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Description: Photograph of two student mixing chemicals in a chemistry class. The male student is pouring liquid from a graduated cylinder into a round bottom flask, while the female student is using a pipette to pour liquid into a bottle. They are surrounded by chemistry lab material and are wearing protective aprons.
Date: unknown
Partner: UNT Libraries Special Collections


Description: Clouds present substantial concentrations of liquid-phase water, which can potentially serve as a medium for dissolution and reaction of atmospheric gases. The important precursors of acid deposition, SO{sub 2} and nitrogen oxides NO and NO{sub 2} are only sparingly soluble in clouds without further oxidation to sulfuric and nitric acids. In the case of SO{sub 2} aqueous-phase reaction with hydrogen peroxide, and to lesser extent ozone, are identified as important processes leading to this oxidation, and methods have been described by which to evaluate the rates of these reactions. The limited solubility of the nitrogen oxides precludes significant aqueous-phase reaction of these species, but gas-phase reactions in clouds can be important especially at night.
Date: March 2001
Creator: Schwartz, S. E.
Partner: UNT Libraries Government Documents Department


Description: This century old area of research has been experiencing a renaissance during the last decade, with the annual number of publications on the subject increasing from only one in 1990 to nearly 200 in the late-1990s. This renewed interest is stimulated by the discovery of biological roles of nitric oxide, distinguished by the 1998 Nobel prize, and the recognition that the conversion of nitric oxide into peroxynitrite may play major roles in human diseases associated with oxidative stress and in cellular defense against invading pathogens. Peroxynitrite (ONOO{sup {minus}})is a structural isomer of nitrate (NO{sub 3}{sup {minus}}) that contains a peroxo bond. The physiological route to ONOO{sup {minus}} is provided by the combination of nitric oxide ({center_dot}NO) with superoxide ({center_dot}O{sub 2}{sup {minus}}), an extremely rapid reaction occurring upon every encounter of these radicals (the upper dot denotes radical species). Both {center_dot}NO and {center_dot}O{sub 2}{sup {minus}} are the oxygen metabolic products simultaneously generated in a number of cell types within a human body. Compared to its precursors, peroxynitrite is a much stronger oxidant capable of oxidizing proteins, nucleic acids, and lipids.
Date: November 29, 2000
Creator: Lymar, S. V.
Partner: UNT Libraries Government Documents Department

Technetium chemistry

Description: Technetium chemistry is a young and developing field. Despite the limited knowledge of its chemistry, technetium is the workhorse for nuclear medicine. Technetium is also a significant environmental concern because it is formed as a byproduct of nuclear weapons production and fission-power generators. Development of new technetium radio-pharmaceuticals and effective environmental control depends strongly upon knowledge of basic technetium chemistry. The authors performed research into the basic coordination and organometallic chemistry of technetium and used this knowledge to address nuclear medicine and environmental applications. This is the final report of a three-year Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL).
Date: April 1996
Creator: Burns, C.; Bryan, J.; Cotton, F.; Ott, K.; Kubas, G.; Haefner, S. et al.
Partner: UNT Libraries Government Documents Department


Description: Metal cluster chemistry is one of the most rapidly developing areas of inorganic and organometallic chemistry. Prior to 1960 only a few metal clusters were well characterized. However, shortly after the early development of boron cluster chemistry, the field of metal cluster chemistry began to grow at a very rapid rate and a structural and a qualitative theoretical understanding of clusters came quickly. Analyzed here is the chemistry and the general significance of clusters with particular emphasis on the cluster research within my group. The importance of coordinately unsaturated, very reactive metal clusters is the major subject of discussion.
Date: May 1, 1980
Creator: Muetterties, Earl L.
Partner: UNT Libraries Government Documents Department

Argonne premium coal sample program. Annual technical progress report. Reporting period : 2/2006-2/2007.

Description: This project provides highly uniform, premium (unexposed to oxygen) coal samples to researchers investigating coal structure, properties and behavior, and maintains accessible databases of published reports describing work carried out on the Argonne Premium Coal Samples. The samples are made available to DOE researchers and others. The eight carefully selected samples have been kept in as pristine a condition as possible through careful control the conditions in all stages from sample collection throughout processing and packaging. The samples are available in glass ampoules to ensure sample uniformity and maintain premium quality to ensure sample integrity.
Date: March 4, 2007
Creator: Hunt, J. E. & Chemistry
Partner: UNT Libraries Government Documents Department

Metals in Chemistry and Biology: Computational Chemistry Studies

Description: Numerous enzymatic reactions are controlled by the chemistry of metallic ions. This dissertation investigates the electronic properties of three transition metal (copper, chromium, and nickel) complexes and describes modeling studies performed on glutathione synthetase. (1) Copper nitrene complexes were computationally characterized, as these complexes have yet to be experimentally isolated. (2) Multireference calculations were carried out on a symmetric C2v chromium dimer derived from the crystal structure of the [(tBu3SiO)Cr(µ-OSitBu3)]2 complex. (3) The T-shaped geometry of a three-coordinate β-diketiminate nickel(I) complex with a CO ligand was compared and contrasted with isoelectronic and isosteric copper(II) complexes. (4) Glutathione synthetase (GS), an enzyme that belongs to the ATP-grasp superfamily, catalyzes the (Mg, ATP)-dependent biosynthesis of glutathione (GSH) from γ-glutamylcysteine and glycine. The free and reactant forms of human GS (wild-type and glycine mutants) were modeled computationally by employing molecular dynamics simulations, as these currently have not been structurally characterized.
Date: May 2007
Creator: Dinescu, Adriana
Partner: UNT Libraries

[Students in chemistry library]

Description: Photograph of students and faculty in the chemistry library. Two students, one male and one female, are sitting at a table reading. The male student is reading "Chemie." Another student is browsing the card catalog while a female student behind him is looking through a flip chart. The chemistry professor is standing on a stool pulling a book from the shelf.
Date: 19uu
Partner: UNT Libraries Special Collections

Models of Geothermal Brine Chemistry

Description: Many significant expenses encountered by the geothermal energy industry are related to chemical effects. When the composition, temperature of pressure of the fluids in the geological formation are changed, during reservoir evolution, well production, energy extraction or injection processes, the fluids that were originally at equilibrium with the formation minerals come to a new equilibrium composition, temperature and pressure. As a result, solid material can be precipitated, dissolved gases released and/or heat lost. Most geothermal energy operations experience these phenomena. For some resources, they create only minor problems. For others, they can have serious results, such as major scaling or corrosion of wells and plant equipment, reservoir permeability losses and toxic gas emission, that can significantly increase the costs of energy production and sometimes lead to site abandonment. In future operations that exploit deep heat sources and low permeability reservoirs, new chemical problems involving very high T, P rock/water interactions and unknown injection effects will arise.
Date: March 29, 2002
Creator: Weare, Nancy Moller & Weare, John H.
Partner: UNT Libraries Government Documents Department

Technetium Chemistry in HLW

Description: Tc contamination is found within the DOE complex at those sites whose mission involved extraction of plutonium from irradiated uranium fuel or isotopic enrichment of uranium. At the Hanford Site, chemical separations and extraction processes generated large amounts of high level and transuranic wastes that are currently stored in underground tanks. The waste from these extraction processes is currently stored in underground High Level Waste (HLW) tanks. However, the chemistry of the HLW in any given tank is greatly complicated by repeated efforts to reduce volume and recover isotopes. These processes ultimately resulted in mixing of waste streams from different processes. As a result, the chemistry and the fate of Tc in HLW tanks are not well understood. This lack of understanding has been made evident in the failed efforts to leach Tc from sludge and to remove Tc from supernatants prior to immobilization. Although recent interest in Tc chemistry has shifted from pretreatment chemistry to waste residuals, both needs are served by a fundamental understanding of Tc chemistry.
Date: June 6, 2005
Creator: Hess, Nancy J.; Felmy, Andrew R.; Rosso, Kevin M. & Yuanxian, Xia
Partner: UNT Libraries Government Documents Department


Description: Our research program is broadly focused on activating CO{sub 2} through the use of organic and organometallic based catalysts. Some of our methods have centered on annulation reactions of unsaturated hydrocarbons (and carbonyl substrates) to provide a diverse array of carbocycles and heterocycles. We use a combination of catalyst discovery and optimization in conjunction with classical physical organic chemistry to elucidate the key mechanistic features of the cycloaddition reactions such that the next big advances in catalyst development can be made. Key to all of our cycloaddition reactions is the use of a sterically hindered, electron donating N heterocyclic carbene (NHC) ligand, namely IPr (or SIPr), in conjunction with a low valent nickel pre-catalyst. The efficacy of this ligand is two-fold: (1) the high {delta}-donating ability of the NHC increases the nucleophilicity of the metal center which thereby facilitates interaction with the electrophilic carbonyl and (2) the steric hindrance prevents an otherwise competitive side reaction involving only the alkyne substrate. Such a system has allowed for the facile cycloaddition to prepare highly functionalized pyrones, pyridones, pyrans, as well as novel carbocycles. Importantly, all reactions proceed under extremely mild conditions (room temperature, atmospheric pressures, and short reaction times), require only catalytic amounts of Ni/NHC and readily available starting materials, and afford annulated products in excellent yields. Our current focus revolves around understanding the fundamental processes that govern these cycloadditions such that the next big advance in the cyclization chemistry of CO{sub 2} can be made. Concurrent to our annulation chemistry is our investigation of the potential for imidazolylidenes to function as thermally-actuated CO{sub 2} sequestering and delivery agents.
Date: May 11, 2010
Creator: Louie, Janis
Partner: UNT Libraries Government Documents Department


Description: This report was developed in accordance with the requirements in ''Technical Work Plan for Postclosure Waste Form Modeling'' (BSC 2005 [DIRS 173246]). The purpose of the in-package chemistry model is to predict the bulk chemistry inside of a breached waste package and to provide simplified expressions of that chemistry as a function of time after breach to Total Systems Performance Assessment for the License Application (TSPA-LA). The scope of this report is to describe the development and validation of the in-package chemistry model. The in-package model is a combination of two models, a batch reactor model, which uses the EQ3/6 geochemistry-modeling tool, and a surface complexation model, which is applied to the results of the batch reactor model. The batch reactor model considers chemical interactions of water with the waste package materials, and the waste form for commercial spent nuclear fuel (CSNF) waste packages and codisposed (CDSP) waste packages containing high-level waste glass (HLWG) and DOE spent fuel. The surface complexation model includes the impact of fluid-surface interactions (i.e., surface complexation) on the resulting fluid composition. The model examines two types of water influx: (1) the condensation of water vapor diffusing into the waste package, and (2) seepage water entering the waste package as a liquid from the drift. (1) Vapor-Influx Case: The condensation of vapor onto the waste package internals is simulated as pure H{sub 2}O and enters at a rate determined by the water vapor pressure for representative temperature and relative humidity conditions. (2) Liquid-Influx Case: The water entering a waste package from the drift is simulated as typical groundwater and enters at a rate determined by the amount of seepage available to flow through openings in a breached waste package.
Date: July 14, 2005
Creator: Thomas, E.
Partner: UNT Libraries Government Documents Department


Description: The advanced Chemistry Basin Model project has been operative for 48 months. During this period, about half the project tasks are on projected schedule. On average the project is somewhat behind schedule (90%). Unanticipated issues are causing model integration to take longer then scheduled, delaying final debugging and manual development. It is anticipated that a short extension will be required to fulfill all contract obligations.
Date: May 1, 2004
Creator: III, William Goddard; III, Lawrence Cathles; Blanco, Mario; Manhardt, Paul; Meulbroek, Peter & Tang, Yongchun
Partner: UNT Libraries Government Documents Department


Description: In the next decades, oil exploration by majors and independents will increasingly be in remote, inaccessible areas, or in areas where there has been extensive shallow exploration but deeper exploration potential may remain; areas where the collection of data is expensive, difficult, or even impossible, and where the most efficient use of existing data can drive the economics of the target. The ability to read hydrocarbon chemistry in terms of subsurface migration processes by relating it to the evolution of the basin and fluid migration is perhaps the single technological capability that could most improve our ability to explore effectively because it would allow us to use a vast store of existing or easily collected chemical data to determine the major migration pathways in a basin and to determine if there is deep exploration potential. To this end a the DOE funded a joint effort between California Institute of Technology, Cornell University, and GeoGroup Inc. to assemble a representative set of maturity and maturation kinetic models and develop an advanced basin model able to predict the chemistry of hydrocarbons in a basin from this input data. The four year project is now completed and has produced set of public domain maturity indicator and maturation kinetic data set, an oil chemistry and flash calculation tool operable under Excel, and a user friendly, graphically intuitive basin model that uses this data and flash tool, operates on a PC, and simulates hydrocarbon generation and migration and the chemical changes that can occur during migration (such as phase separation and gas washing). The DOE Advanced Chemistry Basin Model includes a number of new methods that represent advances over current technology. The model is built around the concept of handling arbitrarily detailed chemical composition of fluids in a robust finite-element 2-D grid. There are three ...
Date: April 5, 2004
Creator: Goddard, William; Meulbroek, Peter; Tang, Yongchun & III, Lawrence Cathles
Partner: UNT Libraries Government Documents Department

Spin probes of chemistry in zeolites

Description: Electron spin resonance (EPR) studies in zeolites are reviewed in which radiolysis was used to ionize the zeolite lattice, create reactive intermediates, spin label reaction products and to provide a window onto chemistry and transport of adsorbates and matrix control of chemistry. The review examines reactions of radical cations and the influence of the geometry constraints inside the zeolite, explores how zeolite model systems can be used to learn about energy and charge transfer in solids and illustrates the use of radiolysis and EPR for in situ spectroscopic studies of solid-acid catalysis. The various spin probes created inside the zeolite pores report on properties of the zeolites as well as shed light on radiolytic processes.
Date: September 1, 1997
Creator: Werst, D.W. & Trifunac, A.D.
Partner: UNT Libraries Government Documents Department

General chemistry progress report

Description: This document is a de-classified August 1948 General Chemistry progress report from Monsanto Chemical`s Mound facility. General chemical properties of Postum compounds are discussed, and experimental data on these properties are presented.
Date: August 1, 1948
Creator: Barth, S.; Ford, M. & Dismore, P.
Partner: UNT Libraries Government Documents Department

General chemistry progress report

Description: This document is a de-classified July 1948 General Chemistry Progress Report from Monsanto Chemical`s Mound facility. Detailed discussions of numerous studies of Postum compounds are included in this report, and experimental data on various chemical and physical properties of these compounds are given.
Date: July 1, 1948
Creator: Barth, S.; Ford, M. & Dismore, P.
Partner: UNT Libraries Government Documents Department