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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

ON THE CHEMISTRY OF HYDRIDES OF N ATOMS AND O{sup +} IONS

Previous work by various authors has suggested that the detection by Herschel /HIFI of nitrogen hydrides along the low-density lines of sight toward G10.6-0.4 (W31C) cannot be accounted for by gas-phase chemical models. In this paper we investigate the role of surface reactions on dust grains in diffuse regions, and we find that formation of the hydrides by surface reactions on dust grains with efficiency comparable to that for H{sub 2} formation reconciles models with observations of nitrogen hydrides. However, similar surface reactions do not contribute significantly to the hydrides of O{sup +} ions detected by Herschel /HIFI that are present along many sight lines in the Galaxy. The O{sup +} hydrides can be accounted for by conventional gas-phase chemistry either in diffuse clouds of very low density with normal cosmic-ray fluxes or in somewhat denser diffuse clouds with high cosmic-ray fluxes. Hydride chemistry in dense dark clouds appears to be dominated by gas-phase ion–molecule reactions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Revealing the role of nitrogen on hydride nucleation and stability in pure niobium using first-principles calculations

Niobium provides the basis for all superconducting radio frequency (SRF) cavities in use, however, hydrogen is readily absorbed by niobium during cavity fabrication and subsequent niobium hydride precipitation when cooled to cryogenic temperatures degrades its superconducting properties. In the last few years the addition of dopant elements such as nitrogen has been experimentally shown to significantly improve the quality factor of niobium SRF cavities. One of the contributors to Q degradation can be presence of hydrides; however, the underlying mechanisms associated with the kinetics of hydrogen and the thermodynamic stability of hydride precipitates in the presence of dopants are not well known. Using first principles calculations, the effects of nitrogen on the energetic preference for hydrogen to occupy interstitial sites and hydride stability are examined. In particular, the presence of nitrogen significantly increased the energy barrier for hydrogen diffusion from one tetrahedral site to another interstitial site. Furthermore, the beta niobium hydride precipitate became energetically unstable upon addition of nitrogen in the niobium matrix. Through electronic density of states and valence charge transfer calculations, nitrogen showed a strong tendency to accumulate charge around itself, thereby decreasing the strength of covalent bonds between niobium and hydrogen atoms leading to a very unstable state for hydrogen and hydrides. These calculations show that the presence of nitrogen during processing plays a critical role in controlling hydride precipitation and subsequent SRF properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Thermodynamic properties and enhancement of diamagnetism in nitrogen doped lutetium hydride synthesized at high pressure

Nitrogen doped lutetium hydride has drawn global attention in the pursuit of room-temperature superconductivity near ambient pressure and temperature. However, variable synthesis techniques and uncertainty surrounding nitrogen concentration have contributed to extensive debate within the scientific community about this material and its properties. We used a solid-state approach to synthesize nitrogen doped lutetium hydride at high pressure and temperature (HPT) and analyzed the residual starting materials to determine its nitrogen content. High temperature oxide melt solution calorimetry determined the formation enthalpy of LuH 1.96 N 0.02 (LHN) from LuH 2 and LuN to be −28.4 ± 11.4 kJ/mol. Magnetic measurements indicated diamagnetism which increased with nitrogen content. Ambient pressure conductivity measurements observed metallic behavior from 5 to 350 K, and the constant and parabolic magnetoresistance changed with increasing temperature. High pressure conductivity measurements revealed that LHN does not exhibit superconductivity up to 26.6 GPa. We compressed LHN in a diamond anvil cell to 13.7 GPa and measured the Raman signal at each step, with no evidence of any phase transition. Despite the absence of superconductivity, a color change from blue to purple to red was observed with increasing pressure. Thus, our findings confirm the thermodynamic stability of LHN, do not support superconductivity, and provide insights into the origins of its diamagnetism.

Science & Technology - Other Topics↗
DOE OSTI2015

THE C({sup 3}P) + NH{sub 3} REACTION IN INTERSTELLAR CHEMISTRY. I. INVESTIGATION OF THE PRODUCT FORMATION CHANNELS

The product formation channels of ground state carbon atoms, C({sup 3}P), reacting with ammonia, NH{sub 3}, have been investigated using two complementary experiments and electronic structure calculations. Reaction products are detected in a gas flow tube experiment (330 K, 4 Torr) using tunable vacuum-ultraviolet (VUV) photoionization coupled with time of flight mass spectrometry. Temporal profiles of the species formed and photoionization spectra are used to identify primary products of the C + NH{sub 3} reaction. In addition, H-atom formation is monitored by VUV laser induced fluorescence (LIF) from room temperature to 50 K in a supersonic gas flow generated by the Laval nozzle technique. Electronic structure calculations are performed to derive intermediates, transition states, and complexes formed along the reaction coordinate. The combination of photoionization and LIF experiments supported by theoretical calculations indicate that in the temperature and pressure range investigated, the H + H{sub 2}CN production channel represents 100% of the product yield for this reaction. Kinetics measurements of the title reaction down to 50 K and the effect of the new rate constants on interstellar nitrogen hydride abundances using a model of dense interstellar clouds are reported in Paper II.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

THE C({sup 3}P) + NH{sub 3} REACTION IN INTERSTELLAR CHEMISTRY. II. LOW TEMPERATURE RATE CONSTANTS AND MODELING OF NH, NH{sub 2}, AND NH{sub 3} ABUNDANCES IN DENSE INTERSTELLAR CLOUDS

A continuous supersonic flow reactor has been used to measure rate constants for the C({sup 3}P) + NH{sub 3} reaction over the temperature range 50–296 K. C({sup 3}P) atoms were created by the pulsed laser photolysis of CBr{sub 4}. The kinetics of the title reaction were followed directly by vacuum ultra-violet laser induced fluorescence of C({sup 3}P) loss and through H({sup 2}S) formation. The experiments show unambiguously that the reaction is rapid at 296 K, becoming faster at lower temperatures, reaching a value of (1.8 ± 0.2) × 10{sup −10} cm{sup 3} molecule{sup −1} s{sup −1} at 50 K. As this reaction is not currently included in astrochemical networks, its influence on interstellar nitrogen hydride abundances is tested through a dense cloud model including gas–grain interactions. In particular, the effect of the ortho-to-para ratio of H{sub 2}, which plays a crucial role in interstellar NH{sub 3} synthesis, is examined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

ORTHO-PARA SELECTION RULES IN THE GAS-PHASE CHEMISTRY OF INTERSTELLAR AMMONIA

The ortho-para chemistry of ammonia in the cold interstellar medium is investigated using a gas-phase chemical network. Branching ratios for the primary reaction chain involved in the formation and destruction of ortho- and para-NH{sub 3} were derived using angular momentum rules based on the conservation of the nuclear spin. We show that the 'anomalous' ortho-to-para ratio of ammonia ({approx}0.7) observed in various interstellar regions is in fact consistent with nuclear spin selection rules in a para-enriched H{sub 2} gas. This ratio is found to be independent of temperature in the range 5-30 K. We also predict an ortho-to-para ratio of {approx}2.3 for NH{sub 2}. We conclude that a low ortho-to-para ratio of H{sub 2} naturally drives the ortho-to-para ratios of nitrogen hydrides below the statistical values.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1992

Low thrust chemical rocket technology

An on-going technology program to improve the performance of low thrust chemical rockets for spacecraft on-board propulsion applications is reviewed. Improved performance and lifetime is sought by the development of new predictive tools to understand the combustion and flow physics, introduction of high temperature materials and improved component designs to optimize performance, and use of higher performance propellants. Improved predictive technology is sought through the comparison of both local and global predictions with experimental data. Predictions are based on both the RPLUS Navier-Stokes code with finite rate kinetics and the JANNAF methodology. Data were obtained with laser-based diagnostics along with global performance measurements. Results indicate that the modeling of the injector and the combustion process needs improvement in these codes and flow visualization with a technique such as 2-D laser induced fluorescence (LIF) would aid in resolving issues of flow symmetry and shear layer combustion processes. High temperature material fabrication processes are under development and small rockets are being designed, fabricated, and tested using these new materials. Rhenium coated with iridium for oxidation protection was produced by the Chemical Vapor Deposition (CVD) process and enabled an 800 K increase in rocket operating temperature. Performance gains with this material in rockets using Earth storable propellants (nitrogen tetroxide and monomethylhydrazine or hydrazine) were obtained through component redesign to eliminate fuel film cooling and its associated combustion inefficiency while managing head end thermal soakback. Material interdiffusion and oxidation characteristics indicated that the requisite lifetimes of tens of hours were available for thruster applications. Rockets were designed, fabricated, and tested with thrusts of 22, 62, 440 and 550 N. Performance improvements of 10 to 20 seconds specific impulse were demonstrated. Higher performance propellants were evaluated: Space storable propellants, including liquid oxygen (LOX) as the oxidizer with nitrogen hydrides or hydrocarbon as fuels. Specifically, a LOX/hydrazine engine was designed, fabricated, and shown to have a 95 pct theoretical c-star which translates into a projected vacuum specific impulse of 345 seconds at an area ratio of 204:1. Further performance improvment can be obtained by the use of LOX/hydrogen propellants, especially for manned spacecraft applications, and specific designs must be developed and advanced through flight qualification.

Schneider, Steven J.↗
DOE OSTI2024

Electronic structure of nitrogen-doped lutetium hydrides

First-principles density functional theory (DFT) calculations of supercell structures based on N-doped Fm $\bar3$m LuH 3 reveal configurations of Fm $\bar3$m Lu 8 H 23–x N that exhibit novel electronic properties such as flat bands, sharply peaked densities of states (van Hove singularities, vHs), and intersecting Dirac cones near the Fermi energy (E F ). These electronic properties are present when N substitutes H in the octahedral interstices of Fm $\bar3$ m LuH 3 . These structures also exhibit an interconnected metallic hydrogen network, a common feature of high-T c hydride superconductors. Electronic property systematics gives an estimate of T c for one structure that is well above the critical temperatures predicted for structures considered previously. DFT + U has an especially strong effect on one of the structures considered, enhancing the vHs and flat bands near E F . Finally, these results provide a basis for understanding the electronic properties observed for nitrogen-doped lutetium hydride.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Quantum stabilization and flat hydrogen-based bands of nitrogen-doped lutetium hydride

We explore the electronic and structural properties of Lu-H-N structures with specific N,H ordering due to their remarkably narrow hydrogen-based bands at the Fermi level. Although exhibits a classical instability persisting up to 17 GPa, it is anharmonically stable near ambient pressure when accounting for quantum nuclear effects. The presence of flat bands near is understood to arise from destructive quantum interference between and surrounding orbitals, with certain types of defects leaving the flat bands unaffected. The results suggest that if this system is superconducting, there is an optimal pressure near ambient where the superconducting is maximized by anharmonically stabilized low-frequency and nonadiabatically coupled high-frequency hydrogen modes. Despite the metastability of this structure, its dynamical stability when modeled beyond a classical harmonic approach suggests the narrow bands near do not cause structural distortions in certain Lu-H-N stoichiometries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Modeling of the reburning process using sewage sludge-derived syngas

Highlights: Black-Right-Pointing-Pointer Gasification provides an attractive method for sewage sludges treatment. Black-Right-Pointing-Pointer Gasification generates a fuel gas (syngas) which can be used as a reburning fuel. Black-Right-Pointing-Pointer Reburning potential of sewage sludge gasification gases was defined. Black-Right-Pointing-Pointer Numerical simulation of co-combustion of syngases in coal fired boiler has been done. Black-Right-Pointing-Pointer Calculation shows that analysed syngases can provide higher than 80% reduction of NO{sub x}. - Abstract: Gasification of sewage sludge can provide clean and effective reburning fuel for combustion applications. The motivation of this work was to define the reburning potential of the sewage sludge gasification gas (syngas). A numerical simulation of the co-combustion process of syngas in a hard coal-fired boiler was done. All calculations were performed using the Chemkin programme and a plug-flow reactor model was used. The calculations were modelled using the GRI-Mech 2.11 mechanism. The highest conversions for nitric oxide (NO) were obtained at temperatures of approximately 1000-1200 K. The combustion of hard coal with sewage sludge-derived syngas reduces NO emissions. The highest reduction efficiency (>90%) was achieved when the molar flow ratio of the syngas was 15%. Calculations show that the analysed syngas can provide better results than advanced reburning (connected with ammonia injection), which is more complicated process.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2011

Material and energy recovery in integrated waste management systems: An innovative approach for the characterization of the gaseous emissions from residual MSW bio-drying

In the sector of residual municipal solid waste management an increasing attention is put towards the role of biological treatments like bio-drying and bio-stabilization in order to decrease the need of landfilling volumes. The literature shows a lack of information concerning the emission factor of pollutants released from these processes. The available data are generally spot characterizations of concentration and air flow-rate that are used together in order to assess the emission factors. This approach caused significant differences among the available data as the release of pollutants is not steady. This paper belongs to a group of six papers concerning a research on material and energy recovery in integrated waste management systems, developed by a network of five universities. The contribution of the University of Trento, focuses on the bio-drying process with the following targets: (a) developing an innovative low cost method of sampling/measurement able to take into account the dynamics of release of pollutants; (b) checking the efficiency of a bio-filter; (c) verifying the variability of generation of some pollutants; (d) generating emission factors. The research was developed using a bio-drying pilot plant. As a treatment of the process air, the bio-reactor was coupled with a bio-filter. The emissions were characterized using an original approach based on the adoption of two measurement chambers suitable for hosting passive samplers. The passive samplers allowed the characterization of VOCs, N{sub 2}O, NH{sub 3} and H{sub 2}S. A bio-chemical model, useful for energy and mass balances, supported the interpretation of the presented bio-drying run.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2010

Investigation of the stability of Co-doped apatite ionic conductors in NH{sub 3}

Hydrogen powered solid oxide fuel cells (SOFCs) are of enormous interest as devices for the efficient and clean production of electrical energy. However, a number of problems linked to hydrogen production, storage and transportation are slowing down the larger scale use of SOFCs. Identifying alternative fuel sources to act as intermediate during the transition to the full use of hydrogen is, therefore, of importance. One excellent alternative is ammonia, which is produced on a large scale, is relatively cheap and has the infrastructure for storage and transportation already in place. However, considering that SOFCs operate at temperatures higher than 500 {sup o}C, a potential problem is the interaction of gaseous ammonia with the materials in the cathode, anode and solid electrolyte. In this paper, we extend earlier work on high temperature reactions of apatite electrolytes with NH{sub 3} to the transition metal (Co) doped systems, La{sub 9.67}Si{sub 5}CoO{sub 26} and La{sub 10}(Si/Ge){sub 5}CoO{sub 26.5}. A combination of PXRD, TGA and XAFS spectroscopy data showed a better structural stability for the silicate systems. Apatite silicates and germanates not containing transition metals tend to substitute nitride anions for their interstitial oxide anions, when reacted with NH{sub 3} at high temperature and, consequentially, lower the interstitial oxide content. In La{sub 9.67}Si{sub 5}CoO{sub 26} and La{sub 10}(Si/Ge){sub 5}CoO{sub 26.5} reduction of Co occurs as a competing process, favouring lower levels of nitride-oxide substitution. -- Graphical Abstract: In reactions between the apatites La{sub 9.67}Si{sub 5}CoO{sub 26} and La{sub 10}(Si/Ge){sub 5}CoO{sub 26.5} and NH{sub 3} (g) at temperatures T>500 {sup o}C, the partial substitution of the Si and Ge by Co seems to discourage O{sup 2-}/N{sup 3-} substitution in favour of the reduction of the metal. Display Omitted

36 MATERIALS SCIENCE↗
DOE OSTI2011

Supercritical water oxidation of landfill leachate

Highlights: > Thermal analysis of NH{sub 3} in supercritical water oxidation reaction. > Research on the catalytic reaction of landfill leachate by using response surface method. > Kinetic research of supercritical water oxidation of NH{sub 3} with and without MnO{sub 2} catalyst. - Abstract: In this paper, ammonia as an important ingredient in landfill leachate was mainly studied. Based on Peng-Robinson formulations and Gibbs free energy minimization method, the estimation of equilibrium composition and thermodynamic analysis for supercritical water oxidation of ammonia (SCWO) was made. As equilibrium is reached, ammonia could be totally oxidized in SCW. N{sub 2} is the main product, and the formation of NO{sub 2} and NO could be neglected. The investigation on SCWO of landfill leachate was conducted in a batch reactor at temperature of 380-500 deg. C, reaction time of 50-300 s and pressure of 25 MPa. The effect of reaction parameters such as oxidant equivalent ratio, reaction time and temperature were investigated. The results showed that COD and NH{sub 3} conversion improved as temperature, reaction time and oxygen excess increased. Compared to organics, NH{sub 3} is a refractory compound in supercritical water. The conversion of COD and NH{sub 3} were higher in the presence of MnO{sub 2} than that without catalyst. The interaction between reaction temperature and time was analyzed by using response surface method (RSM) and the results showed that its influence on the NH{sub 3} conversion was relatively insignificant in the case without catalyst. A global power-law rate expression was regressed from experimental data to estimate the reaction rate of NH{sub 3}. The activation energy with and without catalyst for NH{sub 3} oxidation were 107.07 {+-} 8.57 kJ/mol and 83.22 {+-} 15.62 kJ/mol, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

THE BOLOCAM GALACTIC PLANE SURVEY. VII. CHARACTERIZING THE PROPERTIES OF MASSIVE STAR-FORMING REGIONS

We present the results of a Green Bank Telescope survey of NH{sub 3}(1,1), (2,2), (3,3) lines toward 631 Bolocam Galactic Plane Survey (BGPS) sources at a range of Galactic longitudes in the inner Galaxy. We have detected the NH{sub 3}(1,1) line toward 72% of our targets (456), demonstrating that the high column density features identified in the BGPS and other continuum surveys accurately predict the presence of dense gas. We have determined kinematic distances and resolved the distance ambiguity for all BGPS sources detected in NH{sub 3}. The BGPS sources trace the locations of the Scutum and Sagittarius spiral arms, with the number of sources. We measure the physical properties of each source and find that depending on the distance, BGPS sources are primarily clumps, with some cores and clouds. We have examined the physical properties as a function of Galactocentric distance, and find a mean gas kinetic temperature of 15.6 K, and that the NH{sub 3} column density and abundance decrease by nearly an order of magnitude. Comparing sources at similar distances demonstrates that the physical properties are indistinguishable, which suggests a similarity in clump structure across the Galactic disk. We have also compared the BGPS sources to criteria for efficient star formation presented independently by Heiderman et al. and Lada et al., and for massive star formation presented by Kauffmann et al. Forty-eight percent of our sample should be forming stars (including massive stars) with high efficiency, and 87% contain subregions that should be efficiently forming stars. Indeed, we find that 67% of the sample exhibit signs of star formation activity based on an association with a mid-infrared source.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

EXPANDED VERY LARGE ARRAY OBSERVATIONS OF THE BARNARD 5 STAR-FORMING CORE: EMBEDDED FILAMENTS REVEALED

We present {approx}6.'5 x 8' Expanded Very Large Array (EVLA) mosaic observations of the NH{sub 3} (1,1) emission in the Barnard 5 region in Perseus, with an angular resolution of 6''. This map covers the coherent region, where the dense gas presents subsonic non-thermal motions (as seen from single dish observations with the Green Bank Telescope, GBT). The combined EVLA and GBT observations reveal, for the first time, a striking filamentary structure (20'' wide or 5000 AU at the distance of Perseus) in this low-mass star-forming region. The integrated intensity profile of this structure is consistent with models of an isothermal filament in hydrostatic equilibrium. The observed separation between the B5-IRS1 young stellar object (YSO), in the central region of the core, and the northern starless condensation matches the Jeans length of the dense gas. This suggests that the dense gas in the coherent region is fragmenting. The observed region displays a narrow velocity dispersion, where most of the gas shows evidence for subsonic turbulence and where little spatial variations are present. It is only close to the YSO where an increase in the velocity dispersion is found, but still displaying subsonic non-thermal motions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

[{sup 13}N] Ammonia Cardiac Program At West Virginia University Health Sciences

Due to the shortage of the more traditional cardiac imagining isotopes, specifically, Technicium-99, the Cardiologists at WVU have had to look to alternative imagining techniques such as PET. This has led to a dramatic increase in the use of [{sup 13}N] Ammonia PET scans at the Health Sciences Center. The patient load has gone from one to two patients one day a week to typically two to three patients, two days a week, with occasional add-on in-house patients; each patient typically requiring two target irradiations. In this paper, we will discuss the process that is being used to meet this increased demand from the production of the isotope through the final result.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

Preparation of Ag Schottky contacts on n-type GaN bulk crystals grown in nitrogen rich atmosphere by the hydride vapor phase epitaxy technique

Electrical properties of Schottky contacts on n-type GaN grown in nitrogen rich atmosphere with different N/Ga ratios by hydride vapor phase epitaxy were investigated. We show that tunneling of electrons from the conduction band of GaN to the metal is dominant in our samples. The quality of Schottky contacts does not only depend on surface preparation but also on the growth conditions of the crystals. Schottky contacts on these crystals show an increasing deterioration when higher N/Ga growth ratios are used. We correlate our results with the presence of negatively charged gallium vacancies in the samples. These charges compensate the positively charged donors and lead to a significant increase in series resistance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗