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At least 883 records · Page 49

All sources NASA NTRS DOE OSTI

DOE OSTI2026

Coordination-Induced Weakening of N–H Bonds Driven by Bimetallic Cooperativity in Zr/Co Compounds

The bond dissociation free energy (BDFE) of the element-hydrogen bonds of protic substrates have been found to decrease upon metal coordination. Herein, an early/late heterobimetallic complex is used to examine the impact on the BDFE N−H when the substrate binding site and the redox-active site are two different metals that are spatially separated. A tris- (phosphinoamide) framework is used to link a d 0 ZrIV center with an accessible substrate binding site to a coordinatively saturated redox-active Co center, which serves as an appended electron reservoir. A series of aniline, amido, and imido Zr/Co model compounds were synthesized starting from the Zr IV /Co −I aniline adduct PhH 2 N−Zr(MesNP i Pr 2 ) 3 CoCN t Bu (2). 2,4,6-tristert- butylphenoxyl radical ( t Bu 3 ArO • ) was used to abstract one or two H atoms and produce the amido and imido complexes PhHNZr( MesNP i Pr 2 ) 3 CoCN t Bu (3) and PhN≡Zr(MesNP i Pr 2 ) 3 CoCNtBu (4), respectively. Using open-circuit potential measurements, the BDFE N−H within 2 and 3 were determined to be 37 kcal/mol (2) and 55 kcal/mol (3). Cyclic voltammetry measurements were conducted to determine the Co I/0 and Co 0/−I redox potentials. The pK a s were then estimated using the Bordwell equation to provide further insight into the thermochemical aspects of the observed proton coupled electron transfer (PCET) reactions.

Bond dissociation free energy↗

NASA NTRS1982

A survey of interstellar neutral potassium. I - Abundances and physical conditions in clouds toward 188 early-type stars

Observations of interstellar absorption in the resonance doublet 7664, 7698 A of neutral potassium toward 188 early-type stars at a spectral resolution of 8 km/s are reported. The 7664 A line is successfully separated from nearly coincident telluric O2 absorption for all but a few of the 165 stars for which K I absorption is detected, making possible an abundance analysis by the doublet ratio method. The relationships between the potassium abundances and other atomic abundances, the abundance of molecular hydrogen, and interstellar reddening are investigated.

Chaffee, F. H., Jr.↗

NASA NTRS2000

Interaction of the Local Interstellar Medium with the Heliosphere: Role of the Interior and Exterior Magnetic Fields

A complete model of the global interaction between the solar wind and the local interstellar medium must take account of interstellar neutral atoms, interstellar ionized gas, solar and galactic magnetic fields, galactic and anomalous cosmic rays. For now, however, in view of the many uncertainties about conditions in the interstellar medium, etc., all models must be regarded as highly idealized and incomplete. In the present review I concentrate on the role of magnetic fields of solar and interstellar origin. The former, the interior field, has negligible influence on the unshocked solar wind; the immediate post-shock solar wind is probably low-beta, so that the interior magnetic field is still unimportant, but this situation changes as the plasma flows through the heliosheath, and a ridge of strong magnetic field may form to separate materials of polar and equatorial origin. The exterior (interstellar) field is likely to play an important role in determining the global morphology of the system outside the termination shock. If the exterior field is strong enough, it can compress the heliosphere (although exterior neutral and/or ionized hydrogen may play the dominant role). Even if the interstellar magnetic field does not provide the dominant pressure, its orientation can substantially affect the configuration of the heliosphere, especially the location and orientation of the heliospheric discontinuities. The configurations can be quite different for the situations in which the field and flow are (a) aligned or (b) transverse. Obliquity of the field produces asymmetry in the geometry of the system; in particular the noses of heliopause and interstellar bow shock are shifted away from the interstellar flow direction, and in opposite directions, due to the asymmetric draping of the magnetic field.

Barnes, Aaron↗

DOE OSTI2022

Iron based catalysts for production of carbon and hydrogen from decomposition of methane

The invention provides a calcined Fe x —Al y —O z based catalyst for the decomposition of hydrocarbons such as methane to produce hydrogen and carbon. The catalyst comprises iron oxide mixed with aluminum oxide and calcined at temperatures above 1100° C., where Fe x —Al y —O z is a chemical composition with x>0.1, y>0.1, z≥0 and 0 2 and carbon. In an embodiment, carbon is separated from the catalyst and the catalyst is reused for continuous methane decomposition to produce H 2 .

Siriwardane, Ranjani↗

DOE OSTI2022

Solvation Thermodynamics of Solutes in Water and Ionic Liquids Using the Multiscale Solvation-Layer Interface Condition Continuum Model

We report molecular assembly processes are generally driven by thermodynamic properties in solutions. Atomistic modeling can be very helpful in designing and understanding complex systems, except that bulk solvent is very inefficient to treat explicitly as discrete molecules. The SLIC/CDC multiscale model combines continuum solvent electrostatics based on the solvent layer interface condition (SLIC) with statistical thermodynamic models for hydrogen bonding and nonpolar modes: cavity formation, dispersion interactions, combinatorial mixing (CDC). The SLIC/CDC model predicts Gibbs energies of solvation for a database of 500 solutes in water with average accuracy better than 1 kcal/mol both for experimental measurements and for explicit-solvent molecular dynamics simulations. The separate SLIC/CDC energy mode values agree quantitatively with those computed from explicit-solvent molecular dynamics. The SLIC/SASA multiscale model combines the SLIC continuum electrostatic model with the solvent accessible surface area (SASA) nonpolar energy mode. The SLIC/SASA model predicts Gibbs energies of solvation with better than 1.4 kcal/mol average accuracy in aqueous systems and better than 1.6 kcal/mol average accuracy in ionic liquids. Both models predict solvation entropies, and are the first implicit-solvation models capable of predicting solvation heat capacities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Photodetachment photoelectron spectroscopy shows isomer-specific proton-coupled electron transfer reactions in phenolic nitrate complexes

The oxidation of phenolic compounds is one of the most important reactions prevalent in various biological processes, often explicitly coupled with proton transfers (PTs). Quantitative descriptions and molecular-level understanding of these proton-coupled electron transfer (PCET) reactions have been challenging. This work reports a direct observation of PCET in photodetachment (PD) photoelectron spectroscopy (PES) of hydrogen-bonded phenolic (ArOH) nitrate (NO 3 - ) complexes, in which a much slower rising edge provides a spectroscopic signature to evidence PCET. Electronic structure calculations unveil the PCET processes to be isomer-specific, occurred only in those with their HOMOs localized on ArOH, leading to charge-separated transient states ArOH •+ ·NO 3 - triggered by ionizing phenols while simultaneously promoting PT from ArOH •+ to NO 3 - . Importantly, this study showcases that gas-phase PD-PES is a generic means enabling to identify PCET reactions with explicit structural and binding information.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1972

Space tug propulsion system failure mode, effects and criticality analysis

For purposes of the study, the propulsion system was considered as consisting of the following: (1) main engine system, (2) auxiliary propulsion system, (3) pneumatic system, (4) hydrogen feed, fill, drain and vent system, (5) oxygen feed, fill, drain and vent system, and (6) helium reentry purge system. Each component was critically examined to identify possible failure modes and the subsequent effect on mission success. Each space tug mission consists of three phases: launch to separation from shuttle, separation to redocking, and redocking to landing. The analysis considered the results of failure of a component during each phase of the mission. After the failure modes of each component were tabulated, those components whose failure would result in possible or certain loss of mission or inability to return the Tug to ground were identified as critical components and a criticality number determined for each. The criticality number of a component denotes the number of mission failures in one million missions due to the loss of that component. A total of 68 components were identified as critical with criticality numbers ranging from 1 to 2990.

Boyd, J. W.↗

NASA NTRS1977

Determination of overcharge protection

Nylon separator degradation was examined as a function of temperature. Electrochemically active uncharged excess negative (overcharge protection)was measured by charging a cell venting it until it became fully charged, and continuing to overcharge the vent gas. The gas was analyzed as a function of time. The amount of hydrogen evolved was examined, and the cell voltage was observed as the oxygen and/or hydrogen evolved from the cell.

Scott, W. R.↗

NASA NTRS1978

Silver hydrogen batteries

The feasibility of silver hydrogen batteries was investigated. Cell configurations and cell cycling were discussed. Energy density was found to be 65 to 100 watt hours per kilogram. Electrolyte management was considered critical to the cell's performance. Factors of electrolyte management which were particularly important were: (1) the nature of the separator system, and (2) the amount of electrolyte.

Holleck, G.↗

NASA NTRS1977

Handbook on Hypergolic Propellant Discharges and Disposal

The efficiency of all treatment methods formerly or currently used in treating chemical wastes is assessed with emphasis on the disposal of hypergolic propellants. Maximum focus is on the space shuttle propellants MMH and N2O4. Except for hydrogen peroxide oxidizers, all the propellants are nitrogen based and can be potentially reduced to valuable plant nutrients. In theory, all the propellants can be reduced to carbon, hydrogen, nitrogen, and oxygen, except of fuming nitric acid which contains a small amount of fluorine. Appendices cover: (1) a general design criteria for disposal ponds; (2) thermal aspects of reaction in dilute solution; (3) gas bubble growth, detachment, and rise (4) absorption scrubber fundamentals and descriptions; (5) separation of a propellant vapor from a helium stream by permeation; and (6) atmospheric emission limits.

Bowman, T. E.↗

NASA NTRS1985

Vacuum chamber pressure effects on thrust measurements of low Reynolds number nozzles

Tests were conducted to investigate the effect of vacuum facility pressure on the performance of small thruster nozzles. Thrust measurements of two converging-diverging nozzles with an area ratio of 140 and an orifice plate flowing unheated nitrogen and hydrogen were taken over a wide range of vacuum facility pressures and nozzle throat Reynolds numbers. In the Reynolds number range of 2200 to 12 000 there was no discernable viscous effect on thrust below an ambient to total pressure ratio of 1000. In nearly all cases, flow separation occurred at a pressure ratio of about 1000. This was the upper limit for obtaining an accurate thrust measurement for a conical nozzle with an area ratio of 140.

Sovey, J. S.↗

NASA NTRS1985

Vacuum chamber pressure effects on thrust measurements

Tests were conducted to investigate the effect of vacuum facility pressure on the performance of small thruster nozzles. Thrust measurements of two converging-diverging nozzles with an area ratio of 140 and an orifice plate flowing unheated nitrogen and hydrogen were taken over a wide range of vacuum facility pressures and nozzle throat Reynolds numbers. In the Reynolds number range of 2200 to 12,000 there was no discernable viscous effect on thrust below an ambient to total pressure ratio of 1000. In nearly all cases, flow separation occurred at a pressure ratio of about 1000. This was the upper limit for obtaining an accurate thrust measurement for a conical nozzle with an area ratio of 140.

Sovey, J. S.↗

NASA NTRS1986

Vacuum chamber pressure effects on thrust measurements of low Reynolds number nozzles

Tests were conducted to investigate the effect of vacuum facility pressure on the performance of small thruster nozzles. Thrust measurements of two converging-diverging nozzles with an area ratio of 140 and an orifice plate flowing unheated nitrogen and hydrogen were taken over a wide range of vacuum facility pressures and nozzle throat Reynolds numbers. In the Reynolds number range of 2200 to 12,000 there was no discernable viscous effect on thrust below an ambient to total pressure ratio of 1000. In nearly all cases, flow separation occurred at a pressure ratio of about 1000. This was the upper limit for obtaining an accurate thrust measurement for a conical nozzle with an area ratio of 140.

Sovey, J. S.↗

NASA NTRS2010

Seal Analysis for the Ares-I Upper Stage Fuel Tank Manhole Cover

Techniques for studying the performance of Naflex pressure-assisted seals in the Ares-I Upper Stage liquid hydrogen tank manhole cover seal joint are explored. To assess the feasibility of using the identical seal design for the Upper Stage as was used for the Space Shuttle External Tank manhole covers, a preliminary seal deflection analysis using the ABAQUS commercial finite element software is employed. The ABAQUS analyses are performed using three-dimensional symmetric wedge finite element models. This analysis technique is validated by first modeling a heritage External Tank liquid hydrogen tank manhole cover joint and correlating the results to heritage test data. Once the technique is validated, the Upper Stage configuration is modeled. The Upper Stage analyses are performed at 1.4 times the expected pressure to comply with the Constellation Program factor of safety requirement on joint separation. Results from the analyses performed with the External Tank and Upper Stage models demonstrate the effects of several modeling assumptions on the seal deflection. The analyses for Upper Stage show that the integrity of the seal is successfully maintained.

Phillips, Dawn R.↗

NASA NTRS2014

Beneficiation of Stillwater Complex Rock for the Production of Lunar Simulants

The availability of pure, high calcium plagioclase would be a significant asset in any attempt to manufacture high-quality lunar simulants. A suitable plagioclase product can be obtained from materials obtained from the Stillwater Complex of Montana. The access, geology, petrology, and mineralogy of the relevant rocks and the mill tailings are described here. This study demonstrates successful plagioclase recovery from mill tailings produced by the Stillwater Mine Company. Hydrogen peroxide was used to remove carboxymethyl cellulose from the tailing. The characteristics of the plagioclase products are shown and locked grains are identified as a limit to achievable purity. Based on the experimental results, flowsheets were developed showing how these resources could be processed and made into 'separates' of (1) high calcium plagioclase and (2) orthopyroxene/clinopyroxene with the thought that they would be combined later to make simulant.

Rickman, D. L.↗

DOE OSTI2024

Is Pt dissolution a concern from the counter electrode in electrochemical oxygen evolution reaction?

The Pt metal and its oxides dissolution from the counter electrode (CE, in hydrogen evolution reaction (HER)) has been suspected to affect the non-noble metal catalysts toward oxygen evolution reaction (OER). However, little effort has been devoted to this concern, and this work aims to determine the effect. The influence of electrolytes (H 2 SO 4 and NaOH) and Pt CE (acid-treated and pristine) on the Pt dissolution and membrane separations (Nafion and PiperION) on preventing Pt species migration were evaluated. Here, the results indicate only 11.2 ppb Pt from the cathodic electrolyte with Nafion 211 and 5 M NaOH electrolyte is observed, and no Pt is found from all other samples with acid-treated Pt CE. Regarding pristine Pt CE, 0.4 and 4.4 ppb Pt are observed from 0.5 M H 2 SO 4 and 5 M NaOH electrolytes, respectively. The findings in this work include: (1) Nafion membrane can effectively prevent the migration of Pt species from the cathode to the anode side; (2) a simple acid treatment of Pt could minimize the Pt dissolution into the acid electrolyte while showing an opposite role in the alkaline electrolyte; (3) the Pt dissolution from all experiments is minor, indicating Pt is a suitable CE for OER.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Technologies and policies to decarbonize global industry: Review and assessment of mitigation drivers through 2070

Fully decarbonizing global industry is essential to achieving climate stabilization, and reaching net zero greenhouse gas emissions by 2050–2070 is necessary to limit global warming to 2 °C. This paper assembles and evaluates technical and policy interventions, both on the supply side and on the demand side. It identifies measures that, employed together, can achieve net zero industrial emissions in the required timeframe. Key supply-side technologies include energy efficiency (especially at the system level), carbon capture, electrification, and zero-carbon hydrogen as a heat source and chemical feedstock. There are also promising technologies specific to each of the three top-emitting industries: cement, iron & steel, and chemicals & plastics. These include cement admixtures and alternative chemistries, several technological routes for zero-carbon steelmaking, and novel chemical catalysts and separation technologies. Crucial demand-side approaches include material-efficient design, reductions in material waste, substituting low-carbon for high-carbon materials, and circular economy interventions (such as improving product longevity, reusability, ease of refurbishment, and recyclability). Strategic, well-designed policy can accelerate innovation and provide incentives for technology deployment. High-value policies include carbon pricing with border adjustments or other price signals; robust government support for research, development, and deployment; and energy efficiency or emissions standards. These core policies should be supported by labeling and government procurement of low-carbon products, data collection and disclosure requirements, and recycling incentives. In implementing these policies, care must be taken to ensure a just transition for displaced workers and affected communities. Similarly, decarbonization must complement the human and economic development of low- and middle-income countries.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2022

Synthesis and characterization of uranium trichloride in alkali-metal chloride media

Given a growing interest in uranium salts for pyrochemical processing of used fuel and uranium-fueled molten salt reactors, the synthesis of uranium trichloride in alkali-metal chloride media was investigated in a series of four experiments. Specifically, uranium metal powder and uranium hydride powder were prepared and separately blended with ammonium chloride and lithium chloride – potassium chloride eutectic in two runs, while the same powders were separately blended with ammonium chloride and sodium chloride in two additional runs. Each of the lithium chloride – potassium chloride containing blends was slowly heated to 923 K, while those containing sodium chloride were heated to 1123 K. During each heat up, the ammonium chloride sublimed into gaseous ammonia and hydrogen chloride, leading to the chlorination of uranium metal or uranium hydride and the formation of molten salt solutions of the respective chlorides. Experimental conditions were incorporated in the runs to promote formation of uranium trichloride over uranium tetrachloride in the respective media. Molten samples of each run product were taken and characterized via chemical analyses, diffractometry, and microscopy. The final products from each run were dark dense ingots of the respective salt systems with uranium concentrations ranging from 44 to 51 wt%. Finally, chemical analyses and diffractometry identified the predominant presence of uranium trichloride in these systems; however, a possible minor presence of uranium tetrachloride could not be conclusively dismissed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗