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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1978

Reduction of matrix wavefront for NASTRAN

The three grid point resequencing algorithms most often run by NASTRAN users are compared for their ability to reduce matrix root-mean-square (rms) wavefront, which is the most critical parameter in determining matrix decomposition time in NASTRAN. The three algorithms are Cuthill-McKee (CM), Gibbs-Poole-Stockmeyer (GPS), and Levy. The first two (CM and GPS) are in the BANDIT program, and the Levy algorithm is in WAVEFRONT. Results are presented for a diversified collection of 30 test problems ranging in size from 59 to 2680 nodes. It is concluded that GPS is exceptionally fast and, for the conditions under which the test was made, the algorithm best able to reduce rms wavefront consistently well.

Everstine, G. C.↗
NASA NTRSDate not supplied

Constraints on triple oxygen isotope kinetics

The general assumption that systems are in equilibrium is convenient, but imperfect. Instead, the partial or full expression of kinetic reaction steps may need to be determined. Using an isotope fractionation Monte-Carlo model under the harmonic approximation (Figure 1 envelopes), we find the range of kinetic isotope effects (i.e., resulting from unidirectional chemical reactions) contains and exceeds the range of accessible equilibrium isotope effects. For the 16O-17O-18O system, accessible kinetic isotope effects can yield Δ′17O variations as large 0.8‰ from a single kinetic fractionation step. Reactions that yield the largest deviations from equilibrium are those with the largest molecular mass difference between decomposition fragments, typically the two products, such as a gas and solid generated from the thermal decomposition of an initial solid. For example, previously published experiments on the thermal decomposition of calcite (CaCO3) and dehydroxylation of brucite (Mg(OH)2) are matched by density functional theory models of each kinetic isotope effect, thus revealing their origin in mass-dependent reaction. Beyond oxygen, our approach applies to any system with more than two isotopes.

Oxygen isotopes↗
DOE OSTI2013

The effects of lithium doping level on the structural, electrical properties of Li{sup +}-doped BPO{sub 4} solid electrolyte

Graphical abstract: - Highlights: • Better ionic conductivities when 0.05 ≤ x ≤ 0.13. • V{sup ‴}{sub B}+3Li{sub i} model was preferred. • Grain size, lattice strain and Li{sup +}conductivity are closely related. - Abstract: A series of lithium ion conducting solid electrolytes Li{sub x}B{sub 1−x/3}PO{sub 4}(x = 0.01, 0.05, 0.09, 0.13, 0.17, 0.20) is synthesized by a soft-chemistry route. FTIR and XRD measurements reveal that the electrolyte is pure phase of tetragonal structure. AC-impedance spectroscopy (AC-IS) at room temperature shows that Li{sub x}B{sub 1−x/3}PO{sub 4} exhibits higher ionic conductivities in the range 0.05 ≤ x ≤ 0.13, beyond which, the ionic conductivities decrease quickly. Maximum ionic conductivity of the Li{sub x}B{sub 1−x/3}PO{sub 4} reaches 3.35 × 10{sup −5} S cm{sup −1} at room temperature for x = 0.05. Direct current polarizing (DCP) measurement indicates that the decomposition voltage for the solid electrolyte reaches up to 3.7 V. Micro-structure parameters of synthesized Li{sub x}B{sub 1−x/3}PO{sub 4} samples are calculated by Rietveld refinement of X-ray diffraction spectra. The unit-cell parameters, lattice strain, crystal grain size and ionic conductivities of the samples are correlated with the lithium ion doping level x.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electrochemical Oxidation in Garnet-Type Solid Electrolyte by Formation of Point Defects

All-solid-state batteries hold greater promise for improving safety and energy density over conventional battery technology employing organic liquid electrolytes. One of the required features of a Li + conducting solid electrolyte is electrochemical stability, attained thermodynamically or kinetically, within the targeted operating voltage and temperature ranges. Therefore, understanding of the oxidative or reductive degradation mechanism is important to allow the design of stable solid electrolyte materials. This work contributes to building an understanding of the oxidative degradation mechanism in lithium solid electrolytes at cell operating conditions. Here, we have focused on resolving the oxidative decomposition mechanism of Al-doped lithium garnet Li 6.28 Al 0.24 La 3 Zr 2 O 12 (LLZO) as a state-of-the-art inorganic ceramic electrolyte. By combining experimental and computational analyses, we show that oxidation of LLZO occurs by simultaneous loss of oxygen and lithium from the structure, resulting in substoichiometric LLZO, at a moderate temperature (80 °C) and a high electrode potential (4.3 V vs Li/Li + ). Based on X-ray absorption and diffraction analyses, we find that the zirconium coordination shells in LLZO contract while the crystal structure experiences positive chemical strain upon electrochemical oxidation. The results from ex situ structural characterization of both the local structure and crystal symmetry are supported by a substoichiometric LLZO with lithium and oxygen vacancies, modeled by density functional theory (DFT) calculations. These chemical and structural changes in LLZO suppress effective lithium-ion conductivity by an order of magnitude. Formation of lithium and oxygen vacancies in LLZO upon electrochemical oxidation is different from prior thermodynamic predictions of phase decomposition of LLZO. The difference here is that the experiments were conducted at near-room temperature, which can hinder the kinetics of phase separation, and thus, the resultant LLZO solid electrolyte is still single-phase but substoichiometric in Li and O. In conclusion, these findings contribute an important degradation mechanism of the electrolyte, relevant for practical operational conditions of solid-state batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2017

System of Systems Model Development for Evaluating EMP Resilient Grid Mitigation Strategies

This Laboratory Directed Research and Development (LDRD) project focused on understanding the mathematical relationships that can be used in assessing the value of executing various EMP mitigation strategies on the grid. This is referred to as the EMP Resilient Grid Value Model. Because the range of mitigation strategies can contain widely differing characteristics (operational vs. technological), it is necessary to compute functions of many interrelated metrics at varying levels of fidelity that will be used to provide feedback as to the cost/benefit relationship of any proposed strategy. The value model is a hierarchical decomposition of a system of systems (SoS) model down to a grid circuit model. The model is intended to be suitable for use in subsequent decision support optimization for resilience to EMP events. The metric set goes beyond direct, technical impacts on the electrical grid to include ancillary impacts on dependent infrastructure and enterprise concerns (water, DoD, transportation, etc.).

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

ON THE PROPERTIES OF SLOW MHD SAUSAGE WAVES WITHIN SMALL-SCALE PHOTOSPHERIC MAGNETIC STRUCTURES

The presence of magnetoacoustic waves in magnetic structures in the solar atmosphere is well-documented. Applying the technique of solar magneto-seismology (SMS) allows us to infer the background properties of these structures. Here, we aim to identify properties of the observed magnetoacoustic waves and study the background properties of magnetic structures within the lower solar atmosphere. Using the Dutch Open Telescope and Rapid Oscillations in the Solar Atmosphere instruments, we captured two series of high-resolution intensity images with short cadences of two isolated magnetic pores. Combining wavelet analysis and empirical mode decomposition (EMD), we determined characteristic periods within the cross-sectional (i.e., area) and intensity time series. Then, by applying the theory of linear magnetohydrodynamics (MHD), we identified the mode of these oscillations within the MHD framework. Several oscillations have been detected within these two magnetic pores. Their periods range from 3 to 20 minutes. Combining wavelet analysis and EMD enables us to confidently find the phase difference between the area and intensity oscillations. From these observed features, we concluded that the detected oscillations can be classified as slow sausage MHD waves. Furthermore, we determined several key properties of these oscillations such as the radial velocity perturbation, the magnetic field perturbation, and the vertical wavenumber using SMS. The estimated range of the related wavenumbers reveals that these oscillations are trapped within these magnetic structures. Our results suggest that the detected oscillations are standing harmonics, and this allows us to estimate the expansion factor of the waveguides by employing SMS. The calculated expansion factor ranges from 4 to 12.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1991

Lunar oxygen production by pyrolysis of regolith

Oxygen represents one of the most desirable products of lunar mining and manufacturing. Among the many processes which have been proposed for oxygen production, pyrolysis stands out as one which is uncomplicated and easy to bootstrap. Pyrolysis or vapor-phase reduction involves heating regolith to temperatures sufficient to allow partial decomposition and vaporization. Some metal oxides give up oxygen upon heating, either in the gas phase to form reduced gaseous species or in the condensed phase to form a metallic phase. Based on preliminary experiments and equilibrium calculations, the temperatures needed for pyrolysis are expected to be in the range of 2000 to 2200 K, giving total gas pressures of 0.001 to 0.1 torr. Bulk regolith can be used as a feedstock without beneficiation with concentrated solar radiation supplying most of energy needed. Further, selective condensation of metal-containing species from the gas phase may yield metallic iron and silicon as byproducts.

Senior, Constance L.↗
NASA NTRS1993

Accurate drag prediction: A prerequisite for drag reduction research

An improved technique for drag prediction based on the analysis of wake flows is presented and demonstrated. The technique is demonstrated using three-dimensional flow field solutions obtained with several Euler codes. The flow field solutions are obtained for several wing configurations at both lifting and nonlifting conditions for a range of speeds. At subsonic speeds, the induced-drag prediction is shown to be more accurate (and virtually independent of numerical viscosity levels in the Euler flow field solutions) than the prediction obtained by surface integration. At transonic speeds, a separate wave-drag prediction procedure allows the decomposition of the total inviscid drag into wave drag and induced drag. Preliminary results indicate that the drag-prediction technique in a slightly revised form may be applicable to predict induced drag and wave drag at supersonic speeds.

Wong, Kent J.↗
NASA NTRS1998

Silicate Mineralogy of the Dust in the Inner Coma of Comet C/1995 01 (Hale-Bopp) Pre- and Post-Perihelion

We present 7.6 - 13.3 microns infrared (IR) spectrophotometry (R approx. = 180 - 350) of the 10 microns silicate emission from dust in the inner coma (i.e., within a diameter of 3in.) of comet C/1995 O1 (Hale-Bopp) at four temporal epochs from 1996 October through 1997 June during Hale-Bopp s approach to, arrival at, and recession from perihelion. The HIFOGS spectra at large heliocentric distances exhibit strong emission peaks from 9.9 - 10.1 microns and at 11.2 microns. The HIFOGS spectra of Hale-Bopp taken 1996 October 07 - 14 UT are identical in shape to the ISO SWS spectrum at 2.8 AU obtained on 1996 October 06 UT. Magnesium-rich olivine was unambiguously identified due to presence of the expected 11.2 microns peak along with the matching far-IR 18 microns, 23 microns, and 33 microns peaks in the ISO SWS spectrum. In contrast, to large heliocentric distances, we find that the silicate feature at small heliocentric distances (tau(sub lambda) less than or = 1.7 AU) exhibits strong peaks at 9.3 microns, 9.9 - 10.1 microns, and 11.2 microns, and weak at 10.5 microns and 11.8 microns. We will show that the dramatic increase of the 9.3 microns and 10.0 microns peaks close to perihelion leads to the hypothesis that there are two crystalline grain components with significantly different temperatures. The hotter mineral species (including olivines) radiate over a large range of heliocentric distances at detectable leve!s. The cooler mineral species (pyroxenes) radiate on the Wien side of the blackbody, too faint to detect in the mid-infrared spectra, until close to the sun when this species radiates on the Reyleigh-Jeans tail and becomes apparent. Decomposition of the observed silicate emission features into mineral components through comparison of the height and shape of the silicate feature ("Flux/cont") derived from the cometary spectra, to optical extinctions (Qext) derived from laboratory measurements of terrestrial silicate minerals and interplanetary dust particles (IDPs) is successful for a combination of warm grains (consisting of olivines, amorphous olivines, amorphous pyroxenes, and layer-lattice silicates) and cool grains (crystalline pyroxenes).

Wooden, Diane H.↗
NASA NTRSDate not supplied

Constraints on triple oxygen isotope kinetics

Triple oxygen isotope measurements have been used as tracers for classifying meteorites, as indicators of atmospheric chemistry and as a proxy for primary productivity among other uses. These utilities rely on the mass dependency of most chemical reactions: δ17O is proportional to δ18O by roughly a factor of 0.5. However,in detail it is known that mass-dependency factorsvary. Constraints on mass dependency are well established for equilibrium isotope effects, but similar constraints for kinetic isotope effects are lacking.Here, we provide constraints for isotope effects generated by unidirectional chemical reactions (i.e. kinetic isotope effects, KIEs). A simplified Monte Carlo model is used to estimatethe range of kinetic isotope effects. It is found that the range of KIEs exceeds the range of equilibrium isotope effects such that some mass dependent kinetic isotope effects could be mistaken for being mass-independent. For the16O-17O-18O system,Δ′17Ovariations as large 0.8‰ can be generated from a single reaction step. Two case studies from published literature, on the thermal decomposition of calcite (CaCO3) and brucite (Mg(OH)2), are used to test the extreme limits of the modeled results. Isotope fractionationsgenerated fromdensity functional theory models of the surface reaction steps are shownto match the published data. The fractionation models are strictly mass dependent thus this result suggests thermal decomposition of calcite is also mass dependent. Although oxygen is the focus here, our approach applies to any system with more than two isotopes.

J. A. Hayles↗
DOE OSTI2015

Deeply pseudoscalar meson production and Generalized Transversity Distributions

A longstanding goal in nuclear and particle physics has been to describe the three dimensional structure of the nucleon in terms of the quarks and gluon fields. Exclusive electron scattering at high momentum transfers Q^2 directly related to the Generalized Parton Distributions (GPDs). Most reactions studied, such as DVCS or vector meson electroproduction, are primarily sensitive to the chiral-even GPDs. Very little is known about the chiral-odd GPDs, except that H_T becomes the transversity function h_1 in the forward limit. It turns out that pseudoscalar meson electroproduction, and especially pi^0 and eta production, were identified as especially sensitive to the parton helicity-flip subprocesses. Dedicated experiments to study Deeply Virtual Meson Production have been carried out in Hall B at Jefferson Lab. The cross sections and asymmetries of the exclusive pseudoscalar meson electroproduction processes in a very wide kinematic range of Q^2, x_B and t have been measured with CLAS. The Generalized form factors H^pi,eta_T and E-bar^pi,eta_T were extracted directly form the experimental observables. These combined pi^0 and eta data will provide the way for the flavor decomposition of the transversity GPDs.

Kubarovsky, Valery↗
DOE OSTI2023

Manipulation of Scattering Spectra with Topology of Light and Matter

Structured lights, including beams carrying spin and orbital angular momenta, radially and azimuthally polarized vector beams, as well as spatiotemporal optical vortices, have attracted significant interest due to their unique amplitude, phase front, polarization, and temporal structures, enabling a variety of applications in optical and quantum communications, micromanipulation, and super-resolution imaging. In parallel, structured optical materials, metamaterials, and metasurfaces consisting of engineered unit cells—meta-atoms, opened new avenues for manipulating the flow of light and optical sensing. While several studies explored structured light effects on the individual meta-atoms, their shapes are largely limited to simple spherical geometries. However, the synergy of the structured light and complex-shaped meta-atoms has not been fully explored. Here, in this paper, the role of the helical wavefront of Laguerre–Gaussian beams in the excitation and suppression of higher-order resonant modes inside all-dielectric meta-atoms of various shapes, aspect ratios, and orientations, is demonstrated and the excitation of various multipolar moments that are not accessible via unstructured light illumination is predicted. The presented study elucidates the role of the complex phase distribution of the incident light in shape-dependent resonant scattering, which is of utmost importance in a wide spectrum of applications ranging from remote sensing to spectroscopy.

42 ENGINEERING↗
DOE OSTI2020

Applications of plasma-enhanced metalorganic chemical vapor deposition

The use of plasma enhancement for growth of III-V compound semiconductor materials by metalorganic chemical vapor deposition (MOCVD) is examined, to improve control of microstructure, develop understanding of the underlying growth mechanisms, and expand the range of materials combinations for photovoltaic and solid-state lighting applications. Whereas plasma is commonly used with group-IV materials, such as silicon, few studies have examined the impact of plasma-enhanced MOCVD (PE-MOCVD) for III-V materials growth. PE-MOCVD provides improved decomposition of metalorganic precursors, which is driven by hydrogen plasma to augment hydride reactions and thermal pyrolysis, but plasma generation requires low reactor pressure. We have demonstrated elemental Al films grown by PE-MOCVD, which show distinct crystallographic texturing, and assume epitaxial microstructure upon post-growth annealing. We also demonstrate PE-MOCVD of GaAs at temperatures as low as 300 °C. With increasing radio-frequency power, the GaAs growth rate shows a transition from power limited to mass-transport limited. PE-MOCVD grown Ga 0.5 In 0.5 P shows no detectable spontaneous atomic ordering, which offers a mechanism to form order/disorder unicompositional heterostructures, without temperature change or impurity incorporation. In its current implementation, PE-MOCVD grown films have shown microstructural degradation, that we attribute to direct plasma exposure during growth. Improvements in the system design and growth sequences are at the focus of on-going efforts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Monitoring of CoS 2 reactions using high-temperature XRD coupled with gas chromatography (GC)

High-temperature X-ray diffraction with concurrent gas chromatography (GC) was used to study cobalt disulfide cathode pellets disassembled from thermal batteries. When CoS 2 cathode materials were analyzed in an air environment, oxidation of the K(Br, Cl) salt phase in the cathode led to the formation of K 2 SO 4 that subsequently reacted with the pyrite-type CoS 2 phase leading to cathode decomposition between ~260 and 450 °C. Here, independent thermal analysis experiments, i.e. simultaneous thermogravimetric analysis/differential scanning calorimetry/mass spectrometry (MS), augmented the diffraction results and support the overall picture of CoS 2 decomposition. Both gas analysis measurements (i.e. GC and MS) from the independent experiments confirmed the formation of SO 2 off-gas species during breakdown of the CoS 2 . In contrast, characterization of the same cathode material under inert conditions showed the presence of CoS 2 throughout the entire temperature range of analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Formation of Fully Stoichiometric, Oxidation-State Pure Neptunium and Plutonium Dioxides from Molecular Precursors

Amidate-based ligands (N-(tert-butyl)isobutyramide, ITA) bind κ 2 to form homoleptic, 8-coordinate complexes with tetravalent 237 Np (Np(ITA) 4 , 1-Np) and 242 Pu (Pu(ITA) 4 , 1-Pu). These compounds complete an isostructural series from Th, U–Pu and allow for the direct comparison between many of the early actinides with stable tetravalent oxidation states by nuclear magnetic resonance (NMR) spectroscopy and single crystal X-ray diffraction (SCXRD). The molecular precursors are subjected to controlled thermolysis under mild conditions with the exclusion of exogenous air and moisture, facilitating the removal of the volatile organic ligands and ligand byproducts. The preformed metal–oxygen bond in the precursor, as well as the metal oxidation state, are maintained through the decomposition, forming fully stoichiometric, oxidation-state pure NpO 2 and PuO 2 . Powder X-ray diffraction (PXRD), scanning transmission electron microscopy (STEM), and energy dispersive X-ray spectroscopy (EDS) elemental mapping supported the evaluation of these high-purity materials. This chemistry is applicable to a wide range of metals, including actinides, with accessible tetravalent oxidation states, and provides a consistent route to analytical standards of importance to the field of nuclear nonproliferation, forensics, and fundamental studies.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2026

Integrated machine learning-molecular dynamics framework for electrolyte property prediction

Electrochemical stability windows determine the operating range of battery electrolytes, yet accurate prediction remains challenging because stability emerges from statistical ensembles of local solvation environments rather than single ground-state molecular structures. Traditional density functional theory calculations on energy-minimized clusters cannot capture the thermal variations in local coordination environments and geometries that govern decomposition, while SMILES-based machine learning methods lack explicit representation of three-dimensional solvation structure and ion pairing. Here, we introduce a structure-aware machine learning framework that predicts frontier orbital energies (HOMO and LUMO) directly from molecular dynamics-sampled solvation configurations, achieving sub-0.6 eV accuracy at computational costs 3–4 orders of magnitude lower than first-principles methods. Across twelve representative battery electrolytes, we demonstrate that solvent-separated and contact ion pairs exhibit strong size- and local chemistry dependent electronic stability, with variations in coordination shifts of HOMO or LUMO level by 2–3 eV, and that extended solvation structure and partially desolvated environment further modulate stability by up to 3 eV. By encoding the statistical nature of electrochemical failure through ensemble sampling of explicit solvation geometries, our approach enables high-throughput screening and rational design of next-generation battery electrolytes with mechanistic understanding of structure–property relationships.

Energy - Storage↗
NASA NTRS1991

A photoelectron-photoion coincidence study of H2O, D2O, and (H2O)2

The results of a detailed photoelectron-photoion coincidence (PEPICO) study of H2O and D2O are reported which provide insight into the unimolecular decomposition mechanisms of H2O(+) (B 2B2) and D2O(+) (B 2B2). Breakdown diagrams are presented for the mechanisms. The most significant observation is that at photon energies above the threshold for the formation of OH(+) or OD(+), a finite intensity of stable or metastable H2O(+) or D2O(+) survives for a temporal range of 10 microsec or more. Stable H2O(+) or D2O(+) may be attributed to B 2B2 - A 2A1 nonradiative relaxation followed by a given radiative process. Observation of stable H21O(+) and D2O(+) and the high branching ratios for H(+) and D(+) suggest that the formation of H(+) and D(+) via the H2O(+) (A 2A1)(D2O(+) (A 2A1)) state is a viable process.

Norwood, K.↗
NASA NTRS2010

Parameterizing Coefficients of a POD-Based Dynamical System

A method of parameterizing the coefficients of a dynamical system based of a proper orthogonal decomposition (POD) representing the flow dynamics of a viscous fluid has been introduced. (A brief description of POD is presented in the immediately preceding article.) The present parameterization method is intended to enable construction of the dynamical system to accurately represent the temporal evolution of the flow dynamics over a range of Reynolds numbers. The need for this or a similar method arises as follows: A procedure that includes direct numerical simulation followed by POD, followed by Galerkin projection to a dynamical system has been proven to enable representation of flow dynamics by a low-dimensional model at the Reynolds number of the simulation. However, a more difficult task is to obtain models that are valid over a range of Reynolds numbers. Extrapolation of low-dimensional models by use of straightforward Reynolds-number-based parameter continuation has proven to be inadequate for successful prediction of flows. A key part of the problem of constructing a dynamical system to accurately represent the temporal evolution of the flow dynamics over a range of Reynolds numbers is the problem of understanding and providing for the variation of the coefficients of the dynamical system with the Reynolds number. Prior methods do not enable capture of temporal dynamics over ranges of Reynolds numbers in low-dimensional models, and are not even satisfactory when large numbers of modes are used. The basic idea of the present method is to solve the problem through a suitable parameterization of the coefficients of the dynamical system. The parameterization computations involve utilization of the transfer of kinetic energy between modes as a function of Reynolds number. The thus-parameterized dynamical system accurately predicts the flow dynamics and is applicable to a range of flow problems in the dynamical regime around the Hopf bifurcation. Parameter-continuation software can be used on the parameterized dynamical system to derive a bifurcation diagram that accurately predicts the temporal flow behavior.

Kalb, Virginia L.↗