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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
DOE OSTI2023

Impedance-Based Detection of NO 2 Using Ni-MOF-74: Influence of Competitive Gas Adsorption

Chemically robust, low-power sensors are needed for the direct electrical detection of toxic gases. Metal–organic frameworks (MOFs) offer exceptional chemical and structural tunability to meet this challenge, though further understanding is needed regarding how coadsorbed gases influence or interfere with the electrical response. To probe the influence of competitive gases on trace NO 2 detection in a simulated flue gas stream, a combined structure–property study integrating synchrotron powder diffraction and pair distribution function analyses was undertaken, to elucidate how structural changes associated with gas binding inside Ni-MOF-74 pores correlate with the electrical response from Ni-MOF-74-based sensors. Data were evaluated for 16 gas combinations of N 2 , NO 2 , SO 2 , CO 2 , and H 2 O at 50 °C. Fourier difference maps from a rigid-body Rietveld analysis showed that additional electron density localized around the Ni-MOF-74 lattice correlated with large decreases in Ni-MOF-74 film resistance of up to a factor of 6 × 10 3 , observed only when NO 2 was present. These changes in resistance were significantly amplified by the presence of competing gases, except for CO 2 . Without NO 2 , H 2 O rapidly (<120 s) produced small (1–3×) decreases in resistance, though this effect could be differentiated from the slower adsorption of NO 2 by the evaluation of the MOF’s capacitance. Furthermore, samples exposed to H 2 O displayed a significant shift in lattice parameters toward a larger lattice and more diffuse charge density in the MOF pore. Evaluating the Ni-MOF-74 impedance in real time, NO 2 adsorption was associated with two electrically distinct processes, the faster of which was inhibited by competitive adsorption of CO 2 . Together, this work points to the unique interaction of NO 2 and other specific gases (e.g., H 2 O, SO 2 ) with the MOF’s surface, leading to orders of magnitude decrease in MOF resistance and enhanced NO2 detection. Finally, understanding and leveraging these coadsorbed gases will further improve the gas detection properties of MOF materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

An experimental trace gas investigation of fluid transport and mixing in a circular-to-rectangular transition duct

An ethylene trace gas technique was used to map out fluid transport and mixing within a circular-to-rectangular transition duct. Ethylene gas was injected at several points in a cross stream plane upstream of the transition duct. Ethylene concentration contours were determined at several cross stream measurement planes spaced axially within the duct. The flow involved a uniform inlet flow at a Mach number level of 0.5. Statistical analyses were used to quantitatively interpret the trace gas results. Also, trace gas data were considered along with aerodynamic and surface flow visualization results to ascertain transition duct flow phenomena. Convection of wall boundary layer fluid by vortices produced regions of high total pressure loss in the duct. The physical extent of these high loss regions is governed by turbulent diffusion.

Reichert, B. A.↗
NASA NTRS2020

Inter-species molecular attraction effect in the development of a two-species mixing layer

Simulations of fluid mixing occurring at high-pressures mandate the use of real-fluid equations of state to capture the effect of boh intermolecular repulsive forces and attractive forces which are neglected in perfect gases. Dedicated mixing rules account for these forces by providing a generic mapping of the mixture state-space onto a pure fluid domain. However, the specific inter-species molecular forces depend on the particular characteristics of the molecular pairs under consideration, and typically require the knowledge of binary interaction coefficients k_{αβ}. The impact of k_{αβ} on a flow field is as of now unclear; further, k_{αβ} is unknown for many molecular pairs and when unknown, set to be null. This study addresses the impact of k_{αβ} on the temporal evolution of a real-fluid mixing layer and uses Direct Numerical Simulation (DNS) to explore this impact. The results show differences between augmented attraction (k_{αβ}<0) and diminished attraction (k_{αβ}>0), affecting both fluid dynamics and diffusion processes. Specifically, in a binary mixing layer, it is observed that augmented attraction leads to delayed transition and mixing layer growth, manifested in the momentum layer thickness. The fractal dimension, which is a manifestation of interface corrugation, is calculated. These results provide an hitherto undocumented mechanism affecting the development of mixing layers.

Banuti, Daniel↗
DOE OSTI2023

In Situ Raman Mapping of Si Island Electrodes and Stress Modeling as a Function of Lithiation and Size

Si is known for cracking and delamination during electrochemical cycling of a battery due to the large volume change associated with Li insertion and extraction. However, it has been found experimentally that patterned Si island electrodes that are 200 nm thick and less than 7 μm wide can deform in a purely elastic manner. Inspired by this, we performed in situ Raman stress characterization of model poly-crystalline Si island electrodes using an electrochemical cell coupled with an immersion objective lens and designed for a short working distance. A 5 μm wide Si island electrode showed a parabolic stress profile during lithiation, while for a 15 μm Si island electrode, a stress plateau in the center of the electrode was observed. A continuum model with coupled electro-chemo-mechanical (ECM) physics was established to understand the stress measurement. A qualitative agreement was reached between modeling and experimental data, and the critical size effect could be explained by the Li diffusive flux as governed by competition between the Li concentration and hydrostatic stress gradients. Below the critical size, the stress gradient drives Li toward the edges, where the electrode volume is free to expand, while above the critical size, the stress plateau inhibits Li diffusion to the edge and forces destructive stress relief by cracking. Furthermore, this work represents a promising methodology for in situ characterization of ECM coupling in battery electrodes, with suggestions provided for further improvement.

25 ENERGY STORAGE↗
DOE OSTI2025

Nonideal stability analysis of differentially rotating plasmas with global curvature effects

The linear stability of global nonaxisymmetric modes in differentially rotating, magnetized, nonideal plasma is critical to classifying turbulence and transport phenomena. We investigate the competition between the local magneto-rotational instability (MRI) and the magneto-curvature instability (MCI)—a distinct nonaxisymmetric low-frequency curvature-driven global branch that appears alongside MRI. Here, to accomplish this, we developed a nonideal global spectral method, which is validated against NIMROD code simulations. This spectral approach allows for the direct derivation of an extended effective potential formalism and a resistive Alfvénic resonance condition, providing a framework for direct analysis of energy contributions and confinement mechanisms. Our study reveals that the global, low-frequency MCI persists at low magnetic Reynolds numbers (Rm), whereas the localized, high-frequency MRI is stabilized by diffusive broadening of its structure around its Alfvénic resonances. Consequently, we identify the global MCI branch as the primary onset mechanism for nonaxisymmetric magnetohydrodynamic instability in systems with finite curvature, e.g., astrophysical rotators. We establish distinct parameter regimes for mode dominance: MCI prevails in geometrically moderate-thickness disks with intermediate curvature and radial gaps, while MRI dominates in thin, low-curvature disks with large radial gaps. Mode competition is also highly sensitive to the flow profile, particularly vorticity and its gradient, with nonuniform shear profiles exhibiting more robust instability due to flow curvature (i.e., the second derivative of the flow profile) and shear contributions. A key outcome is the development of spectral diagrams derived from the global spectral method. These diagrams comprehensively map dominant instabilities and their characteristics, offering a predictive tool for critical onset parameters (i.e., flow curvature, magnetic field, and Rm) and facilitating the interpretation of experimental and simulation results. Notably, these diagrams demonstrate that the global MCI is generally the sole unstable mode at the initial onset of nonaxisymmetric instability.

Haywood, Alexander [Princeton Univ., NJ (United St↗
NASA NTRS1987

A geostationary imaging spectrometer TOMS instrument

One design for a geostationary Total Ozone Mapping Spectrometer (TOMS) with many desirable features is an imaging spectrometer. A preliminary study makes use of a 0.25 m Czerny-Turner spectrometer with which the Earth is imaged on a charge-coupled device (CCD) in dispersed light. The wavelength is determined by a movable grating which can be set arbitrarily by ground control. The signal integration time depends on wavelength but this system allows arbitrary timing by command. Special circumstances such as a requirement to track a low-lying sulfur dioxide cloud or a need to discriminate high level ozone from total ozone at midlatitudes could be obtained by adding a particular wavelength to the normally pre-programmed time sequence. The incident solar irradiance is measured by deploying a diffuser plate in the field of view. Individual detector elements correspond to scene elements in which the several wavelengths are serially sampled and the Earth radiance is compared to the incident sunlight. Thus the problem of uncorrelated drift of multiple detectors is removed.

Krueger, Arlin J.↗
DOE OSTI2020

On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events

Abstract Machine learned force fields typically require manual construction of training sets consisting of thousands of first principles calculations, which can result in low training efficiency and unpredictable errors when applied to structures not represented in the training set of the model. This severely limits the practical application of these models in systems with dynamics governed by important rare events, such as chemical reactions and diffusion. We present an adaptive Bayesian inference method for automating the training of interpretable, low-dimensional, and multi-element interatomic force fields using structures drawn on the fly from molecular dynamics simulations. Within an active learning framework, the internal uncertainty of a Gaussian process regression model is used to decide whether to accept the model prediction or to perform a first principles calculation to augment the training set of the model. The method is applied to a range of single- and multi-element systems and shown to achieve a favorable balance of accuracy and computational efficiency, while requiring a minimal amount of ab initio training data. We provide a fully open-source implementation of our method, as well as a procedure to map trained models to computationally efficient tabulated force fields.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Long-term changes in the total ozone mapping spectrometer relative to world primary standard Dobson spectrometer 83

The stability of the calibration of the Nimbus 7 solar backscatter UV (SBUV) and total ozone mapping spectrometer (TOMS) instruments by comparing their ozone measurements with those made by a single, very stable Dobson instrument: the world primary standard Dobson spectrometer number 83. Measurements of ozone made with instrument 83 at Mauna Loa observatory in eight summers between 1979 and 1989 were compared with coincident TOMS ozone measurements. The comparison shows that relative to instrument 83, ozone measured by TOMS (and SBUV) was stable between 1979 and approximately 1983, had decreased by 3 percent by 1986, and had decreased by almost 7 percent by 1989. A similar time dependence is seen when data from an ensemble of 39 Dobson stations throughout the world is compared with TOMS over the period 1979-1987. The most likely reason for the relative drift is that the diffuser plate used by both SBUV and TOMS to measure solar flux has suffered an uncorrected wavelength-dependent degradation, with most of the degradation occurring after 1983. The recently released version 6 TOMS data, corrected using the internal 'pair justification' technique, show almost no drift relative to Dobson instrument 83. Accurate measurements of long-term global ozone change will require a coherent system incorporating both ground-based and satellite-based ozone measurements.

Mcpeters, Richard D.↗
NASA NTRS1990

Starburst outflows from nearby galaxies

Starburst outflows from NGC 5461, 1569 and M82 are discussed. The Sc I galaxy, M101, is reknowned for the kpc-size superassociations of star clusters and HII regions that dominate its spiral arms. NGC 5461 is one of the brightest of these superassociations, rivaling the Large Magellanic Cloud in H alpha luminosity. The NGC 5461 superassociation is dominated by a single unresolved HII region of outstanding luminosity (approx. 1000 Orion nebulae). Detailed examination of corresponding continuum images indicates that only the southern plume has any sort of stellar counterpart. The other plumes are clearly diffuse with no underlying hot stars. An image of NGC 1569 is discussed. Besides showing the peculiar arm noted by Zwicky (1971) and the filamentary extensions to the North and South (as noted by Hodge 1974), this image also reveals two arc-like features of diffuse ionized gas to the South. Both arcs are concentric with the bright center of the galaxy - where the super star clusters, A and B are located. The inner arc (Arc 1) appears to follow the same curve as the SW arm thus suggesting that the two features represent limb-brightened fragments of vast superbubble that was blown out by a central starburst sometime in the past. As the classic starburst galaxy, M82 displays all the luminous hallmarks of intense high-mass star formation and outflow activity. The diffuse H alpha and x ray emitting gas along the minor axis provides especially good evidence for a bipolar outflow of hot gas which is shock heating the swept-up interstellar medium (ISM) to temperatures of approx. 10(exp 4) K. An image shows the H alpha emission within the disk and along the minor axis. Another image shows the same field in the light of near-infrared. Both figures are based on charge coupled device images taken with the McGraw-Hill 1.3 m telescope (Waller 1989). The longer wavelength emission clearly shows a more extended morphology along the major axis. The morphological discrepancy is most likely due to the greater obscuration by dust suffered by the H alpha photons. A third image shows the map of visual extinction that researchers derive from a pixel-by-pixel comparison of the (SIII) and H alpha fluxes. The greatest extinctions are evident along an arc that includes two especially obscured regions on opposite sides of the bursting nucleus.

Waller, William H.↗
NASA NTRS2002

Dynamics of Quantum Adiabatic Evolution Algorithm for Number Partitioning

We have developed a general technique to study the dynamics of the quantum adiabatic evolution algorithm applied to random combinatorial optimization problems in the asymptotic limit of large problem size n. We use as an example the NP-complete Number Partitioning problem and map the algorithm dynamics to that of an auxiliary quantum spin glass system with the slowly varying Hamiltonian. We use a Green function method to obtain the adiabatic eigenstates and the minimum exitation gap, gmin = O(n2(sup -n/2)), corresponding to the exponential complexity of the algorithm for Number Partitioning. The key element of the analysis is the conditional energy distribution computed for the set of all spin configurations generated from a given (ancestor) configuration by simultaneous flipping of a fixed number of spins. For the problem in question this distribution is shown to depend on the ancestor spin configuration only via a certain parameter related to the energy of the configuration. As the result, the algorithm dynamics can be described in terms of one-dimensional quantum diffusion in the energy space. This effect provides a general limitation of a quantum adiabatic computation in random optimization problems. Analytical results are in agreement with the numerical simulation of the algorithm.

Smelyanskiy, Vadius↗
NASA NTRS2002

Dynamics of Quantum Adiabatic Evolution Algorithm for Number Partitioning

We have developed a general technique to study the dynamics of the quantum adiabatic evolution algorithm applied to random combinatorial optimization problems in the asymptotic limit of large problem size n. We use as an example the NP-complete Number Partitioning problem and map the algorithm dynamics to that of an auxiliary quantum spin glass system with the slowly varying Hamiltonian. We use a Green function method to obtain the adiabatic eigenstates and the minimum excitation gap. g min, = O(n 2(exp -n/2), corresponding to the exponential complexity of the algorithm for Number Partitioning. The key element of the analysis is the conditional energy distribution computed for the set of all spin configurations generated from a given (ancestor) configuration by simultaneous flipping of a fixed number of spins. For the problem in question this distribution is shown to depend on the ancestor spin configuration only via a certain parameter related to 'the energy of the configuration. As the result, the algorithm dynamics can be described in terms of one-dimensional quantum diffusion in the energy space. This effect provides a general limitation of a quantum adiabatic computation in random optimization problems. Analytical results are in agreement with the numerical simulation of the algorithm.

Smelyanskiy, V. N.↗
NASA NTRS2013

Mineralogical Composition of the Different Types of Bright Deposits on Vesta

VIR-MS, Dawn's Visible and Infrared Mapping Spectrometer, obtained hyperspectral images of a wide part of Vesta's surface at a variety of spatial resolutions [1]. Vesta spectra are similar to those of the howardite-eucrite-diogenite (HED) meteorites. Moreover, they are characterized by the two iron-bearing pyroxene bands at 0.9 (band I) and 1.9 microns (band II). Vesta surface's is dominated by eucrite/howardite with some diogenitic regions situated in the southern hemisphere near the Rheasilvia basin [2]. The surface is heavily craterized and impacts can expose fresh material, thus generating the Bright Material Deposits (BMD) observed within and surrounding certain craters. BMD can be classified into six different types based on their morphological characteristics: Crater Wall/Scarp Material (CWM), Radial Material (RM), Slope Material (SM), Patchy Material (PM), Spot Material (SpM) and Diffuse Plains Material (DPM) [3]. The most widespread BMD are CWM, SM and RM. CWM, SM, RM originate from impacts. CWM is situated on the edge of the craters. Mass wasting from the crater walls and generates the SM, while RM is associated with the ejecta of the craters [4]. BMD are characterized by albedo greater than that of the vestan average, 0.38 [5]. Therefore the different types of deposits present distinct levels of reflectance respect to the Surrounding Regions (SR), in particular: the CWM and SM is approx.40% brighter, the RM is approx.30- 40% brighter; the SpM is about 20-25% brighter and the PM is about 20% brighter. Near the edge of the Rheasilvia basin it is possible to find some extremely bright areas ~80% brighter than the vestan average [6].

Zambon, F.↗
DOE OSTI2022

Influence of Fault Architecture on Induced Earthquake Sequence Evolution Revealed by High-Resolution Focal Mechanism Solutions

The increasing seismicity and improved seismic observation network in recent years provide an opportunity to explore factors that influence the triggering processes, spatiotemporal evolution, and maximum magnitude of induced sequences. We map the fault architecture and stress state of four induced sequences in Oklahoma to determine their influence on the seismicity. We systematically relocate the earthquakes and compute hundreds of focal mechanisms of small to medium events (1.0 < M < 5.1) using various techniques, including machine learning, for the Guthrie, Woodward, Cushing, and Fairview sequences. The detailed fault geometry and spatiotemporal evolution of seismicity and stress states reveal different dominant driving forces for each sequence. In Cushing and Fairview (largest event ≥M5.0), the main fault structures are near-vertical narrow strike-slip faults, with most of the small earthquake fault planes optimally oriented. The two sequences exhibit discontinuous temporal migration but strong earthquake self-driven rupture growth. In Guthrie and Woodward (largest event <M5.0), the two sequences show more complex diffuse fault structures with varying dipping angles along depth. The inverted focal mechanisms show a mix of strike-slip faulting and normal faulting in both sequences, and the normal faulting events are less optimally oriented than strike-slip events. The two sequences are dominated by continuous diffusive migration in time driven by pore pressure propagation. The above results suggest that fault architecture and stress state influence sequence evolution, major driving forces, and possibly maximum magnitude.

58 GEOSCIENCES↗
NASA NTRS1995

Rapid Numerical Simulation of Viscous Axisymmetric Flow Fields

A two-dimensional Navier-Stokes code has been developed for rapid numerical simulation of axisymmetric flow fields, including flow fields with an azimuthal velocity component. The azimuthal-invariant Navier-Stokes equations in a cylindrical coordinate system are mapped to a general body-fitted coordinate system, with the streamwise viscous terms then neglected by applying the thin-layer approximation. Turbulence effects are modeled using an algebraic model, typically the Baldwin-Lomax turbulence model, although a modified Cebeci-Smith model can also be used. The equations are discretized using central finite differences and solved using a multistage Runge-Kutta algorithm with a spatially varying time step and implicit residual smoothing. Results are presented for calculations of supersonic flow over a waisted body-of-revolution, transonic flow through a normal shock wave in a straight circular duct of constant cross sectional area, swirling supersonic (inviscid) flow through a strong shock in a straight radial duct, and swirling subsonic flow in an annular-to-circular diffuser duct. Comparisons between computed and experimental results are in fair to good agreement, demonstrating that the viscous code can be a useful tool for practical engineering design and analysis work.

Tweedt, Daniel L.↗
DOE OSTI2023

Storage and Diffusion of Carbon and Nitrogen in Crustal Materials

Nitrogen is a primary constituent of Earth’s atmosphere and an essential component of many biological processes. Recent developments in understanding N incorporation into silicate minerals suggest that the solid earth and lithosphere could provide a substantial reservoir for the planetary N budget. Furthermore, determining the concentration and distribution of low abundances of N in silicates presents a significant challenge in microanalysis. We tested capabilities for high spatial resolution quantification of low levels of N using EPMA with the goal of developing standards to be used in coupled N and noble gas analyses of silicate minerals. We investigated the concentration and distribution of N in a suite of ammonium-bearing silicate minerals that reflect the dominant N-bearing phases of the lithosphere: tobelite, buddingtonite, ammonioleucite, tsaregorodtsevite, and hyalophane. These minerals form during NH 4 -rich alteration of K-bearing silicate minerals, and the bonding environment of N in each mineral is likely to differ based on crystal structure. Using an optimized analytical routine for N quantification enables sensitivity approaching 0.02 weight% N and high-resolution quantitative mapping of sub-micron variations in N contents.

58 GEOSCIENCES↗
DOE OSTI2024

Nature of the diffuse emission sources in the H i supershell in the galaxy IC 1613

ABSTRACT We present a study of the nearby low-metallicity dwarf galaxy IC 1613, focusing on the search for massive stars and related feedback processes, as well as for faint supernova remnants (SNR) in late stages of evolution. We obtained the deepest images of IC 1613 in the narrow-band H α, He ii and [S ii] emission lines and new long-slit spectroscopy observations using several facilities (6-m BTA, 2.5m SAI MSU, and 150RTT telescopes), in combination with the multiwavelength archival data from MUSE/VLT, VLA, XMM–Newton, and Swift/XRT. Our deep narrow-band photometry identifies several faint shells in the galaxy, and we further investigate their physical characteristics with the new long-slit spectroscopy observations and the archival multiwavelength data. Based on energy balance calculations and assumptions about their possible nature, we propose that one of the shells is a possible remnant of a supernova explosion. We study five out of eight Wolf–Rayet (WR) star candidates previously published for this galaxy using the He ii emission line mapping, MUSE/VLT archival spectra, and new long-slit spectra. Our analysis discards the considered WR candidates and finds no new ones. We found P Cyg profiles in H α line in two stars, which we classify as Luminous Blue Variable (LBV) star candidates. Overall, the galaxy IC 1613 may have a lower rate of WR star formation than previously suggested.

Astronomy & Astrophysics↗
DOE OSTI2021

SDSS-IV MaNGA: the physical origin of off-galaxy H α blobs in the local Universe

ABSTRACT H α blobs are off-galaxy emission-line regions with weak or no optical counterparts. They are mostly visible in H α line, appearing as concentrated blobs. Such unusual objects have been rarely observed and studied, and their physical origin is still unclear. We have identified 13 H α blobs in the public data of MaNGA survey, by visually inspecting both the optical images and the spatially resolved maps of H α line for ∼4600 galaxy systems. Among the 13 H α blobs, 2 were reported in previously MaNGA-based studies and 11 are newly discovered. This sample, though still small in size, is by far the largest sample with both deep imaging and integral field spectroscopy. Therefore, for the first time we are able to perform statistical studies to investigate the physical origin of H α blobs. We examine the physical properties of these H α blobs and their associated galaxies, including their morphology, environments, gas-phase metallicities, kinematics of ionized gas, and ionizing sources. We find that the H α blobs in our sample can be broadly divided into two groups. One is associated with interacting/merging galaxy systems, of which the ionization is dominated by shocks or diffuse ionized gas. It is likely that these H α blobs used to be part of their nearby galaxies, but were stripped away at some point due to tidal interactions. The other group is found in gas-rich systems, appearing as low-metallicity star-forming regions that are visually detached from the main galaxy. These H α blobs could be associated with faint discs, spiral arms, or dwarf galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Interpretable Deep Learning for Advancing Field-Enhanced Catalysis

This DOE Early Career project developed a physics-informed, interpretable AI-and-modeling framework to understand and exploit electric-field effects in heterogeneous catalysis, with ammonia cracking and synthesis as a representative pathway. The team built and validated methods to map local electric fields on metal surfaces and nanoparticles, showing that low-coordination features (tips/edges/corners) can concentrate fields by several-fold relative to flat facets. Using DFT-generated datasets, the project created physics-guided machine learning models that rapidly predict local electric fields and field-dependent adsorption energetics with near-DFT accuracy while reducing computational cost by orders of magnitude. These predictions were integrated with microkinetic modeling to quantify how field-dipole interactions reshape reaction energetics and mechanisms, enabling large increases in predicted catalytic rates and substantial reductions in operating temperature under favorable field conditions. To accelerate discovery of earth-abundant catalysts, the project combined interpretable ML screening (with electronic-structure descriptors identified as key drivers) with a generative inverse-design workflow based on diffusion models and physics constraints. The resulting closed-loop approach, linking simulation, mechanistic modeling, and AI, provides reusable tools and datasets for designing catalysts and operating conditions in field-enhanced catalysis, with broad relevance to electrostatic catalysis, plasma catalysis, electrocatalysis, and other energy-related chemical transformations.

30 DIRECT ENERGY CONVERSION↗