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Quantum mechanical study of molecules - prediction of ground, ionized, and excited states of unknown nitrogen fluoride molecule
We have investigated the physical characteristics of greenhouse gases (GHGs) to assess which properties are most important in determining the efficiency of a GHG. Chlorofluorcarbons (CFCs), hydrofluorocarbons (HFCs), perfluorocarbons (PFCs), nitrogen fluorides, and various other known atmospheric trace molecules have been included in this study. Compounds containing the halogens F or Cl have in common very polar X-F or X-Cl bonds, particularly the X-F bonds. It is shown that as more F atoms bond to the same central atom, the bond dipoles become larger as a result of the central atom becoming more positive. This leads to a linear increase in the total or integrated XF bond dipole derivatives for the molecule, which leads to a non-linear (quadratic) increase in infrared (IR) intensity. Moreover, virtually all of the X-F bond stretches occur in the atmospheric IR window as opposed to X-H stretches, which do not occur in the atmospheric window. It is concluded that molecules possessing several F atoms will always have a large radiative forcing parameter in the calculation of their global warming potential. Some of the implications for global warming and climate change are discussed.
Production of the important 99m Tc medical isotope parent, molybdenum-99 ( 99 Mo), via the fissioning of high- and low-enriched uranium (HEU/LEU) targets followed by target dissolution in acid and solution-phase purification of 99 Mo is time-consuming, generates quantities of corrosive radioactive waste, and can result in the release of an array of radionuclides to the atmosphere. An alternative 99 Mo purification method has been devised that has the potential to alleviate many of these issues. Herein, we demonstrate the feasibility of a rapid Mo/Tc gas-phase separation from UO 2 . The results indicate that volatile [ 99 Mo]Mo can be captured downstream of the reacted solid mixture on a column bed (trap) of alumina; the majority of the captured [ 99 Mo]Mo can be subsequently eluted from the alumina trap with a few milliliters of water. >1.0 × 10 5 single pass decontamination of U and the collected [ 99 Mo]Mo product is demonstrated. This simple thermo-fluorination technique has the potential to provide a rapid methodology for routine 99 Mo production.
We report the results of experimentally investigated dependences of temporal, spectral and spatial characteristics of an inductive HF-laser generation on the pump conditions. Gas mixtures H{sub 2} – F{sub 2}(NF{sub 3} or SF6{sub 6}) and He(Ne) – H{sub 2} – F{sub 2}(NF{sub 3} or SF{sub 6}) were used as active media. The FWHM pulse duration reached 0.42 μs. This value corresponded to a pulsed power of 45 kW. For the first time, the emission spectrum of an inductive HF laser was investigated, which consisted of seven groups of bands with centres around the wavelengths of 2732, 2736, 2739, 2835, 2837, 2893 and 2913 nm. The cross section profile of the laser beam was a ring with a diameter of about 20 mm and width of about 5 mm. Parameters of laser operation in the repetitively pulsed regime were sufficiently stable. The amplitude instability of light pulses was no greater than 5% – 6%. (lasers)
The effects of bed rest and fluoride supplementation on zinc, copper, and nitrogen balances and Zn and Cu serum levels were measured in 15 healthy males. Subjects aged 19-54 y remained on a metabolic research ward for 10 wk. During weeks 1-5, subjects were ambulatory. During wks 6-10 they remained in continuous bed rest. During weeks 3-10 nine subjects received 10 or 20 mg F/d as sodium fluoride. Daily urine and weekly fecal composites were made and biweekly fasting blood samples were taken. Dietary intakes were 1.40 +/- 0.17 mg Cu/d (22.0 +/- 2.7 mumol Cu/d), 10.82 +/- 0.49 mg Zn/d (165.6 +/- 7.6 mumol Zn/d), and 14.27 +/- 0.23 g N/d (1019 +/- 16 mmol N/d). Bed rest increased urinary Zn and N excretions and fecal Zn excretions and decreased Zn balance (p less than 0.05) whereas Cu balance was unchanged. During bed rest, F supplementation increased Zn and N balances compared with untreated control subjects (p less than 0.05). These results are compatible with bone and muscle atrophy during bed rest and increased bone formation with F supplementation.
The generation parameters are investigated in a runaway electron preionized diffuse discharge (REP DD). Laser generation is produced in different spectral bands from the IR to VUV range. New modes of the nitrogen laser operation are obtained. Ultimate efficiencies of N{sub 2}- and nonchain HF(DF)-lasers are achieved. A possibility of increasing the pulse durations of XeF-, KrF-, ArF- and VUV F{sub 2}- lasers (157 nm) in an oscillating REP DD is shown. The efficiencies of VUV- and UV-generation comparable with that of a laser pumped by a self-sustained volume discharge with preionization are gained.
A discussion of the current methods used to design the Saturn type booster shell structures is presented covering bending and axial compression, with and without internal pressure. Problem areas encountered in the application of available shell stability data to these designs are delineated; as well as, suggested areas of future research for shell configurations anticipated in advanced designs.
The effect of small additions of fluoride on the corrosion of 2S-0 aluminum and 347 stainless steel by fuming nitric acid at 170 degrees F has been evaluated quantitatively by the determination of the weight loss of metal specimens immersed in the acid. The ratio of metal surface area to volume of acid was approximately 7.5 inch (superscript)-1 in all cases. It was found that for acids containing no fluorides the weight loss of aluminum was approximately 1/5 that of stainless steel. Addition of 1 percent fluoride ion to the acid reduced the weight loss of both metals to practically zero even after 26 days of exposure to the acid at 170 degrees F. The minimum quantity of fluoride ion required to inhibit corrosion was found to be approximately 0.25 and 0.5 percent for aluminum and stainless steel, respectively, in white fuming nitric acid and 0.5 and 1 percent in red fuming nitric acid (18 percent nitrogen dioxide). These fluoride percentages were based on the total weight of acid. Provided the concentration of fluoride ion was sufficient to inhibit corrosion, the source of these ions was immaterial. Additional information concerning the effect of fluorides on corrosion was obtained by measuring the electrode potentials of the metals against a platinum reference electrode.
Nitrogen tetroxide and hydrogen fluoride propellant vapors effect on plant life on and near Kennedy Space Center
We report recent progress on the development of a new methodology based on the generation of volatile metal fluorides through the use of nitrogen trifluoride (NF3), and the separation and measurement of these metal fluorides by electron ionization mass spectrometry. Though unreactive under ambient conditions, NF3 reacts selectively at specified temperatures with various metal-containing species to form volatile metal fluorides. Utilizing these species-dependent traits, elements of a sample may be sequentially produced and thus separated on-line. Metals were reacted inside a thermogravimetric analyzer, the gas outlet of which was directly coupled to a quadrupole mass spectrometer with an electron impact ionization source via a molecular leak valve. We present results of this project including the electron ionization mass spectrum of gaseous tellurium hexafluoride.
Flibe Energy, Incorporated (FEI)'s conceptual Lithium Fluoride Thorium Reactor (LFTR) incorporates a chemical processing facility aimed at recovering uranium and other valuable volatile radionuclides while managing harmful radionuclides from the used fuel. The fuel utilized in this reactor is a combination of dilithium beryllium tetrafluoride (Li 2 BeF 4 or FLiBe) and uranium tetrafluoride (UF 4 ), (FLiBe/U). FEI's plan involves extracting the uranium and other valuable volatile fluoride-forming radionuclides using nitrogen trifluoride (NF 3 ). To facilitate laboratory-scale testing of uranium extraction using NF 3 and address the toxicity and physical hazards associated with beryllium and beryllium fluoride (BeF 2 ), we used a two-step process to prepare the simulated fuel salt. The first step entailed thermally decomposing ammonium beryllium tetrafluoride [(NH 4 ) 2 BeF 4 ] (ABeF) through a nominal 3-step process, combined with appropriate amounts of lithium fluoride (LiF) and UF 4 , resulting in the formation of beryllium fluoride (BeF 2 ). In the second step, the mixture was repeatedly melted and frozen at the melting point of FLiBe to prepare the eutectic FLiBe with dissolved UF 4 . Although the concept appears straightforward, the production of FLiBe/U involved various challenges. These challenges included transporting the gaseous decomposition products of ABeF, hydrogen fluoride (HF) and ammonia (NH 3 ), while preventing the formation of ammonium fluoride (NH 4 F). Additionally, it was necessary to control the reaction between the higher-than-anticipated water content in the commercial ABeF with NH 3 , HF, and the condensed NH 4 F, protect UF 4 from forming an unknown black compound, select suitable structural materials to mitigate fluoride corrosion, address the risks associated with beryllium toxicity through equipment design and operational protocols, and monitor process conditions. This article provides an account of the thermal decomposition chemistry observed in the commercial ABeF, describes the FLiBe/U production apparatus, describes the experiences and process refinements developed to prepare FLiBe/U, and presents our characterizations of prepared FLiBe/U.
Abstract: The molten salt cooled nuclear reactor is included as one of the Generation IV reactor types. One of the challenges with the implementation of this reactor is purifying and maintaining the purity of the various molten fluoride salts that will be used as coolants. The method used for Oak Ridge National Laboratory’s molten salt experimental test reactor was to treat the coolant with a mixture of H2 and HF at 600°C. In this article we evaluate thermal NF3 treatment for purifying molten fluoride salt coolant candidates based on NF3’s 1) past use to purify fluoride salts, 2) other industrial uses, 3) commercial availability, 4) operational, chemical, and health hazards, 5) environmental effects and environmental risk management methods, 6) corrosive properties, and 7) thermodynamic potential to eliminate impurities that could arise due to exposure to water and oxygen. Our evaluation indicates that nitrogen trifluoride is a viable and safer alternative to the previous method.
Here, the use of fluorination as a rapid separation technique for quantification of trace-mass, short-lived isotopes is illustrated. Single crystal 238 UO 2 was exposed to a 14 MeV neutron source to produce mixed fission and activation products. Selective removal of trace volatile fluorides from non-volatile ones produced two results of interest. A decrease in background produced better detection and quantification of select analytes across the gamma spectrum. Second, at the very low burnup condition described, the volatility behaviors of common isotopes were altered relative to their well-established behaviors in higher burnup metal and metal oxide fuels.
Ultrasonic pulse study of lithium fluoride
The activities of the Toxic Hazards Research Unit (THRU) for the period of June 1970 through May 1971 reviewed. Modification of the animal exposure facilities primarily for improved human safety but also for experimental integrity and continuity are discussed. Acute toxicity experiments were conducted on hydrogen fluoride (HF), hydrogen chloride (HCl), nitrogen dioxide (NO2), and hydrogen cyanide (HCN) both singly and in combination with carbon dioxide (CO). Additional acute toxicity experiments were conducted on oxygen difluoride (OF2) and chlorine pentafluoride (ClF5). Subacute toxicity studies were conducted on methylisobutylketone and dichloromethane (methylene dichloride). The interim results of further chronic toxicity experiments on monomethylhydrazine (MMH) are also described.
Toxic gases evolved from the thermal oxidative degradation of synthetic or natural polymers in small laboratory chambers or in large scale fire tests are measured by several different analytical methods. Gas detector tubes are used for fast on-site detection of suspect toxic gases. The infrared spectroscopic method is an excellent qualitative and quantitative analysis for some toxic gases. Permanent gases such as carbon monoxide, carbon dioxide, methane and ethylene, can be quantitatively determined by gas chromatography. Highly toxic and corrosive gases such as nitrogen oxides, hydrogen cyanide, hydrogen fluoride, hydrogen chloride and sulfur dioxide should be passed into a scrubbing solution for subsequent analysis by either specific ion electrodes or spectrophotometric methods. Low-concentration toxic organic vapors can be concentrated in a cold trap and then analyzed by gas chromatography and mass spectrometry. The limitations of different methods are discussed.
The metallurgical soundness of the all-metal screenable thick film electrode system is established for silver and copper electrodes. Silver fluoride was identified as a successful etchant material and is found most effective in the liquid phase (435-460 C). Best results were achieved with the eutectic alloys of dopants and semiconductors. The air-fired silver inks were strongly adherent, rugged, and solderable, whereas the hydrogen-fired silver inks had very poor adhesion. A two-step firing process was devised in which copper inks containing silver fluoride were activated in a nitrogen atmosphere, with sintering done at the same or higher temperatures in hydrogen. Good solar cells were made using the copper paste back contacts demonstrating that the electrodes are not the limiting factors in efficiency.
HALOE is an optical remote sensor that measures extinction of solar radiation caused by the earth's atmosphere in eight channels, ranging in wavelength from 2.5 to 10.1 microns. These measurements, which occur twice each satellite orbit during solar occultation, are inverted to yield vertical distributions of middle atmosphere ozone (O3), water vapor, nitrogen dioxide, nitric oxide, hydrogen fluoride, hydrogen chloride, and methane. A channel located in the 2.7 region is used to infer the tangent point pressure by measuring carbon dioxide absorption. The HALOE instrument consists of a two-axis gimbal system, telescope, spectral discrimination optics and a 12-bit data system. The gimbal system tracks the solar radiometric centroid in the azimuthal plane and tracks the solar limb in the elevation plane, placing the instrument's instantaneous field-of-view 4 arcmin down from the solar top edge. The instrument gathers data for tangent altitudes ranging from 150 km to the earth's horizon. Prior to an orbital sunset and after an orbital sunrise, HALOE automatically performs calibration sequences to enhance data interpretation. The instrument is presently being tested at the NASA Langley Research Center in preparation for launch on the Upper Atmosphere Research Satellite near the end of this decade. This paper describes the instrumenmt design, operation, and functional performance.