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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
NASA NTRS2008

Computational Analyses in Support of Sub-scale Diffuser Testing for the A-3 Facility: Unsteady Analyses and Risk Assessment - Part 2

Simulation technology can play an important role in rocket engine test facility design and development by assessing risks, providing analysis of dynamic pressure and thermal loads, identifying failure modes and predicting anomalous behavior of critical systems. This is especially true for facilities such as the proposed A-3 facility at NASA SSC because of a challenging operating envelope linked to variable throttle conditions at relatively low chamber pressures. Design Support of the feasibility of operating conditions and procedures is critical in such cases due to the possibility of startup/shutdown transients, moving shock structures, unsteady shock-boundary layer interactions and engine and diffuser unstart modes that can result in catastrophic failure. Analyses of such systems is difficult due to resolution requirements needed to accurately capture moving shock structures, shock-boundary layer interactions, two-phase flow regimes and engine unstart modes. In a companion paper, we will demonstrate with the use of CFD, steady analyses advanced capability to evaluate supersonic diffuser and steam ejector performance in the sub-scale A-3 facility. In this paper we will address transient issues with the operation of the facility especially at startup and shutdown, and assess risks related to afterburning due to the interaction of a fuel rich plume with oxygen that is a by-product of the steam ejectors. The primary areas that will be addressed in this paper are: (1) analyses of unstart modes due to flow transients especially during startup/ignition, (2) engine safety during the shutdown process (3) interaction of steam ejectors with the primary plume i.e. flow transients as well as probability of afterburning. In this abstract we discuss unsteady analyses of the engine shutdown process. However, the final paper will include analyses of a staged startup, drawdown of the engine test cell pressure, and risk assessment of potential afterburning in the facility. Unsteady simulations have been carried out to study the engine shutdown process in the facility and understand the physics behind the interactions between the steam ejectors, the test cell and the supersonic diffuser. As a first approximation, to understand the dominant unsteady mechanisms in the engine test cell and the supersonic diffuser, the turning duct in the facility was removed. As the engine loses power a rarefaction wave travels downstream that disrupts the shock cell structure in the supersonic diffuser. Flow from the test cell is seen to expand into the supersonic diffuser section and re-pressurizes the area around the nozzle along with a upstream traveling compression wave that emanates from near the first stage ejectors. Flow from the first stage ejector expands to the center of the duct and a new shock train is formed between the first and second stage ejectors. Both stage ejectors keep the facility pressurized and prevent any large amplitude pressure fluctuations from affecting the engine nozzle. The resultant pressure loads the nozzle experiences in the shutdown process are small.

Ahuja, Vineet↗
DOE OSTI2022

Atomically Precise Single Metal Oxide Cluster Catalyst with Oxygen–Controlled Activity

Single cluster catalysts (SCCs) consisting of atomically precise metal nanoclusters dispersed on supports represent a new frontier of heterogeneous catalysis. However, the ability to synthesize SCCs with high loading and to precisely introduce non-metal atoms to further tune their catalytic activity and reaction scope of SCCs have been longstanding challenges. In this work, a new interface confinement strategy is developed for the synthesis of a high density of atomically precise Ru oxide nanoclusters (Ru 3 O 2 ) on reduced graphene oxide (rGO), attributed to the suppression of diffusion-induced metal cluster aggregation. Ru 3 O 2 /rGO exhibits a significantly enhanced activity for oxidative dehydrogenation of 1,2,3,4-tetrahydroquinoline (THQ) to quinoline with a high yield (≈86%) and selectivity (≈99%), superior to Ru and RuO 2 nanoparticles, and homogeneous single/multiple-site Ru catalysts. In addition, Ru 3 O 2 /rGO is also capable of efficiently catalyzing more complex oxidative reactions involving three reactants. The theoretical calculations reveal that the presence of two oxygen atoms in the Ru 3 O 2 motif not only leads to a weak hydrogen bonding interaction between the THQ reactant and the active site, but also dramatically depletes the density of states near the Fermi level, which is attributed to the increased positive valence state of Ru and the enhanced oxidative activity of the Ru 3 O 2 cluster for hydrogen abstraction.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Representing methane emissions from wet tropical forest soils using microbial functional groups constrained by soil diffusivity

Tropical ecosystems contribute significantly to global emissions of methane (CH 4 ), and landscape topography influences the rate of CH 4 emissions from wet tropical forest soils. However, extreme events such as drought can alter normal topographic patterns of emissions. Here we explain the dynamics of CH 4 emissions during normal and drought conditions across a catena in the Luquillo Experimental Forest, Puerto Rico. Valley soils served as the major source of CH 4 emissions in a normal precipitation year (2016), but drought recovery in 2015 resulted in dramatic pulses in CH 4 emissions from all topographic positions. Geochemical parameters including (i) dissolved organic carbon (C), acetate, and soil pH and (ii) hydrological parameters like soil moisture and oxygen (O 2 ) concentrations varied across the catena. During the drought, soil moisture decreased in the slope and ridge, and O 2 concentrations increased in the valley. We simulated the dynamics of CH 4 emissions with the Microbial Model for Methane Dynamics-Dual Arrhenius and Michaelis–Menten (M3D-DAMM), which couples a microbial functional group CH 4 model with a diffusivity module for solute and gas transport within soil microsites. Contrasting patterns of soil moisture, O 2 , acetate, and associated changes in soil pH with topography regulated simulated CH 4 emissions, but emissions were also altered by rate-limited diffusion in soil microsites. Changes in simulated available substrate for CH 4 production (acetate, CO 2 , and H 2 ) and oxidation (O 2 and CH 4 ) increased the predicted biomass of methanotrophs during the drought event and methanogens during drought recovery, which in turn affected net emissions of CH 4 . A variance-based sensitivity analysis suggested that parameters related to aceticlastic methanogenesis and methanotrophy were most critical to simulate net CH 4 emissions. This study enhanced the predictive capability for CH 4 emissions associated with complex topography and drought in wet tropical forest soils.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Binding and stability of MgO monomers on anatase TiO 2 (101)

In catalysis, MgO is often used to modify the acid-base properties of support oxides and to stabilize supported metal atoms and particles on oxides. In this study, we show how the sublimation of MgO powder can be used to deposit MgO monomers, hither on anatase TiO 2 (101). A combination of X-ray electron spectroscopy, high-resolution scanning tunneling microscopy, and density functional theory is employed to gain insight into the MgO monomer binding, electronic and vibrational properties, and thermal stability. In the most stable configuration, the Mg and O of the MgO monomer bind to two surface oxygens and one undercoordinated surface titanium, respectively. The additional binding weakens the Mg-O monomer bond and makes the Mg more ionic. The monomers are thermally stable up to 650 K, where the onset of diffusion into the TiO 2 bulk is observed. Finally, the monomeric MgO species on TiO 2 (101) represent an ideal, atomically precise system with modified acid-base properties and will be employed in our future catalytic studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Monte Carlo modeling of ionospheric oxygen acceleration by cyclotron resonance with broad-band electromagnetic turbulence

It is demonstrated that cyclotron resonance with observed electric field fluctuations is responsible for production of the oxygen-ion conics that are observed by the Dynamics Explorer 1 satellite in the central plasma-sheet region of the earth's magnetosphere. The ion-velocity distribution is described by a quasi-linear diffusion equation which is solved by the Monte Carlo technique. The acceleration produced by the observed wave spectrum agrees well with the ion observations, in both form and magnitude. This is believed to represent the first successful comparison of an observed conic with any theoretical model.

Retterer, John M.↗
NASA NTRS1991

Hydrogen reduction mechanisms of ilmenite between 823 and 1353 K

In situ gravimetric measurements and microscopic examinations were used to determine the mechanisms of oxygen removal from synthetic ilmenite disks between 823 and 1353 K. Under a hydrogen atmosphere, iron was observed to form a layer of low porosity on the surface of samples early in the reduction. This created diffusion limitations for hydrogen to the reaction front and for the escape of water vapor. A shrinking core reduction model, modified to include the growth of this iron film, was capable of predicting the conversion-time relationships of ilmenite samples. An activation energy of 43.2 +/- 2.6 kcal/gmole was determined to be representative of reaction control over the temperature range 823-1023 K.

Briggs, R. A.↗
NASA NTRS2002

Dynamics of Diffusion Flames in von Karman Swirling Flows Studied

Von Karman swirling flow is generated by the viscous pumping action of a solid disk spinning in a quiescent fluid media. When this spinning disk is ignited in an oxidizing environment, a flat diffusion flame is established adjacent to the disk, embedded in the boundary layer (see the preceding illustration). For this geometry, the conservation equations reduce to a system of ordinary differential equations, enabling researchers to carry out detailed theoretical models to study the effects of varying strain on the dynamics of diffusion flames. Experimentally, the spinning disk burner provides an ideal configuration to precisely control the strain rates over a wide range. Our original motivation at the NASA Glenn Research Center to study these flames arose from a need to understand the flammability characteristics of solid fuels in microgravity where slow, subbuoyant flows can exist, producing very small strain rates. In a recent work (ref. 1), we showed that the flammability boundaries are wider and the minimum oxygen index (below which flames cannot be sustained) is lower for the von Karman flow configuration in comparison to a stagnation-point flow. Adding a small forced convection to the swirling flow pushes the flame into regions of higher strain and, thereby, decreases the range of flammable strain rates. Experiments using downward facing, polymethylmethacrylate (PMMA) disks spinning in air revealed that, close to the extinction boundaries, the flat diffusion flame breaks up into rotating spiral flames (refs. 2 and 3). Remarkably, the dynamics of these spiral flame edges exhibit a number of similarities to spirals observed in biological systems, such as the electric pulses in cardiac muscles and the aggregation of slime-mold amoeba. The tail of the spiral rotates rigidly while the tip executes a compound, meandering motion sometimes observed in Belousov-Zhabotinskii reactions.

Nayagam, Vedha↗
DOE OSTI2020

Effects of Zr substitution on soot combustion over cubic fluorite-structured nanoceria: Soot-ceria contact and interfacial oxygen evolution

Ceria is widely used as a catalyst for soot combustion, but effects of Zr substitution on the reaction mechanism is ambiguous. The present work elucidates effects of Zr substitution on soot combustion over cubic fluorite-structured nanoceria. The nanostructured CeO 2 , Ce 0.92 Zr 0.08 O 2 , and Ce0.84Zr0.16O2 composed of 5–6 nm crystallites display Tm-CO 2 (the temperature at maximum CO 2 yield) at 383, 355, and 375°C under 10 vol.% O 2 /N 2 , respectively. Additionally, the size of agglomerate decreases from 165.5 to 51.9–57.3 nm, which is beneficial for the soot-ceria contact. Moreover, Zr increases the amount of surface oxygen vacancies, generating more active oxygen (O2- and O-) for soot oxidation. Thus, the activities of Ce 0.92 Zr 0.08 O 2 and Ce 0.84 Zr 0.16 O 2 in soot combustion are better than that of CeO2. Although oxygen vacancies promote the migration of lattice O 2- , the enriched surface Zr also inhibits the mobility of lattice O 2- . Therefore, the Tm-CO 2 of Ce 0.84 Zr 0.16 O 2 is higher than that of Ce 0.92 Zr 0.08 O 2 . Based on reaction kinetic study, soot in direct contact with ceria preferentially decomposes with low activation energy, while the oxidation of isolated soot occurs through diffusion with high activation energy. The obtained findings provide new understanding on the soot combustion over nanoceria.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRSDate not supplied

An Alternative Explanation for the Great Oxygenation Event (GOE): Weathering of Rocks Containing Minerals With Peroxy Bonds

During the Great Oxygenation Event (GOE) 2.42.35 Gyrsago, Earth experienced a notable shift in its oxidation state. This has been widely attributed to cyanobacteria having “invented” oxygenic photosynthesis. We present a very different view based on the fact thatoxygen is released from rocks during weathering. If so, the GOE must have been caused by an influx of abiogenicO2 into Earth’s surface environment. Minerals forming Earth’s crust contain impurity hydroxyls such as O3SiOH. Pairs of those are known to undergo a common redox conversion, ubiquitously forming peroxydefects plus H 2 : O 3 SiOH-HOSiO 3 ⇌O 3 Si/ OO \SiO 3 + H 2 Being diffusively mobile, most H 2 will be lost, leaving behind bound O as peroxy. The peroxy defects release O 2 during weathering: O 3 Si/ OO \SiO 3 + H 2 O → O 3 SiOH-HOSiO 3 + 1 ⁄ 2 O 2 We suggest that this abiogenically generated O 2 was responsible for the progressive oxidation of the early Earth and that this abiotic process drove the Great Oxygenation Event (GOE).

Great Oxygenation Event↗
DOE OSTI2022

Silica-encapsulated Fe 2 O 3 oxygen carriers for selective chemical looping combustion of hydrogen

Methane dehydroaromatization (MDA) combined with chemical looping (CL) combustion of hydrogen can overcome the MDA thermodynamic constraints conventionally limiting conversion. Development of selective hydrogen-oxidation oxygen carriers in the presence of aromatics in the CL is key to improve MDA performance in the coupled reaction system. Here, in this paper, we show that a novel oxygen carrier (silica-encapsulated Fe 2 O 3 with Fe/Si mole ratio of 1.2) yields high overall methane conversion (49%) and aromatics yield (up to 36%) during 4 h of recirculating a stream in the developed system. A silica layer encapsulating Fe 2 O 3 favors hydrogen transport and oxidation, preventing aromatics diffusing to the Fe 2 O 3 surface. A close physical contact between iron oxide particles and silica, and near complete encapsulation of the particles by the silica layer can facilitate hydrogen conversion without full depletion of iron oxides by forming iron silicates. The silica-encapsulated iron oxide particles can be reoxidized in air after depletion of its oxidative capacity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Entropic Penalty Switches Li + Solvation Site Formation and Transport Mechanisms in Mixed Polarity Copolymer Electrolytes

Emerging solid polymer electrolyte (SPE) designs for efficient Li-ion (Li + ) conduction have relied on polarity and mobility contrast to improve conductivity. To further develop this concept, we employ simulations to examine Li + solvation and transport in poly(oligo ethylene methacrylate) (POEM) and its copolymers with poly(glycerol carbonate methacrylate) (PGCMA). We find that Li + is solvated by ether oxygens instead of the highly polar PGCMA, due to lower entropic penalties. The presence of PGCMA promotes single-chain solvation, thereby suppressing interchain Li + hopping. The conductivity difference between random copolymer PGCMA-r-POEM and block copolymer PGCMA-b-POEM is explained in terms of a hybrid solvation site mechanism. With diffuse microscopic interfaces between domains, PGCMA near the POEM contributes to Li + transport by forming hybrid solvation sites. The formation of such sites is hindered when PGCMA is locally concentrated. These findings help explain how thermodynamic driving forces govern Li + solvation and transport in mixed SPEs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Brazing characteristics, microstructure, and wettability of laser powder bed fusion additive manufactured GRCop-84 compared to CuCrZr and OFC, and brazing to titanium-zirconium-molybdenum alloy limiters

Laser Powder Bed Fusion (L-PBF) of Glenn Research Copper 84 (GRCop-84), a Cr 2 Nb (8 at. % Cr, 4 at. % Nb) precipitation hardened alloy, produces a fully dense, high conductivity alloy with a yield strength of 500 MPa and ultimate tensile strength (UTS) of 740 MPa with 20% elongation; superior to other competing copper alloys. Braze wetting characteristics of GRCop-84 with Ag-Cu-X, and Au-Cu brazes were similar to CuCrZr, but less than oxygen free copper. No difference in wetting was observed between infill and surface contour areas in L-PBF GRCop-84. Wet sanding to 240 grit (R a =0.24 µm) was considered the optimal surface condition. Silver diffusing through GRCop-84 depleted Cr 2 Nb precipitates from the copper grain and deposited agglomerations of coarsened precipitates within silver-rich regions of intergranular diffusion once a density threshold was reached. Microstructure modification was minimized with 50Au-50Cu braze implying that silver caused precipitate coarsening and agglomeration, and not high temperature exposure. Coarsened precipitates were observed on the surface within braze pools implying a contribution to braze wetting. Palcusil-25, Ticusil, CuSil-ABA, and 50Au-50Cu brazes were suitable for brazing to unplated Titanium-Zirconium-Molybdenum (TZM), while sulfamate nickel plating to allows wetting with CuSil or other non-active brazes. Additionally, vacuum brazing techniques were developed to join a 1 mm thick layer of TZM to the front of additive manufactured GRCop-84 waveguides considering the brazing characteristics of both GRCop-84, TZM, and internal stress from the difference in coefficient in thermal expansion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition

Human manganese superoxide dismutase (MnSOD) is a crucial oxidoreductase that maintains the vitality of mitochondria by converting superoxide (O 2 •– ) to molecular oxygen (O 2 ) and hydrogen peroxide (H 2 O 2 ) with proton-coupled electron transfers (PCETs). Human MnSOD has evolved to be highly product inhibited to limit the formation of H 2 O 2 , a freely diffusible oxidant and signaling molecule. The product-inhibited complex is thought to be composed of a peroxide (O 2 2– ) or hydroperoxide (HO 2 – ) species bound to Mn ion and formed from an unknown PCET mechanism. PCET mechanisms of proteins are typically not known due to difficulties in detecting the protonation states of specific residues that coincide with the electronic state of the redox center. To shed light on the mechanism, we combine neutron diffraction and X-ray absorption spectroscopy of the product-bound, trivalent, and divalent states of the enzyme to reveal the positions of all the atoms, including hydrogen, and the electronic configuration of the metal ion. The data identifies the product-inhibited complex, and a PCET mechanism of inhibition is constructed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Terrestrial photosynthesis inferred from plant carbonyl sulfide uptake

Terrestrial photosynthesis, or gross primary production (GPP), is the largest carbon flux in the biosphere, but its global magnitude and spatiotemporal dynamics remain uncertain. The global annual mean GPP is historically thought to be around 120 PgC yr −1 , which is about 30–50 PgC yr −1 lower than GPP inferred from the oxygen-18 ( 18 O) isotope and soil respiration. This disparity is a source of uncertainty in predicting climate–carbon cycle feedbacks. Here, in this study, we infer GPP from carbonyl sulfide, an innovative tracer for CO 2 diffusion from ambient air to leaf chloroplasts through stomata and mesophyll layers. We demonstrate that explicitly representing mesophyll diffusion is important for accurately quantifying the spatiotemporal dynamics of carbonyl sulfide uptake by plants. From the estimate of carbonyl sulfide uptake by plants, we infer a global contemporary GPP of 157 (±8.5) PgC yr −1 , which is consistent with estimates from 18 O (150–175 PgC yr −1 ) and soil respiration ($149^{+29}_{-23}$) PgC yr −1 ), but with an improved confidence level. Our global GPP is higher than satellite optical observation-driven estimates (120–140 PgC yr –1 ) that are used for Earth system model benchmarking. This difference predominantly occurs in the pan-tropical rainforests and is corroborated by ground measurements, suggesting a more productive tropics than satellite-based GPP products indicated. As GPP is a primary determinant of terrestrial carbon sinks and may shape climate trajectories, our findings lay a physiological foundation on which the understanding and prediction of carbon–climate feedbacks can be advanced.

Lai, Jiameng↗
DOE OSTI2022

Flame acceleration and transition to detonation in a pre-/main-chamber combustion system

Numerical simulations are performed to study the mechanism of deflagration to detonation transition (DDT) in a pre-/main-chamber combustion system with a stoichiometric ethylene–oxygen mixture. A Godunov algorithm, fifth-order in space, and third-order in time, is used to solve the fully compressible Navier–Stokes equations on a dynamically adapting mesh. A single-step, calibrated chemical diffusive model described by Arrhenius kinetics is used for energy release and conservation between the fuel and the product. The two-dimensional simulation shows that a laminar flame grows in the pre-chamber and then develops into a jet flame as it passes through the orifice. A strong shock forms immediately ahead of the flame, reflecting off the walls and interacting with the flame front. The shock–flame interactions are crucial for the development of flame instabilities, which trigger the subsequent flame development. The DDT arises due to a shock-focusing mechanism, where multiple shocks collide at the flame front. A chemical explosive mode analysis (CEMA) criterion is developed to study the DDT ignition mode. Preliminary one-dimensional computations for a laminar propagating flame, a fast flame deflagration, and a Chapman–Jouguet detonation are conducted to demonstrate the validity of CEMA on the chemical-diffusive model, as well as to determine the proper conditioning value for CEMA diagnostic. The two-dimensional analysis with CEMA indicates that the DDT initiated by the shock-focusing mechanism can form a strong thermal expansion region at the flame front that features large positive eigenvalues for the chemical explosive mode and dominance of the local autoignition mode. Thus, the CEMA criterion proposed in this study provides a robust diagnostic for identifying autoignition-supported DDT, of which the emergence of excessive local autoignition mode is found to be a precursor. The effect of grid size, initial temperature, and orifice size are then evaluated, and results show that although the close-chamber DDT is highly stochastic, the detonation initiation mechanism remains robust.

42 ENGINEERING↗
NASA NTRS1975

Damage coefficients in low resistivity silicon

Electron and proton damage coefficients are determined for low resistivity silicon based on minority-carrier lifetime measurements on bulk material and diffusion length measurements on solar cells. Irradiations were performed on bulk samples and cells fabricated from four types of boron-doped 0.1 ohm-cm silicon ingots, including the four possible combinations of high and low oxygen content and high and low dislocation density. Measurements were also made on higher resistivity boron-doped bulk samples and solar cells. Major observations and conclusions from the investigation are discussed.

Srour, J. R.↗
NASA NTRS1991

The vibrational spectrum of H2O3: An ab initio investigation

Theoretically determined frequencies and absorption intensities are reported for the vibrational spectrum of the covalent HOOOH and hydrogen bonded HO---HOO intermediates that may form in the reaction of the hydroxyl and hydroperoxyl radicals. Basis sets of DZP quality, augmented by diffuse and second sets of polarization functions have been used with CASSCF wave functions. The calculated harmonic vibrational frequencies of HOOOH have been corrected with empirical factors and presented in the form of a 'stick' spectrum. The oxygen backbone vibrations, predicted to occur at 519, 760, and 870 cm(exp -1), are well separated from most interferences, and may be the most useful for the species' identification. In the case of the hydrogen bonded isomer, emphasis has been placed upon prediction of the shifts in the intramolecular vibrational frequencies that take place upon formation of the complex. In particular, the HO stretch and HOO bend of HO2 are predicted to have shifts of -59 and 53 cm(exp -1), respectively, which should facilitate their identification. It is also noted that the antisymmetric stretching frequency of the oxygen backbone in HOOOH exhibits a strong sensitivity to the degree of electron correlation, such as has been previously observed for the same mode in ozone.

Jackels, Charles F.↗
NASA NTRS1994

Multi-dimensional combustor flowfield analyses in gas-gas rocket engine

The objectives of the present research are to improve design capabilities for low thrust rocket engines through understanding of the detailed mixing and combustions processes. Of particular interest is a small gaseous hydrogen-oxygen thruster which is considered as a coordinated part of an on-going experimental program at NASA LeRC. Detailed computational modeling requires the application of the full three-dimensional Navier Stokes equations, coupled with species diffusion equations. The numerical procedure is performed on both time-marching and time-accurate algorithms and using an LU approximate factorization in time, flux split upwinding differencing in space. The emphasis in this paper is focused on using numerical analysis to understand detailed combustor flowfields, including the shear layer dynamics created between fuel film cooling and the core gas in the vicinity on the nearby combustor wall; the integrity and effectiveness of the coolant film; three-dimensional fuel jets injection/mixing/combustion characteristics; and their impacts on global engine performance.

Tsuei, Hsin-Hua↗