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DOE OSTI2020

Hydrolysis of Metal Dioxides Differentiates d-block from f-block Elements: Pa(V) as a 6d Transition Metal; Pr(V) as a 4f “Lanthanyl”

Gas-phase reactions of pentavalent metal dioxide cations M V O 2 + with water were studied experimentally for M = V, Nb, Ta, Pr, Pa, U, Pu, and Am. Addition of two H 2 O can occur by adsorption to yield hydrate (H 2 O) 2 M V O 2 + or by hydrolysis to yield hydroxide M V (OH) 4 + . Displacement of H 2 O by acetone indicates hydrates for Pr V , U V , Pu V , and Am V , whereas nondisplacement indicates hydroxides for Nb V , Ta V , and Pa V . Computed potential energy profiles agree with the experimental results and furthermore indicate that acetone unexpectedly induces dehydrolysis and displaces two H 2 O from (H 2 O)VO(OH) 2 + to yield (acetone) 2 VO 2 + . Structures and energies for several M V , as well as for Th IV and U VI , indicate that hydrolysis is governed by the involvement of valence f versus d orbitals in bonding: linear f-element dioxides are more resistant to hydrolysis than bent d-element dioxides. Accordingly, for early actinides, hydrolysis of Th IV is characteristic of a 6d-block transition metal; hydration of U V and U VI is characteristic of 5f actinyls; and Pa V is intermediate between 6d and 5f. The praseodymium oxide cation Pr V O 2 + is assigned as an actinyl-like lanthanyl with properties governed by 4f bonding.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Machine learning for fundamental spectroscopic and thermodynamic data of actinides and lanthanides

Accurately modeling optical spectra with absolute radiometric intensities is vital for nuclear forensics applications that depend on characterizing optical emissions from energetic nuclear phenomena. This requires precise knowledge of the individual atomic transition probabilities, known as Einstein A-coefficients, for each emission line. Obtaining these values theoretically or experimentally is often impractical due to the complex electronic structures and the number of transitions involved in atoms relevant to nuclear applications. In this study, we explore the use of machine learning to predict the Einstein A coefficients for atomic transitions. Seven models were evaluated that ranged from deep learning to decision tree algorithms, and found that gradient boosting performed best, specifically the Extreme Gradient Boosting (XGB) architecture, achieving a precision of 86% across transitions of 36 elements. Furthermore, the model was cross-validated using published transition probabilities reported in the literature and applied to estimate Pu plasma temperatures from a previous experiment conducted at Savannah River National Laboratory.

Atomic spectroscopy↗

NASA NTRS2009

NO PLIF Study of Hypersonic Transition Over a Discrete Hemispherical Roughness Element

Nitric oxide (NO) planar laser-induced fluorescence (PLIF) has been use to investigate the hypersonic flow over a flat plate with and without a 2-mm (0.08-in) radius hemispherical trip. In the absence of the trip, for all angles of attack and two different Reynolds numbers, the flow was observed to be laminar and mostly steady. Boundary layer thicknesses based on the observed PLIF intensity were measured and compared with a CFD computation, showing agreement. The PLIF boundary layer thickness remained constant while the NO flowrate was varied by a factor of 3, indicating non-perturbative seeding of NO. With the hemispherical trip in place, the flow was observed to be laminar but unsteady at the shallowest angle of attack and lowest Reynolds number and appeared vigorously turbulent at the steepest angle of attack and highest Reynolds number. Laminar corkscrew-shaped vortices oriented in the streamwise direction were frequently observed to transition the flow to more turbulent structures.

Danehy, Paul M.↗

NASA NTRSDate not supplied

Application of Solar Electric Propulsion to the Low Thrust Lunar Transit of the Gateway Power and Propulsion Element

NASA has committed to returning to the moon, landing the first woman and the next man on its surface. To support a sustained lunar presence, NASA is designing an orbital platform to be assembled in a semi-stable orbit near the moon called the Near Rectilinear Halo Orbit (NRHO). This platform is known as the Gateway and its purpose it to support missions primarily to the lunar south pole. As NASA continues to study ways to reduce the cost of lunar exploration, a simplification implemented in 2020 was combining the first two elements of the Gateway together onto a single commercial launch vehicle (CLV). When launched together, the Power and Propulsion Element (PPE) and NASA’s Habitation and Logistics Outpost (HALO) make up the Co-Manifested Vehicle (CMV). The PPE, a high-power Solar Electric Propulsion (SEP) Stage, will propel the combined stack from a low elliptical orbit to a semi stable orbit near the moon known as a Near Rectilinear Halo Orbit (NRHO). A transit of such a large mass, delivered to the moon from a single launch vehicle is only made possible by the use of the highly efficient SEP low thrust propulsion system. Delivering the same mass via more traditional chemical propulsion systems would require multiple launches and significantly more propellant. This paper captures an overview of the PPE’s SEP system, the lunar transit it will perform to deliver these first two elements of NASA’s Gateway to the NRHO with a comparison of a chemical system performing the same lunar transit to illustrate how SEP enables NASA’s Gateway.

electric propulsion↗

NASA NTRS2018

Transition Induced by Tandem Rectangular Roughness Elements on a Supersonic Flat Plate

The flow behind two rectangular roughness elements with a height approximately 38-41 percent of the boundary layer thickness was examined with a hot-wire probe. The rectangular roughness elements are oriented so that one element was at a plus 45-degree angle relative to the leading edge of the plate. A second roughness element was placed 7.16 millimeters downstream of the first one with either the same orientation relative to the leading edge of the plate, or an opposing orientation of minus 45 degrees from the leading edge. Mean mass-flux and total-temperature profiles of the flow field downstream of the tandem roughness elements were examined for mean-flow distortion. Using streak strength as a measure of mean-flow distortion, the tandem roughness elements had approximately the same amount of distortion, regardless of their relative orientation. Mass-flux fluctuation profiles show that the dominant mode downstream of the tandem roughness elements with the same orientation was similar to that of a single roughness element and centered at a frequency of approximately 55 kilohertz (kHz). The dominant instability downstream of the tandem roughness elements with opposing orientation was centered at a frequency of 65 kHz and grew more slowly than the instabilities behind the single roughness element.

Chou, Amanda↗

DOE OSTI2025

Direct genome-scale screening of Gluconobacter oxydans B58 for rare earth element bioleaching

Abstract The transition to a sustainable energy economy will require an enormous increase in the supply of rare earth elements (REEs). Bioleaching offers a promising alternative to conventional hydrometallurgical methods for REE extraction from low-grade ores. However, exploiting this potential remains challenging due to large gaps in our understanding of the genetics involved, and inadequate biological tools to address them. We generated a highly non-redundant whole-genome knockout collection for the bioleaching microbe Gluconobacter oxydans B58, reducing redundancy by 85% compared to the previous best collection. This new collection was directly screened for bioleaching neodymium from a synthetic monazite powder, identifying 89 genes important for bioleaching, 68 of which have not previously been associated with this mechanism. We conducted bench-scale experiments to validate the extraction efficiency of promising strains: 8 demonstrated significant increases in extraction by up to 111% (δ GO_1598 , disruption of the gene encoding the orotate phosphoribosyltransferase enzyme PyrE), and one strain significantly reduced it by 97% (δ GO_1096 , disruption of the gene encoding the GTP-binding protein TypA). Notable changes in pH were only observed for 3 strains, suggesting an important role for non-acid mechanisms in bioleaching. These findings provide valuable insights into further enhancing REE-bioleaching by G. oxydans through genetic engineering.

Marecos, Sabrina (ORCID:0000000158529933)↗

NASA NTRS2010

Rocket-Plume Spectroscopy Simulation for Hydrocarbon-Fueled Rocket Engines

The UV-Vis spectroscopic system for plume diagnostics monitors rocket engine health by using several analytical tools developed at Stennis Space Center (SSC), including the rocket plume spectroscopy simulation code (RPSSC), to identify and quantify the alloys from the metallic elements observed in engine plumes. Because the hydrocarbon-fueled rocket engine is likely to contain C2, CO, CH, CN, and NO in addition to OH and H2O, the relevant electronic bands of these molecules in the spectral range of 300 to 850 nm in the RPSSC have been included. SSC incorporated several enhancements and modifications to the original line-by-line spectral simulation computer program implemented for plume spectral data analysis and quantification in 1994. These changes made the program applicable to the Space Shuttle Main Engine (SSME) and the Diagnostic Testbed Facility Thruster (DTFT) exhaust plume spectral data. Modifications included updating the molecular and spectral parameters for OH, adding spectral parameter input files optimized for the 10 elements of interest in the spectral range from 320 to 430 nm and linking the output to graphing and analysis packages. Additionally, the ability to handle the non-uniform wavelength interval at which the spectral computations are made was added. This allowed a precise superposition of wavelengths at which the spectral measurements have been made with the wavelengths at which the spectral computations are done by using the line-by-line (LBL) code. To account for hydrocarbon combustion products in the plume, which might interfere with detection and quantification of metallic elements in the spectral region of 300 to 850 nm, the spectroscopic code has been enhanced to include the carbon-based combustion species of C2, CO, and CH. In addition, CN and NO have spectral bands in 300 to 850 nm and, while these molecules are not direct products of hydrocarbon-oxygen combustion systems, they can show up if nitrogen or a nitrogen compound is present as an impurity in the propellants and/or these can form in the boundary layer as a result of interaction of the hot plume with the atmosphere during the ground testing of engines. Ten additional electronic band systems of these five molecules have been included into the code. A comprehensive literature search was conducted to obtain the most accurate values for the molecular and the spectral parameters, including Franck-Cordon factors and electronic transition moments for all ten band systems. For each elemental transition in the RPSSC, six spectral parameters - Doppler broadened line width at half-height, pressure-broadened line width at half-height, electronic multiplicity of the upper state, electronic term energy of the upper state, Einstein transition probability coefficient, and the atomic line center - are required. Input files have been created for ten elements of Ni, Fe, Cr, Co, Cu, Ca, Mn, Al, Ag, and Pd, which retain only relatively moderate to strong transitions in 300 to 430 nm spectral range for each element. The number of transitions in the input files is 68 for Ni; 148 for Fe; 6 for Cr; 87 for Co; 1 for Ca; 3 for Mn; 2 each for Cu, Al, and Ag; and 11 for Pd.

Tejwani, Gopal D.↗

DOE OSTI2024

Nanometric modulations of the magnetic structure of the element Nd

The rare earth neodymium arguably exhibits the most complex magnetic ordering and series of magnetic phase transitions of the elements. Here we report the results of small-angle neutron scattering (SANS) measurements as a function of temperature and applied magnetic field to study magnetic correlations on nanometer length scales in Nd. We support these results with additional neutron diffraction, thermodynamic and synchrotron x-ray measurements. The SANS measurements reveal the presence of modulation vectors characterizing the ordered spin configuration which exhibit changes in magnitude and direction that are phase dependent. Between 5.9 and 7.6 K an additional modulation vector is observed with magnitude Q = 0.12 Å -1 . This scattering appears to originate from order of the Nd layers which contain a center of inversion. Tracking this modulation vector as a function of magnetic field indicates a phase boundary at ≈1 T. The modulation vectors observed in this study establish the presence of nanometer length scale spin textures which are likely stabilized by frustrated Ruderman–Kittel–Kasuya–Yosida (RKKY) interactions.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Reynolds number influences in aeronautics

Reynolds number, a measure of the ratio of inertia to viscous forces, is a fundamental similarity parameter for fluid flows and therefore, would be expected to have a major influence in aerodynamics and aeronautics. Reynolds number influences are generally large, but monatomic, for attached laminar (continuum) flow; however, laminar flows are easily separated, inducing even stronger, non-monatomic, Reynolds number sensitivities. Probably the strongest Reynolds number influences occur in connection with transitional flow behavior. Transition can take place over a tremendous Reynolds number range, from the order of 20 x 10(exp 3) for 2-D free shear layers up to the order of 100 x 10(exp 6) for hypersonic boundary layers. This variability in transition behavior is especially important for complex configurations where various vehicle and flow field elements can undergo transition at various Reynolds numbers, causing often surprising changes in aerodynamics characteristics over wide ranges in Reynolds number. This is further compounded by the vast parameterization associated with transition, in that any parameter which influences mean viscous flow development (e.g., pressure gradient, flow curvature, wall temperature, Mach number, sweep, roughness, flow chemistry, shock interactions, etc.), and incident disturbance fields (acoustics, vorticity, particulates, temperature spottiness, even electro static discharges) can alter transition locations to first order. The usual method of dealing with the transition problem is to trip the flow in the generally lower Reynolds number wind tunnel to simulate the flight turbulent behavior. However, this is not wholly satisfactory as it results in incorrectly scaled viscous region thicknesses and cannot be utilized at all for applications such as turbine blades and helicopter rotors, nacelles, leading edge and nose regions, and High Altitude Long Endurance and hypersonic airbreathers where the transitional flow is an innately critical portion of the problem.

Bushnell, Dennis M.↗

NASA NTRSDate not supplied

Application of Solar Electric Propulsion to the Low Thrust Lunar Transit of the Gateway Power and Propulsion Element

NASA has committed to returning to the moon, landing the first woman and the next man on its surface. To support a sustained lunar presence, NASA will assemble an orbital platform in a quasi-stable orbit near the moon known as a Near Rectilinear Halo Orbit (NRHO). This platform, known as Gateway, will support long duration exploration missions targeting the lunar south pole. An architecture simplification implemented in 2020 combined the first two elements of the Gateway together onto a single commercial launch vehicle (CLV). When launched, the Power and Propulsion Element (PPE) and the Habitation and Logistics Outpost (HALO) will form the initial capability of NASA’s Gateway. The PPE, with its high-power Solar Electric Propulsion (SEP) system, will propel the combined vehicle from an elliptical Earth parking orbit to the target NRHO. A transit of such a large mass, delivered to the moon from a single launch vehicle, is only made possible using the highly efficient SEP system. Delivering the same mass via more traditional chemical propulsion systems would require major modifications to the mission architecture, significantly more propellant mass, and could necessitate the use of a more powerful launch vehicle. This paper describes the design of the nominal low-thrust transit by which Gateway will be delivered to the NRHO utilizing the PPE SEP system. Additionally, this paper captures how the unique capabilities of the PPE electric propulsion system have guided the design of the trajectory and how mission requirements have, in turn, impacted the maturation of the SEP system.

electric propulsion↗

NASA NTRS1981

CCD sensors for interplanetary spacecraft navigation and pointing control

The applications of practical optical image sensing CCDs to interplanetary spacecraft precision science payload delivery are discussed. The increasing demand for precision and flexibility in spacecraft for proposed new missions is forcing a transition to autonomous onboard navigation and pointing control. Onboard processing of video data is a crucial element in this transition and is made possible by CCD imagers and microprocessors. The pending Halley's comet close flyby is used as an example to examine details of the sensor design and the data processing which will meet the requirements. Target body centerfinding for optical navigation, target body tracking signal processing, and CCD sensor heads are examined, and flow charts and block diagrams are given for each.

Eisenman, A. R.↗

NASA NTRS1992

Terrestrial magma ocean and core segregation in the earth

According to the recent theories of formation of the earth, the outer layer of the proto-earth was molten and the terrestrial magma ocean was formed when its radius exceeded 3000 km. Core formation should have started in this magma ocean stage, since segregation of metallic iron occurs effectively by melting of the proto-earth. Therefore, interactions between magma, mantle minerals, and metallic iron in the magma ocean stage controlled the geochemistry of the mantle and core. We have studied the partitioning behaviors of elements into the silicate melt, high pressure minerals, and metallic iron under the deep upper mantle and lower mantle conditions. We employed the multi-anvil apparatus for preparing the equilibrating samples in the ranges from 16 to 27 GPa and 1700-2400 C. Both the electron probe microanalyzer (EPMA) and the Secondary Ion Mass spectrometer (SIMS) were used for analyzing the run products. We obtained the partition coefficients of various trace elements between majorite, Mg-perovskite, and liquid, and magnesiowustite, Mg-perovskite, and metallic iron. The examples of the partition coefficients of some key elements are summarized in figures, together with the previous data. We may be able to assess the origin of the mantle abundances of the elements such as transition metals by using the partitioning data obtained above. The mantle abundances of some transition metals expected by the core-mantle equilibrium under the lower mantle conditions cannot explain the observed abundance of some elements such as Mn and Ge in the mantle. Estimations of the densities of the ultrabasic magma Mg-perovskite at high pressure suggest existence of a density crossover in the deep lower mantle; flotation of Mg-perovskite occurs in the deep magma ocean under the lower mantle conditions. The observed depletion of some transition metals such as V, Cr, Mn, Fe, Co, and Ni in the mantle may be explained by the two stage process, the core-mantle equilibrium under the lower mantle conditions in the first stage, and subsequent downwards separation of the ultrabasic liquid (and magnesiowustite) and flotation of Mg-perovskite in the lower mantle.

Ohtani, Eiji↗

DOE OSTI2021

Polyamorphism in a solute-lean Al–Ce metallic glass

Polyamorphism discovered in lanthanide-rich metallic glasses (MGs) has been attributed to the electronic transition of the lanthanide element as a solvent element. In this work, we report that pressure-induced polyamorphism still exists in a Ce-poor Al 93 Ce 7 binary MG where the 4f electron element serves as a solute and solute–solute avoidance is expected. The polyamorphic transition, observed by in situ high-pressure synchrotron x-ray diffraction, is accompanied by a volume collapse of ~0.78% and occurs over a narrow pressure range from ~0.8 to ~1.8 GPa. Further synchrotron Ce L 3 -edge x-ray absorption spectroscopy measurements reveal that pressure-induced 4f electron delocalization underlies the polyamorphic transition. Molecular dynamics simulations confirm that the Ce atoms in the MG are completely isolated by the solvent Al atoms. This result demonstrates that 4f element-bearing alloys with extremely dilute concentrations can also exhibit polyamorphic states originating from electronic transitions, extending the compositional space of polyamorphism of MGs into very dilute regions. Our work suggests that tunable properties under compressive stress could be achieved in MGs by even minor doping of elements prone to electronic transitions.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Experimental and Computational Studies on Superhard Material Rhenium Diboride under Ultrahigh Pressures

An emerging class of superhard materials for extreme environment applications are compounds formed by heavy transition metals with light elements. In this work, ultrahigh pressure experiments on transition metal rhenium diboride (ReB 2 ) were carried out in a diamond anvil cell under isothermal and non-hydrostatic compression. Two independent high-pressure experiments were carried out on ReB 2 for the first time up to a pressure of 241 GPa (volume compression V/V 0 = 0.731 ± 0.004), with platinum as an internal pressure standard in X-ray diffraction studies. The hexagonal phase of ReB 2 was stable under highest pressure, and the anisotropy between the a-axis and c-axis compression increases with pressure to 241 GPa. The measured equation of state (EOS) above the yield stress of ReB 2 is well represented by the bulk modulus K 0 = 364 GPa and its first pressure derivative K 0 ´ = 3.53. Corresponding density-functional-theory (DFT) simulations of the EOS and elastic constants agreed well with the experimental data. DFT results indicated that ReB 2 becomes more ductile with enhanced tendency towards metallic bonding under compression. The DFT results also showed strong crystal anisotropy up to the maximum pressure under study. The pressure-enhanced electron density distribution along the Re and B bond direction renders the material highly incompressible along the c-axis. Our study helps to establish the fundamental basis for anisotropic compression of ReB 2 under ultrahigh pressures

36 MATERIALS SCIENCE↗

NASA NTRS2009

Roughness Based Crossflow Transition Control: A Computational Assessment

A combination of parabolized stability equations and secondary instability theory has been applied to a low-speed swept airfoil model with a chord Reynolds number of 7.15 million, with the goals of (i) evaluating this methodology in the context of transition prediction for a known configuration for which roughness based crossflow transition control has been demonstrated under flight conditions and (ii) of analyzing the mechanism of transition delay via the introduction of discrete roughness elements (DRE). Roughness based transition control involves controlled seeding of suitable, subdominant crossflow modes, so as to weaken the growth of naturally occurring, linearly more unstable crossflow modes. Therefore, a synthesis of receptivity, linear and nonlinear growth of stationary crossflow disturbances, and the ensuing development of high frequency secondary instabilities is desirable to understand the experimentally observed transition behavior. With further validation, such higher fidelity prediction methodology could be utilized to assess the potential for crossflow transition control at even higher Reynolds numbers, where experimental data is currently unavailable.

Li, Fei↗

NASA NTRS2019

Boundary Layer Transition Induced by Distributed Roughness Array

The effects of a finite, spanwise-periodic array of cylindrical roughness elements on boundary layer transition over a NACA 0012 airfoil are investigated at a chord-based Reynolds number of 1.44×105 by using hotwire anemometry and infrared thermography. Both the number and the spanwise spacing of roughness elements in the array are varied in order to study their effect on the wake flow topology. Spanwise interaction between the roughness elements has an effect on the connection and the merging of neighbouring low-speed regions, which results in the formation of merged low-speed blobs (MLSs) that modify the spatial distribution and the amplitudes of the velocity streaks. When the spanwise distance between adjacent roughness elements equals 1.5 times the cylinder diameter, the transition location moves rapidly upstream. In this case, the two neighbouring low-speed regions overlap with each other in the near wake of the roughness, leading to the maximum growth in the velocity streak amplitude and the velocity fluctuations. The number of roughness elements affects the total number of MLSs within the boundary layer. For a single MLS behind a pair of cylinders, the Kelvin-Helmholtz instability dominates the growth of velocity fluctuations around the three-dimensional shear layers. When three cylinders are placed in the array, two MLSs appear in the near wake, which coalesce in to one low-speed blob downstream before the onset of transition, revealing the importance of Kelvin-Helmholtz instability.

Qingqing Ye↗

NASA NTRS2010

Transition Experiments on Blunt Bodies with Isolated Roughness Elements in Hypersonic Free Flight

Smooth titanium hemispheres with isolated three-dimensional (3D) surface roughness elements were flown in the NASA Ames hypersonic ballistic range through quiescent CO2 and air environments. Global surface intensity (temperature) distributions were optically measured and thermal wakes behind individual roughness elements were analyzed to define tripping effectiveness. Real-gas Navier-Stokes calculations of model flowfields, including laminar boundary layer development in these flowfields, were conducted predict key dimensionless parameters used to correlate transition on blunt bodies in hypersonic flow. For isolated roughness elements totally immersed within the laminar boundary layer, critical roughness Reynolds numbers for flights in air were found to be higher than those measured for flights in CO2, i.e., it was easier to trip the CO2 boundary layer to turbulence. Tripping effectiveness was found to be dependent on trip location within the subsonic region of the blunt body flowfield, with effective tripping being most difficult to achieve for elements positioned closest to the stagnation point. Direct comparisons of critical roughness Reynolds numbers for 3D isolated versus 3D distributed roughness elements for flights in air showed that distributed roughness patterns were significantly more effective at tripping the blunt body laminar boundary layer to turbulence.

Reda, Daniel C.↗

NASA NTRS2004

Dual Transition Edge Sensor Bolometer for Enhanced Dynamic Range

Broadband surveys at the millimeter and submillimeter wavelengths will require bolometers that can reach new limits of sensitivity and also operate under high background conditions. To address this need, we present results on a dual transition edge sensor (TES) device with two operating modes: one for low background, ultrasensitive detection and one for high background, enhanced dynamic range detection. The device consists of a detector element with two transition temperatures (T(sub c)) of 0.25 and 0.51 K located on the same micromachined, thermally isolated membrane structure. It can be biased on either transition, and features phonon-limited noise performance at the lower T(sub c). We measure noise performance on the lower transition 7 x 10(exp -18) W/rt(Hz) and the bias power on the upper transition of 12.5 pW, giving a factor of 10 enhancement of the dynamic range for the device. We discuss the biasable range of this type of device and present a design concept to optimize utility of the device.

Chervenak, J. A.↗