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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 NTRS1992

Research in computational fluid dynamics and analysis of algorithms

Recently, higher-order compact schemes have seen increasing use in the DNS (Direct Numerical Simulations) of the Navier-Stokes equations. Although they do not have the spatial resolution of spectral methods, they offer significant increases in accuracy over conventional second order methods. They can be used on any smooth grid, and do not have an overly restrictive CFL dependence as compared with the O(N(exp -2)) CFL dependence observed in Chebyshev spectral methods on finite domains. In addition, they are generally more robust and less costly than spectral methods. The issue of the relative cost of higher-order schemes (accuracy weighted against physical and numerical cost) is a far more complex issue, depending ultimately on what features of the solution are sought and how accurately they must be resolved. In any event, the further development of the underlying stability theory of these schemes is important. The approach of devising suitable boundary clusters and then testing them with various stability techniques (such as finding the norm) is entirely the wrong approach when dealing with high-order methods. Very seldom are high-order boundary closures stable, making them difficult to isolate. An alternative approach is to begin with a norm which satisfies all the stability criteria for the hyperbolic system, and look for the boundary closure forms which will match the norm exactly. This method was used recently by Strand to isolate stable boundary closure schemes for the explicit central fourth- and sixth-order schemes. The norm used was an energy norm mimicking the norm for the differential equations. Further research should be devoted to BC for high order schemes in order to make sure that the results obtained are reliable. The compact fourth order and sixth order finite difference scheme had been incorporated into a code to simulate flow past circular cylinders. This code will serve as a verification of the full spectral codes. A detailed stability analysis by Carpenter (from the fluid Mechanics Division) and Gottlieb gave analytic conditions for stability as well as asymptotic stability. This had been incorporated in the code in form of stable boundary conditions. Effects of the cylinder rotations had been studied. The results differ from the known theoretical results. We are in the middle of analyzing the results. A detailed analysis of the effects of the heating of the cylinder on the shedding frequency had been studied using the above schemes. It has been found that the shedding frequency decreases when the wire was heated. Experimental work is being carried out to affirm this result.

Gottlieb, David↗
NASA NTRS2006

Validation of a Pressure-Based Combustion Simulation Tool Using a Single Element Injector Test Problem

The traditional design and analysis practice for advanced propulsion systems, particularly chemical rocket engines, relies heavily on expensive full-scale prototype development and testing. Over the past decade, use of high-fidelity analysis and design tools such as CFD early in the product development cycle has been identified as one way to alleviate testing costs and to develop these devices better, faster and cheaper. Increased emphasis is being placed on developing and applying CFD models to simulate the flow field environments and performance of advanced propulsion systems. This necessitates the development of next generation computational tools which can be used effectively and reliably in a design environment by non-CFD specialists. A computational tool, called Loci-STREAM is being developed for this purpose. It is a pressure-based, Reynolds-averaged Navier-Stokes (RANS) solver for generalized unstructured grids, which is designed to handle all-speed flows (incompressible to hypersonic) and is particularly suitable for solving multi-species flow in fixed-frame combustion devices. Loci-STREAM integrates proven numerical methods for generalized grids and state-of-the-art physical models in a novel rule-based programming framework called Loci which allows: (a) seamless integration of multidisciplinary physics in a unified manner, and (b) automatic handling of massively parallel computing. The objective of the ongoing work is to develop a robust simulation capability for combustion problems in rocket engines. As an initial step towards validating this capability, a model problem is investigated in the present study which involves a gaseous oxygen/gaseous hydrogen (GO2/GH2) shear coaxial single element injector, for which experimental data are available. The sensitivity of the computed solutions to grid density, grid distribution, different turbulence models, and different near-wall treatments is investigated. A refined grid, which is clustered in the vicinity of the solid walls as well as the flame, is used to obtain a steady state solution which may be considered as the best solution attainable with the steady-state RANS methodology. From a design point of view, quick turnaround times are desirable; with this in mind, coarser grids are also employed and the resulting solutions are evaluated with respect to the fine grid solution.

Thakur, Siddarth↗
DOE OSTI2023

Robust charge-density-wave correlations in the electron-doped single-band Hubbard model

There is growing evidence that the hole-doped single-band Hubbard and t–J models do not have a superconducting ground state reflective of the high-temperature cuprate superconductors but instead have striped spin- and charge-ordered ground states. Nevertheless, it is proposed that these models may still provide an effective low-energy model for electron-doped materials. Here we study the finite temperature spin and charge correlations in the electron-doped Hubbard model using quantum Monte Carlo dynamical cluster approximation calculations and contrast their behavior with those found on the hole-doped side of the phase diagram. We find evidence for a charge modulation with both checkerboard and unidirectional components decoupled from any spin-density modulations. These correlations are inconsistent with a weak-coupling description based on Fermi surface nesting, and their doping dependence agrees qualitatively with resonant inelastic x-ray scattering measurements. Our results provide evidence that the single-band Hubbard model describes the electron-doped cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Aqueous electrolyte solutions with anion-bridged secondary solvation sheaths for highly efficient zinc metal batteries

Aqueous zinc metal batteries are low-cost electrochemical devices suitable for safe grid energy storage. However, water decomposition and Zn dendrite formation detrimentally affect their coulombic efficiency. Conventional aqueous electrolyte solutions, with a concentration around 1 M, are cost-effective and exhibit high bulk ionic conductivity but cannot form a stable solid electrolyte interphase. Water-in-salt and aqueous-organic hybrid electrolyte solutions can form robust solid electrolyte interphases, but they are not kinetically efficient and cost-effective. Here, to circumvent these issues, we design variously concentrated aqueous electrolyte solutions using several salts with different donor numbers to extend anion coordination into the secondary solvation sheath. We show that salt-derived anions with donor number > 18 enter the Zn2+ first solvation sheath, and ensure a strong binding energy between the Zn2+(H2O)5-anion nanometric clusters and water molecules in the secondary solvation sheath. In particular, 2 M aqueous electrolyte solutions containing fluorinated anions exhibit bulk ionic conductivities of 26-35 mS cm−1 at 25 °C and form a ZnF2-rich solid electrolyte interphase. When tested in Zn||NaV3O8·1.5H2O Swagelok cells, the best-performing electrolyte solution enables an average coulombic efficiency of 99.99% for 1,000 cycles at 1.5 mA cm−2, corresponding to an initial specific energy of 130 Wh kg−1 (based on the combined weight of the positive and negative electrodes).

25 ENERGY STORAGE↗
DOE OSTI2022

Understanding Proton Movement in [Fe-Fe] Hydrogenases

Nature uses specialized metalloenzymes to carry out small molecule activation reactions, including CO 2 fixation, O 2 activation, and proton reduction, with unparalleled efficiency, rates, and selectivity. The latter reactions are performed by hydrogenases, protein metallo-complexes that interconverts H 2 to protons and electrons (H 2 oxidation) and the reverse reaction (H 2 production) with incredibly low energy input and amazingly fast kinetics. Reproducing both the activity and efficiency of metalloenzymes in sustainable anthropogenic systems remains one of the “holy grails” of inorganic chemistry. However, identifying the precise molecular components responsible for these desirable properties has been challenging in the natural metalloenzymes, hindering efforts to develop analogous processes in synthetic compounds. Considering the inherent complexity of a metalloenzyme and the many interactions, both strong and weak, that contribute to the function of an enzyme, we have elected to model natural metalloenzymes on a biochemical platform. Towards this end, we have a developed structural, functional, and mechanistic mimic of the [Ni-Fe] hydrogenases within a robust protein scaffold, rubredoxin, to understand the influence of the secondary coordination environment on the metal center. This involved preparing a series of three rubredoxin constructs containing a single point mutation at Val positions and making the NMR chemical shift assignments for the paramagnetic (nickel-substituted) and non-paramagnetic (zinc-substituted) form. These physical studies were complemented with in silico molecular dynamic studies on proteins with [Fe-S] clusters to engineer new proton channels to test in vitro . To assist our search for new natural metalloprotein scaffolds within the vast number of sequenced genomes, we created a neural network-based program to identify proteins with specific metal-binding sites. These computational and physical studies with metalloenzymes provide direct insight into the fundamental chemical principles driving the natural systems and offer design principles for developing catalysts that utilize analogous principles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Coronal Physics and the Chandra Emission Line Project

With the launch of the Chandra X-ray Observatory, high resolution X-ray spectroscopy of cosmic sources has begun. Early, deep observations of three stellar coronal sources will provide not only invaluable calibration data, but will also give us benchmarks for plasma spectral modeling codes. These codes are to interpret data from stellar coronae, galaxies and clusters of galaxies. supernova remnants and other astrophysical sources, but they have been called into question in recent years as problems with understanding moderate resolution ASCA and EUVE data have arisen. The Emission Line Project is a collaborative effort to improve the models, with Phase 1 being the comparison of models with observed spectra of Capella, Procyon, and HR, 1099. Goals of these comparisons are (1) to determine and verify accurate and robust diagnostics and (2) to identify and prioritize issues in fundamental spectroscopy which will require further theoretical and/or laboratory work. A critical issue in exploiting the coronal data for these purposes is to understand the extent to which common simplifying assumptions (coronal equilibrium, time-independence, negligible optical depth) apply. We will discuss recent advances in our understanding of stellar coronae in this context.

Brickhouse, Nancy↗
NASA NTRS1996

Evaluation of Job Queuing/Scheduling Software: Phase I Report

The recent proliferation of high performance work stations and the increased reliability of parallel systems have illustrated the need for robust job management systems to support parallel applications. To address this issue, the national Aerodynamic Simulation (NAS) supercomputer facility compiled a requirements checklist for job queuing/scheduling software. Next, NAS began an evaluation of the leading job management system (JMS) software packages against the checklist. This report describes the three-phase evaluation process, and presents the results of Phase 1: Capabilities versus Requirements. We show that JMS support for running parallel applications on clusters of workstations and parallel systems is still insufficient, even in the leading JMS's. However, by ranking each JMS evaluated against the requirements, we provide data that will be useful to other sites in selecting a JMS.

Jones, James Patton↗
DOE OSTI2025

Leading Axion-Photon Sensitivity with NuSTAR Observations of M82 and M87

Here, we perform one of the most sensitive searches to date for the existence of ultralight axions using data from the NuSTAR telescope. We search for stellar axion production in the M82 starburst galaxy and the M87 central galaxy of the Virgo cluster and then the subsequent conversion into hard x-rays in the surrounding magnetic fields. We sum over the full stellar populations in these galaxies when computing the axion luminosity, and we account for the conversion of axions to photons by using magnetic field profiles in simulated IllustrisTNG analog galaxies. We show that analyzing NuSTAR data toward these targets between roughly 30 and 70 keV shows no evidence for axions and leads to robust constraints on the axion-photon coupling at the level of |𝑔𝑎⁢𝛾⁢𝛾| ≲ 7.8 × 10 −13 GeV −1 for 𝑚 𝑎 ≲ 10 −10 eV at 95% confidence.

Axions↗
NASA NTRS2012

EPE The Extreme Physics Explorer

The Extreme Physics Explorer (EPE) is a mission concept that will address fundamental and timely questions in astrophysics which are primary science objectives of IXO. The reach of EPE to the areas outlined in NASA RFI NNH11ZDA018L is shown as a table. The dark green indicates areas in which EPE can do the basic IXO science, and the light green areas where EPE can contribute but will not reach the full IXO capability. To address these science questions, EPE will trace orbits close to the event horizon of black holes, measure black hole spin in active galactic nuclei (AGN), use spectroscopy to characterize outflows and the environment of AGN, map bulk motions and turbulence in galaxy clusters, and observe the process of cosmic feedback where black holes inject energy on galactic and intergalactic scales. EPE gives up the high resolution imaging of IXO in return for lightweight, high TRL foil mirrors which will provide >20 times the effective area of ASTRO-H and similar spatial resolution, with a beam sufficient to study point sources and nearby galaxies and clusters. Advances in micro-calorimeters allow improved performance at high rates with twice the energy resolution of ASTRO-H. A lower TRL option would provide 200 times the area of ASTRO-H using a micro-channel plate optic (MCPO) and a deployable optical bench. Both options are in the middle range of RFI missions at between $600M and $1000M. The EPE foil optic has direct heritage to ASTRO-H, allowing robust cost estimates. The spacecraft is entirely off the shelf and introduces no difficult requirements. The mission could be started and launched in this decade to an L2 orbit, with a three-year lifetime and consumables for 5 years. While ASTRO-H will give us the first taste of high-resolution, non-dispersive X-ray spectroscopy, it will be limited to small numbers of objects in many categories. EPE will give us the first statistically significant samples in each of these categories.

Garcia, Michael↗
DOE OSTI2022

A preference for cold dark matter over Superfluid Dark Matter in local Milky Way data

There are many well-known correlations between dark matter and baryons that exist on galactic scales. These correlations can essentially be encompassed by a simple scaling relation between observed and baryonic accelerations, historically known as the Mass Discrepancy Acceleration Relation (MDAR). The existence of such a relation has prompted many theories that attempt to explain the correlations by invoking additional fundamental forces on baryons. The standard lore has been that a theory that reduces to the MDAR on galaxy scales but behaves like cold dark matter (CDM) on larger scales provides an excellent fit to data, since CDM is desirable on scales of clusters and above. However, this statement should be revised in light of recent results showing that a fundamental force that reproduces the MDAR is challenged by local Milky Way dynamics and rotation curve data between 5–18 kpc. In this study, we test this claim on the example of Superfluid Dark Matter. We find that a standard CDM model is preferred over a static superfluid profile assuming a steady-state Galactic disk and discuss the robustness of this conclusion to disequilibrium effects. This preference is due to the fact that the superfluid model over-predicts vertical accelerations, even while reproducing galactic rotation curves. Our results establish an important criterion that any dark matter model must satisfy within the Milky Way.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Ferromagnetic MnBi 4 Te 7 obtained with low-concentration Sb doping: A promising platform for exploring topological quantum states

The tuning of the magnetic phase, chemical potential, and structure is crucial to observe diverse exotic topological quantum states in Mn Bi 2 Te 4 (Bi 2 Te 3 ) m (m = 0–3). Here we show a ferromagnetic (FM) phase with a chiral crystal structure in Mn (Bi 1–x Sb x ) 4 Te 7 , obtained via tuning the growth conditions and Sb concentration. Unlike previously reported Mn (Bi 1–x Sb x ) 4 Te 7 , which exhibits FM transitions only at high Sb doping levels, our samples show FM transitions (T C = 13.5 K) at 15%–27% doping levels. Furthermore, our single-crystal x-ray-diffraction structure refinements find Sb doping leads to a chiral structure with the space group of P3, contrasted with the centrosymmetric $P\bar{3}m1$ crystal structure of the parent compound MnBi 4 Te 7 . Through angle-resolved photoemission spectroscopy measurements, we also demonstrated that the nontrivial band topology is preserved in the Sb-doped FM samples. Given that the nontrivial band topology of this system remains robust for low Sb doping levels, our success in making FM Mn(Bi 1–x Sb x ) 4 Te 7 with x = 0.15, 0.175, 0.2, and 0.27 paves the way for realizing the predicted topological quantum states, such as the axion insulator and Weyl semimetals. Additionally, we also observed magnetic glassy behavior in both antiferromagnetic MnBi 4 Te 7 and FM Mn (Bi 1–x Sb x )4 Te 7 samples, which we believe originates from cluster spin-glass phases coexisting with long-range antiferromagnetic/FM orders. Further, we have also discussed how the antisite Mn ions impact the interlayer magnetic coupling and how FM interlayer coupling is stabilized in this system.

36 MATERIALS SCIENCE↗
DOE OSTI2020

On the Robustness of Network Community Structure Under Addition of Edges

Communities represent important functional modules in networked systems. A key goal in preserving such communities is understanding their robustness under perturbations. Previous research has studied the impact of node removals and edge removals on the community structure. However, the impact of edge additions on the robustness of the community structure is relatively unknown. Edge additions or false positive edges may simulate measurement errors or external exceptional events that threaten the functionality of networked systems. Here, we study the impact of edge additions on the community structure using Lancichinetti-Fortunato-Radicchi (LFR) benchmark networks. We show that, for a fixed network size, the impact of edge additions is greater on networks with initially weak community structure than on networks with strongly clustered structures. In addition, we find that the perception of the impact is also dependent on the community detection algorithm used to uncover communities. In particular, we found that modularity-based methods such as Leiden and Louvain are less affected than information-theoretic and message passing-based methods such as Infomap and Label Propagation. Our results demonstrate that edge addition can (a) significantly impact the community structure of networks based on their initial conditions, and (b) the perception of the impact is dependent on the community detection algorithm used. We describe limitations, open challenges, and how this methodology can inform the design of resilient networked systems under edge additions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Templates for Risk Informed Assurance with Curvature Embeddings (TRACE)

We investigate recovery of geometric structure from networks embedded in manifolds with spatially varying curvature, extending the constant-curvature framework of Lubold et al. (2023). Our work supports cascade risk assessment in critical infrastructure through the Templates for Risk-informed Assurance with Curvature Embeddings (TRACE) framework. Simulations on a bi-modal Gaussian surface show that constant-curvature methods yield weighted averages shaped by clique patterns, while hierarchical clustering identifies distinct regimes. Localized estimation, however, reveals boundary contamination in transitional regions. To address heterogeneity, we develop distance metrics for graphs with edge and node features, proving their metric validity, and validate them via deterministic graph generation from canonical tilings. We further propose a diffusion-based anomaly detection approach that treats networks as glued manifolds, using curvature discontinuities to detect structural anomalies. Employing the carré-du-champ operator and scalar curvature, we achieve robust anomaly discrimination, demonstrated on the Singapore Water Treatment (SWaT) dataset with joint network-traffic and sensor features. Integration with TRACE reveals how curvature shapes cascade dynamics: positive curvature impedes, while negative curvature accelerates propagation. This geometric perspective provides interpretable risk metrics and visualization tools for critical infrastructure managers. While full validation remains ongoing, our contributions establish a rigorous foundation for geometric analysis of network resilience and cascade vulnerability.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2000

Coronal Physics and the Chandra Emission Line Project

With the launch of the Chandra X-ray Observatory, high resolution X-ray spectroscopy of cosmic sources has begun. Early, deep observations of three stellar coronal sources Capella, Procyon, and HR 1099 are providing not only invaluable calibration data, but also benchmarks for plasma spectral models. These models are needed to interpret data from stellar coronae, galaxies and clusters of galaxies, supernova, remnants and other astrophysical sources. They have been called into question in recent years as problems with understanding low resolution ASCA and moderate resolution Extreme Ultraviolet Explorer Satellite (EUVE) data have arisen. The Emission Line Project is a collaborative effort, to improve the models, with Phase I being the comparison of models with observed spectra of Capella, Procyon, and HR 1099. Goals of these comparisons are (1) to determine and verify accurate and robust diagnostics and (2) to identify and prioritize issues in fundamental spectroscopy which will require further theoretical and/or laboratory work. A critical issue in exploiting the coronal data for these purposes is to understand the extent, to which common simplifying assumptions (coronal equilibrium, negligible optical depth) apply. We will discuss recent, advances in our understanding of stellar coronae, in this context.

Brickhouse, N. S.↗
DOE OSTI2023

Covariance Shaping Over Riemannian Manifolds for Massive MIMO Communication

Acquiring accurate instantaneous channel state information (CSI) is a challenging aspect of massive multi-input multi-output (MIMO) communication. Utilizing statistical information, such as channel covariance matrix, to design statistical beamforming vectors is robust when compared to instantaneous CSI. In this paper, we propose a novel MIMO covariance shaping scheme over Riemannian manifolds. It serves as an effective statistical beamforming solution to a number of close proximity user equipment (UE) that are undergoing substantial channel correlation. Proposed algorithm exploits the Hermitian positive definite nature of covariance matrices lying over Riemannian manifold. We introduce Wasserstein distance function as a Riemannian metric to measure distances between channel covariance matrices. Furthermore, K-means clustering technique is utilized to effectively identify the optimal shape of effective optimal covariance matrices. Our findings suggest that maximizing the geodesic distance between covariance matrices ultimately leads to a corresponding increase in the network throughput, as determined by the beamforming vector used to shape the covariance matrices. Simulation results validate that the proposed solution converges faster than Euclidean-based state-of-the-art, while maintaining the same computational complexity. Finally, the sum rate performance asymptotically achieves full capacity for two-UE case and more than 96% of the upper bound exhaustive search benchmark for multi-UE scenario.

42 ENGINEERING↗
NASA NTRS1997

Second Evaluation of Job Queuing/Scheduling Software

The recent proliferation of high performance workstations and the increased reliability of parallel systems have illustrated the need for robust job management systems to support parallel applications. To address this issue, NAS compiled a requirements checklist for job queuing/scheduling software. Next, NAS evaluated the leading job management system (JMS) software packages against the checklist. A year has now elapsed since the first comparison was published, and NAS has repeated the evaluation. This report describes this second evaluation, and presents the results of Phase 1: Capabilities versus Requirements. We show that JMS support for running parallel applications on clusters of workstations and parallel systems is still lacking, however, definite progress has been made by the vendors to correct the deficiencies. This report is supplemented by a WWW interface to the data collected, to aid other sites in extracting the evaluation information on specific requirements of interest.

Jones, James Patton↗
NASA NTRS2019

A Radar Investigation of Precipitation Properties During Discrepancies Between GOES-16 GLM and LMA Observed Flash Rates in the Skyline Alabama Supercell of 22 April 2017

Conclusions: GLM (Geostationary Lightning Mapper) flash rates were 2 to 5 times lower than LMA (Lightning Mapping Array) in an Alabama supercell that was tracked using a combination of GLM flash initiation density and VIL (Vertically Integrated Liquid); Since most lightning was initiating at 8-9 kilometers (and not at low levels) according to LMA, flash height does not appear to be a primary factor in low GLM flash rates; When (LMA-GLM) flash rate differences were largest, the LMA observed flash areas were relatively small (and vice versa); Flash size may be a primary factor in low GLM flash rates due to detectability and/or flash clustering issues with small flashes within the coarse 8 kilometers by 8 kilometers resolution; High cloud liquid water droplet concentrations were inferred indirectly from riming necessary for large radar MESH (Maximum Expected Size of Hail), VIL and hail/graupel volumes. High cloud water droplet concentrations in supercells may decrease GLM detection efficiency due to optical extinction of near IR (near Infrared) emitted by lightning as it moves through cloud; Despite large flash rate differences, GLM & LMA lightning jumps during robust supercell generally agreed with each other and radar trends in HID (Radar Reflectivity and Hydrometeor Identification), MESH and VIL.However, more LMA jumps (than GLM) in developing supercell and more GLM jumps (than LMA) in weak to decaying supercell. Future work: improve GLM tracking.

GLM↗
DOE OSTI2021

Imaging antiferromagnetic domain fluctuations and the effect of atomic scale disorder in a doped spin-orbit Mott insulator

Correlated oxides can exhibit complex magnetic patterns. Understanding how magnetic domains form in the presence of disorder and their robustness to temperature variations has been of particular interest, but atomic scale insight has been limited. We use spin-polarized scanning tunneling microscopy to image the evolution of spin-resolved modulations originating from antiferromagnetic (AF) ordering in a spin-orbit Mott insulator perovskite iridate Sr 3 Ir 2 O 7 as a function of chemical composition and temperature. We find that replacing only several percent of lanthanum for strontium leaves behind nanometer-scale AF puddles clustering away from lanthanum substitutions preferentially located in the middle strontium oxide layer. Thermal erasure and reentry into the low-temperature ground state leads to a spatial reorganization of the AF puddles, which nevertheless maintain scale-invariant fractal geometry in each configuration. Our experiments reveal multiple stable AF configurations at low temperature and shed light onto spatial fluctuations of the AF order around atomic scale disorder in electron-doped Sr 3 Ir 2 O 7 .

36 MATERIALS SCIENCE↗