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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 OSTI2025

Nonlinear Scaling of Water–Ion Interactions and Dynamics in Alkaline Solutions

Water-ion interactions govern many solvent properties critical to solution-phase chemistry and the behavior of liquid water. The water-ion interactions in alkaline conditions were probed using two-dimensional infrared spectroscopy (2D IR), small-angle x-ray scattering (SAXS), and nuclear magnetic resonance spectroscopy (NMR). Energy transfer between the donor molecule KSeCN, used as a 2D IR probe, and the acceptor molecule NaOD was used to track the average separation distance of ions in a D 2 O solution, while SAXS measurements showed effects in the bulk D 2 O solvent. Here, we observe consistent nonlinear scaling in the SeCN - and OD - average separation distance as a function of NaOD concentration while bulk solution D 2 O-to-D 2 O average separation distance remained highly linear. Ultrafast measurements of solution dynamics via 2D IR and polarization-selective pump-probe spectroscopy show consistent scaling in correlation times as a function of concentration. These results suggests that the SeCN - and OD - anions participate in a water-ion network that significantly reduces the degrees of freedom for the distribution of ions in solution below the standard stochastic for ion distribution.

2D IR Spectroscopy↗
DOE OSTI2019

Atomic to Nanoscale Origin of Vinylene Carbonate Enhanced Cycling Stability of Lithium Metal Anode Revealed by Cryo-Transmission Electron Microscopy

Batteries using lithium (Li) metal as anode are considered promising energy storage systems because of their high specific energy densities. The crucial bottlenecks for Li-metal anode are Li dendrites growth and side reactions with electrolyte inducing low Coulombic efficiency (CE) and short cycle life. Vinylene carbonate (VC), as an effective electrolyte additive in Li-ion batteries, has been noticed to significantly enhance the CE, while the origin of such an additive remains unclear. Here we use cryo-TEM imaging combing with EDS elemental and EELS electronic structure analyses to reveal the role of VC additive. We discovered that the electrochemically deposited Li metal (EDLi) in VC-containing electrolyte is slightly oxidized with the SEI being a nanoscale-mosaic like structure comprised of organic species, Li 2 O and Li 2 CO 3 ; while the EDLi formed in VC-free electrolyte is featured by a combination of fully oxidized Li with Li 2 O SEI layer and pure Li metal with multilayer nano-structured SEI. These results highlight the possible tuning of crucial structural and chemical features of EDLi and SEI through additives and consequently direct correlation with electrochemical performance, providing valuable guidelines to rational selection, design and synthesis of additives for new battery chemistries.

solid electrolyte interphase (SEI)↗
DOE OSTI2026

Synthesis and Characterization of Radio-Halogenated Talazoparib Analogues for Imaging and Radioligand Therapy

Abstract Talazoparib (TZ) is a potent poly(ADP-ribose) polymerase 1/2 (PARP1/2) inhibitor that uniquely traps PARP complexes at sites of single-strand DNA damage thereby offering opportunities for targeted radioligand therapy. Radiolabeled halogenated TZ derivatives were synthesized using boronic ester precursors to enable incorporation of diagnostic and therapeutic radionuclides: 18F for PET imaging, 77Br for Auger electron radiotherapy, and 211At for targeted alpha radiotherapy. Copper-mediated radio-halogenation afforded racemic 18F-TZ, 77Br-TZ, and 211At-TZ in sufficient radiochemical yields (4.3 ± 2.6%, n = 33; 29.0 ± 12.0%, n = 4; 3.6 ± 3.8%, n = 9, respectively), ∼99% radiochemical purity and proven stability under formulation conditions. Molecular dynamics simulations of halo-TZ derivatives predicted an inverse relationship between halogen size and PARP1 binding affinity. Indeed, cell uptake of radio-halogenated TZ analogues indicated selective uptake in a panel of cell types that correlated with PARP1 levels but was inversely related to the atomic radii of the halogen series. Despite modest specific activity and specific uptake, 77Br-TZ showed significant cytotoxicity. Further investigation of 18F-TZ with 77Br-TZ as a radiotheranostic pair will be facilitated by the synthetic schemes herein.

Muzzioli, Riccardo [The University of Texas MD And↗
DOE OSTI2018

Collective motion conceals fitness differences in crowded cellular populations

Many cellular populations are tightly packed, such as microbial colonies and biofilms, or tissues and tumours in multicellular organisms. The movement of one cell in these crowded assemblages requires motion of others, so that cell displacements are correlated over many cell diameters. Whenever movement is important for survival or growth, these correlated rearrangements could couple the evolutionary fate of different lineages. However, little is known about the interplay between mechanical forces and evolution in dense cellular populations. Here, by tracking slower-growing clones at the expanding edge of yeast colonies, we show that the collective motion of cells prevents costly mutations from being weeded out rapidly. Joint pushing by neighbouring cells generates correlated movements that suppress the differential displacements required for selection to act. This mechanical screening of fitness differences allows slower-growing mutants to leave more descendants than expected under non-mechanical models, thereby increasing their chance for evolutionary rescue. Our work suggests that, in crowded populations, cells cooperate with surrounding neighbours through inevitable mechanical interactions. This effect has to be considered when predicting evolutionary outcomes, such as the emergence of drug resistance or cancer evolution.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Crystal phases of charged interlayer excitons in van der Waals heterostructures

Throughout the years, strongly correlated coherent states of excitons have been the subject of intense theoretical and experimental studies. This topic has recently boomed due to new emerging quantum materials such as van der Waals (vdW) bound atomically thin layers of transition metal dichalcogenides (TMDs). We analyze the collective properties of charged interlayer excitons observed recently in bilayer TMD heterostructures. We predict strongly correlated phases—crystal and Wigner crystal—that can be selectively realized with TMD bilayers of properly chosen electron-hole effective masses by just varying their interlayer separation distance. Our results can be used for nonlinear coherent control, charge transport and spinoptronics application development with quantum vdW heterostuctures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Atom-specific activation in CO oxidation

Here, we report on atom-specific activation of CO oxidation on Ru(0001) via resonant X-ray excitation. We show that resonant 1s core-level excitation of atomically adsorbed oxygen in the co-adsorbed phase of CO and oxygen directly drives CO oxidation. We separate this direct resonant channel from indirectly driven oxidation via X-ray induced substrate heating. Based on density functional theory calculations, we identify the valence-excited state created by the Auger decay as the driving electronic state for direct CO oxidation. We utilized the fresh-slice multi-pulse mode at the Linac Coherent Light Source that provided time-overlapped and 30 fs delayed pairs of soft X-ray pulses and discuss the prospects of femtosecond X-ray pump X-ray spectroscopy probe, as well as X-ray two-pulse correlation measurements for fundamental investigations of chemical reactions via selective X-ray excitation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

EDDINGTON RATIO DISTRIBUTION OF X-RAY-SELECTED BROAD-LINE AGNs AT 1.0 < z < 2.2

We investigate the Eddington ratio distribution of X-ray-selected broad-line active galactic nuclei (AGNs) in the redshift range 1.0 < z < 2.2, where the number density of AGNs peaks. Combining the optical and Subaru/Fiber Multi Object Spectrograph near-infrared spectroscopy, we estimate black hole masses for broad-line AGNs in the Chandra Deep Field South (CDF-S), Extended Chandra Deep Field South (E-CDF-S), and the XMM-Newton Lockman Hole (XMM-LH) surveys. AGNs with similar black hole masses show a broad range of AGN bolometric luminosities, which are calculated from X-ray luminosities, indicating that the accretion rate of black holes is widely distributed. We find a substantial fraction of massive black holes accreting significantly below the Eddington limit at z ≲ 2, in contrast to what is generally found for luminous AGNs at high redshift. Our analysis of observational selection biases indicates that the “AGN cosmic downsizing” phenomenon can be simply explained by the strong evolution of the comoving number density at the bright end of the AGN luminosity function, together with the corresponding selection effects. However, one might need to consider a correlation between the AGN luminosity and the accretion rate of black holes, in which luminous AGNs have higher Eddington ratios than low-luminosity AGNs, in order to understand the relatively small fraction of low-luminosity AGNs with high accretion rates in this epoch. Therefore, the observed downsizing trend could be interpreted as massive black holes with low accretion rates, which are relatively fainter than less-massive black holes with efficient accretion.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Catalytic conversion reactions in nanoporous systems with concentration-dependent selectivity: Statistical mechanical modeling

Statistical mechanical modeling is developed to describe a catalytic conversion reaction A → B c or B t with concentration-dependent selectivity of the products, B c or B t , where reaction occurs inside catalytic particles traversed by narrow linear nanopores. The associated restricted diffusive transport, which in the extreme case is described by single-file diffusion, naturally induces strong concentration gradients. Hence, by comparing kinetic Monte Carlo simulation results with analytic treatments, selectivity is shown to be impacted by strong spatial correlations induced by restricted diffusivity in the presence of reaction and also by a subtle clustering of reactants, A.

36 MATERIALS SCIENCE↗
DOE OSTI2015

SU-E-J-242: Volume-Dependence of Quantitative Imaging Features From CT and CE-CT Images of NSCLC

Purpose: To determine whether tumor volume plays a significant role in the values obtained for texture features when they are extracted from computed tomography (CT) images of non-small cell lung cancer (NSCLC). We also sought to identify whether features can be reliably measured at all volumes or if a minimum volume threshold should be recommended. Methods: Eleven features were measured on 40 CT and 32 contrast-enhanced CT (CECT) patient images for this study. Features were selected for their prognostic/diagnostic value in previous publications. Direct correlations between these textures and volume were evaluated using the Spearman correlation coefficient. Any texture that the Wilcoxon rank-sum test was used to compare the variation above and below a volume cutoff. Four different volume thresholds (5, 10, 15, and 20 cm{sup 3}) were tested. Results: Four textures were found to be significantly correlated with volume in both the CT and CE-CT images. These were busyness, coarseness, gray-level nonuniformity, and run-length nonuniformity with correlation coefficients of 0.92, −0.96, 0.94, and 0.98 for the CT images and 0.95, −0.97, 0.98, and 0.98 for the CE-CT images. After volume normalization, the correlation coefficients decreased substantially. For the data obtained from the CT images, the results of the Wilcoxon rank-sum test were significant when volume thresholds of 5–15 cm3 were used. No volume threshold was shown to be significant for the CE-CT data. Conclusion: Equations for four features that have been used in several published studies were found to be volume-dependent. Future studies should consider implementing normalization factors or removing these features entirely to prevent this potential source of redundancy or bias. This work was supported in part by National Cancer Institute grant R03CA178495-01. Xenia Fave is a recipient of the American Association of Physicists in Medicine Graduate Fellowship.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Specific Bacterial Taxa and Their Metabolite, DHPS, May Be Linked to Gut Dyshomeostasis in Patients with Alzheimer’s Disease, Parkinson’s Disease, and Amyotrophic Lateral Sclerosis

Background: Neurodegenerative diseases (NDDs) are multifactorial disorders frequently associated with gut dysbiosis, oxidative stress, and inflammation; however, the pathophysiological mechanisms remain poorly understood. Methods: Using untargeted mass spectrometry-based metabolomics and 16S sequencing of human stool, we investigated bacterial and metabolic dyshomeostasis in the gut microbiome associated with early disease stages across three NDDs—amyotrophic lateral sclerosis (ALS), Alzheimer’s disease (AD), Parkinson’s disease (PD)—and healthy controls (HC). Results: We discovered a previously unrecognized link between a microbial-derived metabolite with an unknown role in human physiology, 2,3-dihydroxypropane-1-sulfonate (DHPS), and gut dysbiosis in NDDs. DHPS was downregulated in AD, ALS, and PD, while bacteria involved in DHPS metabolism, Eubacterium and Desulfovibrio, were increased in all disease cohorts. Additionally, select taxa within the Clostridia class had strong negative correlations to DHPS, suggesting a potential role in DHPS metabolism. A catabolic product of DHPS is hydrogen sulfide, and when in excess, it is known to promote inflammation, oxidative stress, mitochondrial damage, and gut dysbiosis, known hallmarks of NDDs. Conclusions: These findings suggest that cryptic sulfur metabolism via DHPS is a potential missing link in our current understanding of gut dysbiosis associated with NDD onset and progression. As this was a hypothesis generating study, more work is needed to elucidate the role of DHPS in gut dysbiosis and neurodegenerative diseases.

Nutrition & Dietetics↗
DOE OSTI2016

H α IMAGING OF NEARBY SEYFERT HOST GALAXIES

We used narrowband (Δ λ = 70 Å) interference filters with the CCD imaging camera on the Nickel 1.0 m telescope at Lick Observatory to observe 31 nearby ( z < 0.03) Seyfert galaxies in the 12 μ m active galaxy sample. We obtained pure emission-line images of each galaxy, which reach down to a flux limit of 7.3 × 10{sup −15} erg cm{sup −2} s{sup −1} arcsec{sup −2}, and corrected these images for [N ii] emission and extinction. We separated the H α emission line of the “nucleus” (central 100–1000 pc) from that of the host galaxy. The extended H α emission is expected to be powered by newly formed hot stars, and indeed correlates well with other indicators of current star formation rates (SFRs) in these galaxies: extended 7.7 μ m polycyclic aromatic hydrocarbon, total far-infrared, and radio luminosity. Relative to what would be expected from recent star formation, there is a 0.8 dex excess of radio emission in our Seyfert galaxies. The H α luminosity we measured in the centers of our galaxies is dominated by the active galactic nucleus (AGN), and is linearly correlated with the hard X-ray luminosity. There is, however, an upward offset of 1 dex in this correlation for the Seyfert 1s, because their nuclear H α emission includes a strong additional contribution from the broad-line region. We found a correlation between SFR and AGN luminosity. In spite of selection effects, we concluded that the absence of bright Seyfert nuclei in galaxies with low SFRs is real, albeit only weakly significant. Finally, we used our measured spatial distributions of H α emission to determine what these Seyfert galaxies would look like when observed through fixed apertures (e.g., a spectroscopic fiber) at high redshifts. We found that although all of these Seyfert galaxies would be detectable emission-line galaxies at any redshift, most of them would appear to be dominated by (>67%) their H ii region emission. Only the most luminous AGNs (log( L {sub Hα}/erg s{sup −1}) > 41.5) would still be identified as such at z ∼ 0.3.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Early Ultraviolet Observations of Type IIn Supernovae Constrain the Asphericity of Their Circumstellar Material

Here we present a survey of the early evolution of 12 Type IIn supernovae (SNe IIn) at ultraviolet and visible light wavelengths. We use this survey to constrain the geometry of the circumstellar material (CSM) surrounding SN IIn explosions, which may shed light on their progenitor diversity. In order to distinguish between aspherical and spherical CSM, we estimate the blackbody radius temporal evolution of the SNe IIn of our sample, following the method introduced by Soumagnac et al. We find that higher-luminosity objects tend to show evidence for aspherical CSM. Depending on whether this correlation is due to physical reasons or to some selection bias, we derive a lower limit between 35% and 66% for the fraction of SNe IIn showing evidence for aspherical CSM. This result suggests that asphericity of the CSM surrounding SNe IIn is common - consistent with data from resolved images of stars undergoing considerable mass loss. It should be taken into account for more realistic modeling of these events.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1972

Optimum frame synchronization.

This paper considers the optimum method for locating a sync word periodically imbedded in binary data and received over the additive white Gaussian noise channel. It is shown that the optimum rule is to select the location that maximizes the sum of the correlation and a correction term. Simulations are reported that show approximately a 3-dB improvement at interesting signal-to-noise ratios compared to a pure correlation rule. Extensions are given to the phase-shift keyed sync case where the detector output has a binary ambiguity and to the case of Gaussian data.

Massey, J. L.↗
NASA NTRS1972

Signal sequence detection given noisy, common background image sets.

The optimum processing (likelihood functional) is found for a set of M images, each the sum of a member of a signal sequence due to an object to be detected and its parameters estimated, a sample function of a noise field, and a sample function of a common background field. The noise fields are independent, zero mean, white Gaussian fields, all independent of the background field. The latter is assumed to be either (1) completely unknown or of known mean and covariance functions with (2) a certain fluctuation property or (3) Gaussian. Three equivalent forms of the optimum processing are found: (1) a summation of generalized matched filterings of the images, (2) a summation of matched filtering of certain generalized differences of the images, and (3) a summation of 'estimator-correlator' type filterings. The detection performance and optimum signal/image selection under the Neyman-Pearson criterion is given, and is shown that optimum processor and signal design can completely eliminate any effect of the background on detectability.

Harger, R. O.↗
NASA NTRS1973

Multi-discipline resource inventory of soils, vegetation and geology

The author has identified the following significant results. Computer classification of natural vegetation, in the vicinity of Big Summit Prairie, Crook County, Oregon was carried out using MSS digital data. Impure training sets, representing eleven vegetation types plus water, were selected from within the area to be classified. Close correlations were visually observed between vegetation types mapped from the large scale photographs and the computer classification of the ERTS data (Frame 1021-18151, 13 August 1972).

Simonson, G. H.↗
NASA NTRS1975

Amplifying ribbon extensometer for measuring film and fabric strain

Variations of a low-cost amplifying linear threshold extensometer are presented in detail for high or low strain applications. Derivations of scale relationships and extraction forces are included with experimental correlations and analyses given on performance, attachment problems, gain selection, gage and base material compatibility, and zero setting techniques. Flight applications of unamplified gages on parawing deployment tests are noted. The amplified gages perform accurately in laboratory tests and further experience is needed on performance under dynamic environments.

Alley, V. L., Jr.↗
NASA NTRS1989

Probabilistic structural analysis methods for improving Space Shuttle engine reliability

Probabilistic structural analysis methods are particularly useful in the design and analysis of critical structural components and systems that operate in very severe and uncertain environments. These methods have recently found application in space propulsion systems to improve the structural reliability of Space Shuttle Main Engine (SSME) components. A computer program, NESSUS, based on a deterministic finite-element program and a method of probabilistic analysis (fast probability integration) provides probabilistic structural analysis for selected SSME components. While computationally efficient, it considers both correlated and nonnormal random variables as well as an implicit functional relationship between independent and dependent variables. The program is used to determine the response of a nickel-based superalloy SSME turbopump blade. Results include blade tip displacement statistics due to the variability in blade thickness, modulus of elasticity, Poisson's ratio or density. Modulus of elasticity significantly contributed to blade tip variability while Poisson's ratio did not. Thus, a rational method for choosing parameters to be modeled as random is provided.

Boyce, L.↗
NASA NTRS1990

A comparison of operationally determined atmospheric densities from satellite orbit solutions and the exospheric temperature from the Jacchia-Roberts model

Operational orbit determination by the Flight Dynamics Division at the Goddard Space Flight Center has yielded a data base of orbit solutions covering the onset of solar cycle 22. Solutions for nine satellites include an estimated drag adjustment parameter (rho sub 1) determined by the Goddard Trajectory Determination System (GTDS). The rho sub 1 is used to evaluate correlations between density variations and changes in the following: 10.7-centimeter wavelength solar flux (F sub 10.7), the geomagnetic index A sub p, and two exospheric temperatures (T sub c and T sub infinity) adapted from the Jacchia-Roberts atmospheric density model in GTDS. T sub c depends on the daily and 81-day centered mean F sub 10.7; T sub infinity depends on T sub c and the geomagnetic index K sub p values. The highest correlations are between density and T sub infinity. Correlations with T sub c and F sub 10.7 are lower by 9 and 10 percent, respectively. For most cases, correlations with A sub p are considerably lower; however, significant correlations with A sub p were found for some high-inclination, moderate-altitude orbits. Results from this analysis enhance the understanding of the drag model and the accommodation of atmospheric density variations in the operational orbit determination support. The degree of correlation demonstrates the sensitivity of the orbit determination process to drag variations and to the input parameters that characterize aspects of the atmospheric density model. To this extent, the degree of correlation provides a measure of performance for methods of selecting or modeling the thermospheric densities using the solar F sub 10.7 and geomagnetic data as input to the process.

Ward, D. T.↗