeffrey S. Boschen, Jiyoung Lee, Theresa L. Windus, James W. Evans, Patricia A. Thiel, Da-Jiang Liu
In order to gain insight into the nature of chemical bonding of sulfur atoms on coinage metal surfaces, we compare the adsorption energy and structural parameters for sulfur at four-fold hollow (4fh) sites on (100) facets and at three-fold hollow (3fh) sites on (111) facets of Cu nanoclusters. Consistent results are obtained from localized atomic orbital and plane-wave based density functional theory using the same functionals. PBE and its hybrid counterpart (PBE0 or HSE06) also give similar results. 4fh sites are preferred over 3fh sites with stronger bonding by ∼0.6 eV for nanocluster sizes above ∼280 atoms. However, for ...
Combined Measurement Of Directional Raman Scattering And Surface-Plasmon-Polariton Cone From Adsorbates On Smooth Planar Gold Surfaces, Charles K.A. Nyamekye, Jonathan M. Bobbitt, Emily A. Smith
Directional-surface-plasmon-coupled Raman scattering (directional RS) has the combined benefits of surface plasmon resonance and Raman spectroscopy, and provides the ability to measure adsorption and monolayer-sensitive chemical information. Directional RS is performed by optically coupling a 50-nm gold film to a Weierstrass prism in the Kretschmann configuration and scanning the angle of the incident laser under total internal reflection. The collected parameters on the prism side of the interface include a full surface-plasmon-polariton cone and the full Raman signal radiating from the cone as a function of incident angle. An instrument for performing directional RS and a quantitative study of the ...
Spin-Imbalance In A 2d Fermi-Hubbard System, 2017 Princeton University
Spin-Imbalance In A 2d Fermi-Hubbard System, Peter Brown, Debayan Mitra, Elmer Guardado-Sanchez, Peter Schauß, Stanimir Kondov, Ehsan Khatami, Thereza Paiva, Nandini Trivedi, David Huse, Waseem Bakr
The interplay of strong interactions and magnetic fields gives rise to unusual forms of superconductivity and magnetism in quantum many-body systems. Here, we present an experimental study of the two-dimensional Fermi-Hubbard model—a paradigm for strongly correlated fermions on a lattice—in the presence of a Zeeman field and varying doping. Using site-resolved measurements, we revealed anisotropic antiferromagnetic correlations, a precursor to long-range canted order. We observed nonmonotonic behavior of the local polarization with doping for strong interactions, which we attribute to the evolution from an antiferromagnetic insulator to a metallic phase. Our results pave the way to experimentally mapping ...