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[Chemistry]

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

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

CLOUD CHEMISTRY.

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

PEROXYNITRITE CHEMISTRY

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

Cluster Chemistry

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

Shock-initiation chemistry of nitroarenes

Description: The authors present evidence that the shock-initiation chemistry of nitroarenes is dominated by the intermolecular hydrogen transfer mechanism discussed previously. The acceleration by pressure, kinetic isotope effect, and product distribution are consistent with the bimolecular transition state kinetic isotope effect, and product distribution are consistent with the bimolecular transition state rather than rate-determining C-N homolysis.GC-MS analysis of samples which were subjected to a shock wave generated by detonation of nitromethane shows that nitrobenzene produces aniline and biphenyl, and o-nitrotoluene forms aniline, toluene, o-toluidine and o-cresol, but not anthranil, benzoxazinone, or cyanocyclopentandiene. In isotopic labeling experiments o-nitrotoluene and TNT show extensive H-D exchange on their methyl groups, and C-N bond rupture is not consistent with the formation of aniline from nitrobenzene or nitrotoluene, nor the formation of o-toluidine from o-nitrotoluene. Recent work incorporating fast TOF mass spectroscopy of samples shocked and quenched by adiabatic expansion shows that the initial chemical reactions in shocked solid nitroaromatic explosives proceed along this path.
Date: November 1, 1997
Creator: Davis, L.L. & Brower, K.R.
Partner: UNT Libraries Government Documents Department

CRYSTAL CHEMISTRY OF HYDROUS MINERALS

Description: Hydrogen has long been appreciated for its role in geological processes of the Earth's crust. However, its role in Earth's deep interior has been neglected in most geophysical thinking. Yet it is now believed that most of our planet's hydrogen may be locked up in high pressure phases of hydrous silicate minerals within the Earth's mantle. This rocky interior (approximately 7/8 of Earth's volume) is conjectured to contain 1-2 orders of magnitude more water than the more obvious oceans (the ''hydrosphere'') and atmosphere. This project is aimed at using the capability of neutron scattering from hydrogen to study the crystal chemistry and stability of hydrogen-bearing minerals at high pressures and temperatures. At the most basic level this is a study of the atomic position and hydrogen bond itself. We have conducted experimental runs on hydrous minerals under high pressure and high temperature conditions. The crystallographic structure of hydrous minerals at extreme conditions and its structural stability, and hydrogen bond at high P-T conditions are the fundamental questions to be addressed. The behavior of the hydrous minerals in the deep interior of the Earth has been discussed.
Date: February 2001
Creator: Zhao, Yusheng; von Dreele, Robert B.; Li, Wei & Shankland, Thomas J.
Partner: UNT Libraries Government Documents Department

In-Package Chemistry Abstraction

Description: This report was developed in accordance with the requirements in ''Technical Work Plan for: Regulatory Integration Modeling and Analysis of the Waste Form and Waste Package'' (BSC 2004 [DIRS 171583]). 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 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 that uses the EQ3/6 geochemistry-modeling tool, and a surface complexation model that 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 waste packages that contain both 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 that diffuses into the waste package, and (2) seepage water that enters the waste package from the drift as a liquid. (1) Vapor Influx Case: The condensation of vapor onto the waste package internals is simulated as pure H2O and enters at a rate determined by the water vapor pressure for representative temperature and relative humidity conditions. (2) Water 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. TSPA-LA uses the vapor influx case ...
Date: November 9, 2004
Creator: Thomas, E.
Partner: UNT Libraries Government Documents Department

Chemistry implications of climate change

Description: Since preindustrial times, the concentrations of a number of key greenhouse gases such as carbon dioxide (CO{sub 2}), methane (CH{sub 4}) and the nitric oxides (N{sub 2}O) have increased. Additionally, the concentrations of anthropogenic aerosols have also increased during the same time period. Increasing concentrations of greenhouse gases are expected to increase temperature, while the aerosols tend to have a net cooling effect. Taking both of these effects into account, the current best scientific estimate is that the global average surface temperature is expected to increase by 2{degrees}C between the years 1990 to 2100. A climate change if this magnitude will both directly and indirectly impact atmospheric chemistry. For example, many important tropospheric reactions have a temperature dependence (either Arrhenius or otherwise). Thus, if temperature increase, reaction rates will also increase.
Date: May 1, 1997
Creator: Atherton, C.S.
Partner: UNT Libraries Government Documents Department

Method performance for radioanalytical chemistry

Description: This document provides method qualification data for radioanalytical procedures as required by WHC-SD-CP-QAPP-016. A short description of the Methodology, the original source(s) of the methodology, a MDC example, and precision and accuracy from historic data.
Date: September 1, 1995
Creator: Catlow, S.A.
Partner: UNT Libraries Government Documents Department

Advanced Chemistry Basins Model

Description: The objective of this project is to: (1) Develop a database of additional and better maturity indicators for paleo-heat flow calibration; (2) Develop maturation models capable of predicting the chemical composition of hydrocarbons produced by a specific kerogen as a function of maturity, heating rate, etc.; assemble a compositional kinetic database of representative kerogens; (3) Develop a 4 phase equation of state-flash model that can define the physical properties (viscosity, density, etc.) of the products of kerogen maturation, and phase transitions that occur along secondary migration pathways; (4) Build a conventional basin model and incorporate new maturity indicators and data bases in a user-friendly way; (5) Develop an algorithm which combines the volume change and viscosities of the compositional maturation model to predict the chemistry of the hydrocarbons that will be expelled from the kerogen to the secondary migration pathways; (6) Develop an algorithm that predicts the flow of hydrocarbons along secondary migration pathways, accounts for mixing of miscible hydrocarbon components along the pathway, and calculates the phase fractionation that will occur as the hydrocarbons move upward down the geothermal and fluid pressure gradients in the basin; and (7) Integrate the above components into a functional model implemented on a PC or low cost workstation.
Date: February 13, 2003
Creator: Blanco, Mario; Cathles, Lawrence; Manhardt, Paul; Meulbroek, Peter & Tang, Yongchun
Partner: UNT Libraries Government Documents Department

Advanced Chemistry Basins Model

Description: The objective of this project is to: (1) Develop a database of additional and better maturity indicators for paleo-heat flow calibration; (2) Develop maturation models capable of predicting the chemical composition of hydrocarbons produced by a specific kerogen as a function of maturity, heating rate, etc.; assemble a compositional kinetic database of representative kerogens; (3) Develop a 4 phase equation of state-flash model that can define the physical properties (viscosity, density, etc.) of the products of kerogen maturation, and phase transitions that occur along secondary migration pathways; (4) Build a conventional basin model and incorporate new maturity indicators and data bases in a user-friendly way; (5) Develop an algorithm which combines the volume change and viscosities of the compositional maturation model to predict the chemistry of the hydrocarbons that will be expelled from the kerogen to the secondary migration pathways; (6) Develop an algorithm that predicts the flow of hydrocarbons along secondary migration pathways, accounts for mixing of miscible hydrocarbon components along the pathway, and calculates the phase fractionation that will occur as the hydrocarbons move upward down the geothermal and fluid pressure gradients in the basin; and (7) Integrate the above components into a functional model implemented on a PC or low cost workstation.
Date: February 13, 2003
Creator: Blanco, Mario; Cathles, Lawrence; Manhardt, Paul; Meulbroek, Peter & Tang, Yongchun
Partner: UNT Libraries Government Documents Department

Advanced Chemistry Basins Model

Description: The objective of this project is to: (1) Develop a database of additional and better maturity indicators for paleo-heat flow calibration; (2) Develop maturation models capable of predicting the chemical composition of hydrocarbons produced by a specific kerogen as a function of maturity, heating rate, etc.; assemble a compositional kinetic database of representative kerogens; (3) Develop a 4 phase equation of state-flash model that can define the physical properties (viscosity, density, etc.) of the products of kerogen maturation, and phase transitions that occur along secondary migration pathways; (4) Build a conventional basin model and incorporate new maturity indicators and data bases in a user-friendly way; (5) Develop an algorithm which combines the volume change and viscosities of the compositional maturation model to predict the chemistry of the hydrocarbons that will be expelled from the kerogen to the secondary migration pathways; (6) Develop an algorithm that predicts the flow of hydrocarbons along secondary migration pathways, accounts for mixing of miscible hydrocarbon components along the pathway, and calculates the phase fractionation that will occur as the hydrocarbons move upward down the geothermal and fluid pressure gradients in the basin; and (7) Integrate the above components into a functional model implemented on a PC or low cost workstation.
Date: February 13, 2003
Creator: Blanco, Mario; Cathles, Lawrence; Manhardt, Paul; Meulbroek, Peter & Tang, Yongchun
Partner: UNT Libraries Government Documents Department

Advanced Chemistry Basins Model

Description: The objective of this project is to: (1) Develop a database of additional and better maturity indicators for paleo-heat flow calibration; (2) Develop maturation models capable of predicting the chemical composition of hydrocarbons produced by a specific kerogen as a function of maturity, heating rate, etc.; assemble a compositional kinetic database of representative kerogens; (3) Develop a 4 phase equation of state-flash model that can define the physical properties (viscosity, density, etc.) of the products of kerogen maturation, and phase transitions that occur along secondary migration pathways; (4) Build a conventional basin model and incorporate new maturity indicators and data bases in a user-friendly way; (5) Develop an algorithm which combines the volume change and viscosities of the compositional maturation model to predict the chemistry of the hydrocarbons that will be expelled from the kerogen to the secondary migration pathways; (6) Develop an algorithm that predicts the flow of hydrocarbons along secondary migration pathways, accounts for mixing of miscible hydrocarbon components along the pathway, and calculates the phase fractionation that will occur as the hydrocarbons move upward down the geothermal and fluid pressure gradients in the basin; and (7) Integrate the above components into a functional model implemented on a PC or low cost workstation.
Date: February 13, 2003
Creator: Blanco, Mario; Cathles, Lawrence; Manhardt, Paul; Meulbroek, Peter & Tang, Yongchun
Partner: UNT Libraries Government Documents Department

Strategic thinking in chemistry and materials

Description: Science and technology challenges facing the Chemistry and Materials program relate to the fundamental problem of addressing the critical needs to improve our understanding of how nuclear weapons function and age, while experiencing increased pressures to compensate for a decreasing technology base. Chemistry and materials expertise is an enabling capability embedded within every aspect of nuclear weapons design, testing, production, surveillance and dismantlement. Requirements to capture an enduring chemistry and materials technology base from throughout the integrated contractor complex have promoted a highly visible obligation on the weapons research and development program. The only successful response to this challenge must come from direct improvements in effectiveness and efficiency accomplished through improved understanding. Strategic thinking has generated the following three overarching focus areas for the chemistry and materials competency: As-built Materials Characterization and Performance; Materials Aging; and, Materials Synthesis and Processing.
Date: November 1995
Partner: UNT Libraries Government Documents Department

Separations chemistry of toxic metals

Description: Sequestering and removing toxic metal ions from their surroundings is an increasingly active area of research and is gaining importance in light of current environmental contamination problems both within the DOE complex and externally. One method of separating metal ions is to complex them to a molecule (a ligand or chelator) which exhibits specific binding affinity for a toxic metal, even in the presence of other more benign metals. This approach makes use of the sometimes subtle differences between toxic and non-toxic metals resulting from variations in size, charge and shape. For example, toxic metals such as chromium, arsenic, and technetium exist in the environment as oxyanions, negatively charged species with a characteristic tetrahedral shape. Other toxic metals such as actinides and heavy metals are positively charged spheres with specific affinities for particular donor atoms such as oxygen (for actinides) and nitrogen (for heavy metals). In most cases the toxic metals are found in the presence of much larger quantities of less toxic metals such as sodium, calcium and iron. The selectivity of the chelators is critical to the goal of removing the toxic metals from their less toxic counterparts. The approach was to build a ligand framework that complements the unique characteristics of the toxic metal (size, charge and shape) while minimizing interactions with non-toxic metals. The authors have designed ligands exhibiting specificity for the target metals; they have synthesized, characterized and tested these ligands; and they have shown that they exhibit the proposed selectivity and cooperative binding effects.
Date: April 1, 1996
Creator: Smith, P.; Barr, M. & Barrans, R.
Partner: UNT Libraries Government Documents Department

Fundamental UNEX Chemistry

Description: This presentation was given at the DOE Office of Science-Environmental Management Science Program (EMSP) High-Level Waste Workshop held on January 19-20, 2005 at the Savannah River Site.
Date: January 20, 2005
Creator: Herbst, R.S.; Peterman, D.R.; Luther, T.A.; Garn, T.G.; Babain, V.A.; Smirnov, I.V. et al.
Partner: UNT Libraries Government Documents Department

Reaction chemistry of cerium

Description: It is truly ironic that a synthetic organic chemist likely has far greater knowledge of the reaction chemistry of cerium(IV) than an inorganic colleague. Cerium(IV) reagents have long since been employed as oxidants in effecting a wide variety of organic transformations. Conversely, prior to the late 1980s, the number of well characterized cerium(IV) complexes did not extend past a handful of known species. Though in many other areas, interest in the molecular chemistry of the 4f-elements has undergone an explosive growth over the last twenty years, the chemistry of cerium(IV) has for the most part been overlooked. This report describes reactions of cerium complexes and structure.
Date: January 1, 1997
Partner: UNT Libraries Government Documents Department