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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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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Hydroxycinnamaldehyde-derived benzofuran components in lignins

Abstract Lignin is an abundant polymer in plant secondary cell walls. Prototypical lignins derive from the polymerization of monolignols (hydroxycinnamyl alcohols), mainly coniferyl and sinapyl alcohol, via combinatorial radical coupling reactions and primarily via the endwise coupling of a monomer with the phenolic end of the growing polymer. Hydroxycinnamaldehyde units have long been recognized as minor components of lignins. In plants deficient in cinnamyl alcohol dehydrogenase, the last enzyme in the monolignol biosynthesis pathway that reduces hydroxycinnamaldehydes to monolignols, chain-incorporated aldehyde unit levels are elevated. The nature and relative levels of aldehyde components in lignins can be determined from their distinct and dispersed correlations in 2D 1H–13C-correlated nuclear magnetic resonance (NMR) spectra. We recently became aware of aldehyde NMR peaks, well resolved from others, that had been overlooked. NMR of isolated low-molecular-weight oligomers from biomimetic radical coupling reactions involving coniferaldehyde revealed that the correlation peaks belonged to hydroxycinnamaldehyde-derived benzofuran moieties. Coniferaldehyde 8-5-coupling initially produces the expected phenylcoumaran structures, but the derived phenolic radicals undergo preferential disproportionation rather than radical coupling to extend the growing polymer. As a result, the hydroxycinnamaldehyde-derived phenylcoumaran units are difficult to detect in lignins, but the benzofurans are now readily observed by their distinct and dispersed correlations in the aldehyde region of NMR spectra from any lignin or monolignol dehydrogenation polymer. Hydroxycinnamaldehydes that are coupled to coniferaldehyde can be distinguished from those coupled with a generic guaiacyl end-unit. These benzofuran peaks may now be annotated and reported and their structural ramifications further studied.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Gene Expression Thresholds Derived From Short-term Exposures Identify Rat Liver Tumorigens

Abstract Traditional methods for cancer risk assessment are resource-intensive, retrospective, and not feasible for the vast majority of environmental chemicals. In this study, we investigated whether quantitative genomic data from short-term studies may be used to set protective thresholds for potential tumorigenic effects. We hypothesized that gene expression biomarkers measuring activation of the key early events in established pathways for rodent liver cancer exhibit cross-chemical thresholds for tumorigenesis predictive for liver cancer risk. We defined biomarker thresholds for 6 major liver cancer pathways using training sets of chemicals with short-term genomic data (3–29 days of exposure) from the TG-GATES (n = 77 chemicals) and DrugMatrix (n = 86 chemicals) databases and then tested these thresholds within and between datasets. The 6 pathway biomarkers represented genotoxicity, cytotoxicity, and activation of xenobiotic, steroid, and lipid receptors (aryl hydrocarbon receptor, constitutive activated receptor, estrogen receptor, and peroxisome proliferator-activated receptor α). Thresholds were calculated as the maximum values derived from exposures without detectable liver tumor outcomes. We identified clear response values that were consistent across training and test sets. Thresholds derived from the TG-GATES training set were highly predictive (97%) in a test set of independent chemicals, whereas thresholds derived from the DrugMatrix study were 96%–97% predictive for the TG-GATES study. Threshold values derived from an abridged gene list (2/biomarker) also exhibited high predictive accuracy (91%–94%). These findings support the idea that early genomic changes can be used to establish threshold estimates or “molecular tipping points” that are predictive of later-life health outcomes.

Hill, III,, Thomas↗
DOE OSTI2024

Derivation of low-energy Hamiltonians for heavy-fermion materials

Here, by utilizing a multiorbital periodic Anderson model with parameters obtained from ab initio band structure calculations, combined with degenerate perturbation theory, we derive effective Kondo-Heisenberg and spin Hamiltonians that capture the interaction among the effective magnetic moments. This derivation encompasses fluctuations via both nonmagnetic 4⁢𝑓 0 and magnetic 4⁢𝑓 2 virtual states, and its accuracy is confirmed through comparison with experimental data obtained from CeIn 3 . The significant agreement observed between experimental results and theoretical predictions underscores the potential of deriving minimal models from first-principles calculations for achieving a quantitative description of 4⁢𝑓 materials. Moreover, our microscopic derivation unveils the underlying origin of anisotropy in the exchange interaction between Kramers doublets, shedding light on the conditions under which this anisotropy may be weak compared to the isotropic contribution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Error-controlled Progressive Retrieval of Scientific Data under Derivable Quantities of Interest

The unprecedented amount of scientific data has introduced heavy pressure on the current data storage and transmission systems. Progressive compression has been proposed to mitigate this problem, which offers data access with on-demand precision. However, existing approaches only consider precision control on primary data, leaving uncertainties on the quantities of interest (QoIs) derived from it. In this work, we present a progressive data retrieval framework with guaranteed error control on derivable QoIs. Our contributions are three-fold. (1) We carefully derive the theories to strictly control QoI errors during progressive retrieval. Our theory is generic and can be applied to any QoIs that can be composited by the basis of derivable QoIs proved in the paper. (2) We design and develop a generic progressive retrieval framework based on the proposed theories, and optimize it by exploring feasible progressive representations. (3) We evaluate our framework using five real-world datasets with a diverse set of QoIs. Experiments demonstrate that our framework can faithfully respect any user-specified QoI error bounds in the evaluated applications. This leads to over 2.02× performance gain in data transfer tasks compared to transferring the primary data while guaranteeing a QoI error that is less than 1E-5.

Wu, Xuan↗
DOE OSTI2024

Application of the Multi-Species, Multi-Reaction Model to Coal-Derived Graphite for Lithium-Ion Batteries

Graphite is a critical material used as the negative electrode in lithium-ion batteries. Both natural and synthetic graphites are utilized, with the latter obtained from a range of carbon raw materials. In this paper, efforts to synthesize graphite from coal as a domestic feedstock for synthetic graphite are reported. Domestic coal-derived graphite could address national security and energy issues by standing up domestic supply chains for battery critical materials. The performance in lithium-ion coin cells of this coal derived graphite is compared to a commercial battery-grade graphite. For the first time, a multi-species, multi-reaction (MSMR) modeling technique is applied to synthetic graphite derived from coal. Key thermodynamic, transport, and kinetic parameters are obtained for the coal derived graphite and compared to the same parameters for commercial battery-grade graphite. Modeling of synthetic graphites will allow for virtual evaluation of these materials toward production of domestically sourced graphite.

Paul, Abigail (ORCID:0000000172892069)↗
DOE OSTI2023

Overestimated prediction using polygenic prediction derived from summary statistics

When polygenic risk score (PRS) is derived from summary statistics, independence between discovery and test sets cannot be monitored. We compared two types of PRS studies derived from raw genetic data (denoted as rPRS) and the summary statistics for IGAP (sPRS). Two variables with the high heritability in UK Biobank, hypertension, and height, are used to derive an exemplary scale effect of PRS. sPRS without APOE is derived from International Genomics of Alzheimer’s Project (IGAP), which records ΔAUC and ΔR 2 of 0.051 ± 0.013 and 0.063 ± 0.015 for Alzheimer’s Disease Sequencing Project (ADSP) and 0.060 and 0.086 for Accelerating Medicine Partnership - Alzheimer’s Disease (AMP-AD). On UK Biobank, rPRS performances for hypertension assuming a similar size of discovery and test sets are 0.0036 ± 0.0027 (ΔAUC) and 0.0032 ± 0.0028 (ΔR 2 ). For height, ΔR 2 is 0.029 ± 0.0037. Considering the high heritability of hypertension and height of UK Biobank and sample size of UK Biobank, sPRS results from AD databases are inflated. Independence between discovery and test sets is a well-known basic requirement for PRS studies. However, a lot of PRS studies cannot follow such requirements because of impossible direct comparisons when using summary statistics. Thus, for sPRS, potential duplications should be carefully considered within the same ethnic group.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

The anaerobic fungus Neocallimastix californiae shifts metabolism and produces melanin in response to lignin-derived aromatic compounds

Biological deconstruction of lignocellulose for sustainable chemical production offers an opportunity to harness evolutionarily specialized enzymes and organisms for industrial bioprocessing. While hydrolysis of cellulose and hemicellulose by CAZymes yields fermentable sugars, ligninolysis releases a heterogeneous mix of aromatic compounds that likely play a crucial role in shaping microbial communities and microbial metabolism. Here, we interrogated the metabolomic and transcriptomic response of a lignocellulolytic anaerobic fungus, Neocallimastix californiae, to a heterogeneous mixture of aromatic compounds derived from lignin. Through exposing the fungus to both a concentration it might experience in its native environment and an elevated concentration of alkaline lignin, we observe that N. californiae transforms vanillin and that supplying alkaline lignin at 0.125 g/L, alongside cellulose, enhances the growth and polysaccharide-degrading activity of N. californiae. Altogether, our results further suggest that vanillin consumption, increased polymer-degrading activity, increased metabolic activity, and transcriptomic remodeling of amino acid synthesis genes all coincide with increased melanin production by fungal cells. These observations challenge previous notions that aromatics from lignocellulose only inhibit the growth and polymer deconstruction capabilities of the biomass-degrading anaerobic fungi (Neocallimastigomycetes). This study demonstrates that anaerobic fungi have a complex relationship with aromatic chemicals derived from lignin and hemicellulose and shift their metabolism in response to the addition of lignocellulose-derived aromatics to their growth medium. Further, as no known pathways for the biochemical transformation of aromatics were detected in these organisms despite observed transcriptome remodeling in the presence of aromatics, we suggest they might encode novel biochemical routes for scavenging amino acid building blocks from aromatic monomers derived from hemicellulose side chains and lignin.

Anaerobic fungi↗
DOE OSTI2020

Thiourea-Derived Chelating Ligands and Their Organometallic Compounds: Investigations into Their Anticancer Activity

Thiones have been investigated as ligands in metal complexes with catalytic and biological activity. We report the synthesis, characterization, and biological evaluation of a series of MII/III complexes of the general formulae [M II (cym)(L)Cl]X (cym = η 6 -p-cymene) or [M III (Cp*)(L)Cl]X (Cp* = η 5 -pentamethylcyclopentadienyl), where X = Cl - or PF 6 - , and L represents heterocyclic derivatives of thiourea. The thiones feature a benzyl-triazolyl pendant and they act as bidentate ligands via N,S-coordination to the metal centers. Several derivatives have been investigated by single-crystal X-ray diffraction analysis. NMR investigations showed a counterion-dependent shift of several protons due to the interaction with the counterions. These NMR investigations were complemented with X-ray diffraction analysis data and the effects of different counterions on the secondary coordination sphere were also investigated by DFT calculations. In biological studies, the Ir benzimidazole derivative was found to accumulate in the cytoplasm and it was the most cytotoxic derivative investigated.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

A New Method for Deriving Composition of S-type Asteroids from Noisy and Incomplete Near-infrared Spectra

The surface composition of S-type asteroids can be determined using band parameters extracted from their near-infrared (NIR) spectra (0.7–2.50 μm) along with spectral calibrations derived from laboratory samples. In the past, these empirical equations have been obtained by combining NIR spectra of meteorite samples with information about their composition and mineral abundance. For these equations to give accurate results, the characteristics of the laboratory spectra they are derived from should be similar to those of asteroid spectral data (i.e., similar signal-to-noise ratio (S/N) and wavelength range). Here we present new spectral calibrations that can be used to determine the mineral composition of ordinary chondrite-like S-type asteroids. Contrary to previous work, the S/N of the ordinary chondrite spectra used in this study has been decreased to recreate the S/N typically observed among asteroid spectra, allowing us to obtain more realistic results. In addition, the new equations have been derived for five wavelength ranges encompassed between 0.7 and 2.50 μm, making it possible to determine the composition of asteroids with incomplete data. The new spectral calibrations were tested using band parameters measured from the NIR spectrum of asteroid (25143) Itokawa, and comparing the results with laboratory measurements of the returned samples. We found that the spectrally derived olivine and pyroxene chemistry, which are given by the molar contents of fayalite (Fa) and ferrosilite (Fs), are in excellent agreement with the mean values measured from the samples (Fa{sub 28.6±1.1} and Fs{sub 23.1±2.2}), with a maximum difference of 0.6 mol% for Fa and 1.4 mol% for Fs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

SDSS-IV MaStar: Data-driven Parameter Derivation for the MaStar Stellar Library

The Mapping Nearby Galaxies at Apache Point Observatory (MaNGA) Stellar Library (MaStar) is a large collection of high-quality empirical stellar spectra designed to cover all spectral types and ideal for use in the stellar population analysis of galaxies observed in the MaNGA survey. The library contains 59,266 spectra of 24,130 unique stars with spectral resolution R ~ 1800 and covering a wavelength range of 3622–10,354 Å. In this work, we derive five physical parameters for each spectrum in the library: effective temperature (T eff ), surface gravity ($\mathrm{log} g$), metallicity ([Fe/H]), microturbulent velocity ($\mathrm{log}({v}_{\mathrm{micro}})$), and alpha-element abundance ([α/Fe]). These parameters are derived with a flexible data-driven algorithm that uses a neural network model. We train a neural network using the subset of 1675 MaStar targets that have also been observed in the Apache Point Observatory Galactic Evolution Experiment (APOGEE), adopting the independently-derived APOGEE Stellar Parameter and Chemical Abundance Pipeline parameters for this reference set. For the regions of parameter space not well represented by the APOGEE training set (7000 ≤ T ≤ 30,000 K), we supplement with theoretical model spectra. We present our derived parameters along with an analysis of the uncertainties and comparisons to other analyses from the literature.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Methodology for deriving the telescope focus function and its uncertainty for a heterodyne pulsed Doppler lidar

Doppler lidars provide two measured parameters, radial velocity and signal-to-noise ratio, from which winds and turbulent properties are routinely derived. Attenuated backscatter, which gives quantitative information on aerosols, clouds, and precipitation in the atmosphere, can be used in conjunction with the winds and turbulent properties to create a sophisticated classification of the state of the atmospheric boundary layer. Calculating attenuated backscatter from the signal-to-noise ratio requires accurate knowledge of the telescope focus function, which is usually unavailable. Inaccurate assumptions of the telescope focus function can significantly deform attenuated backscatter profiles, even if the instrument is focused at infinity. Here, we present a methodology for deriving the telescope focus function using a co-located ceilometer for pulsed heterodyne Doppler lidars. The method was tested with Halo Photonics StreamLine and StreamLine XR Doppler lidars but should also be applicable to other pulsed heterodyne Doppler lidar systems. The method derives two parameters of the telescope focus function, the effective beam diameter and the effective focal length of the telescope. Additionally, the method provides uncertainty estimates for the retrieved attenuated backscatter profile arising from uncertainties in deriving the telescope function, together with standard measurement uncertainties from the signal-to-noise ratio. The method is best suited for locations where the absolute difference in aerosol extinction at the ceilometer and Doppler lidar wavelengths is small.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

A pedagogical derivation of dynamical susceptibilities

Dynamical two-particle susceptibilites are important for a wide range of different experiments in condensed-matter physics and beyond. Nevertheless, most textbooks avoid describing how to derive such response functions, perhaps because they are viewed as too complex. In the literature, most derivations work with generalized susceptibilities, which are more general, but require an even higher layer of complexity. In this work, we show a more direct derivation in the context of model Hamiltonians which can be mapped directly onto an impurity model. We also present an alternative derivation for the irreducible vertex in the context of the Falicov-Kimball model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1971

Flight-determined aerodynamic stability and control derivatives of the M2-F2 lifting body vehicle at subsonic speeds

Aerodynamic derivatives were obtained for the M2-F2 lifting body flight vehicle in the subsonic flight region between Mach numbers of 0.41 and 0.64 and altitudes of 7000 feet to 45,000 feet. The derivatives were determined by a flight time history curve-fitting process utilizing a hybrid computer. The flight-determined derivatives are compared with wind-tunnel and predicted values. Modal-response characteristics, calculated from the flight derivatives, are presented.

Kempel, R. W.↗
NASA NTRS1972

Longitudinal stability and control derivatives of a jet fighter airplane extracted from flight test data by utilizing maximum likelihood estimation

A method of parameter extraction for stability and control derivatives of aircraft from flight test data, implementing maximum likelihood estimation, was developed and successfully applied to actual longitudinal flight test data from a modern sophisticated jet fighter. The results of this application establish the merits of the estimation technique and its computer implementation(allowing full analyst interaction with the program) as well as provide data for the validation of a portion of the differential maneuvering simulator (DMS). The results are presented for all flight test runs in tabular form and as time history comparisons between the estimated states and the actual flight test data. Comparisons between extracted and manufacturer's values for five major derivatives are presented and reveal good agreement for these principal derivatives with one exception. This particular derivative is extensively investigated by utilizing the interactive capabilities of the computer program. The results of this investigation verify the numbers extracted by maximum likelihood estimation.

Steinmetz, G. G.↗
NASA NTRS1973

Explicit determination of lateral-directional stability and control derivatives by simutaneous time vector analysis of two maneuvers

An extension of the time vector technique for determining stability and control derivatives from flight data is formulated. The technique provides for explicit determination of derivatives by means of simultaneous analysis of two maneuvers which differ by a dependent control input. The control derivatives for the dependent input are also explicitly determined. This extended technique is preferable to the application of the time vector method to single maneuvers in that no estimates of derivatives are required. An example illustrating the application of the technique is given.

Gilyard, G. B.↗
NASA NTRS1972

Second derivatives of the flutter velocity and the optimization of aircraft structures.

Equations for the second partial derivatives of the eigenvalues of the flutter equation along with the equations for finding the second partial derivatives of the flutter velocity of an aircraft structure with respect to the structural parameters are derived. These partial derivatives are used to develop expressions for the step size in a projected gradient search along a constant mass hyperlane. A projected gradient search along with a gradient mass and a gradient velocity search is used to minimize the mass of a box beam which supports a lifting surface.

Rudisill, C. S.↗
NASA NTRS1973

Ejection time by ear densitogram and its derivative - Clinical and physiologic applications.

Ear densitographic ejection times (EDET) and first derivative ear densitogram ejection times (dEDET) were studied to determine whether their reliability and validity justify their substitution for ejection times derived from the far less stable carotid pulse tracing. Inter- and intra-subject comparisons were made on thirty individuals under a wide variety of disease and challenge states. Statistical analysis of the data - which had been obtained through a blinded procedure - showed an overall correlation (r) of .98 for carotid vs EDET and .99 for carotid vs dEDET. The t-test demonstrated no significant differences among ejection times derived from the three methods. Moreover, the close tracking at rest and during challenges of ejection times derived from these curves with those from the carotid indicate that either method may be substituted for standard carotid curves without sacrificing reliability or validity of the measure.

Quarry-Pigott, V.↗
NASA NTRS1973

Results of a feasibility study using the Newton-Raphson digital computer program to identify lifting body derivatives from flight data

A brief study was made to assess the applicability of the Newton-Raphson digital computer program as a routine technique for extracting aerodynamic derivatives from flight tests of lifting body types of vehicles. Lateral-direction flight data from flight tests of the HL-10 lifting body reserch vehicle were utilized. The results in general, show the computer program to be a reliable and expedient means for extracting derivatives for this class of vehicles as a standard procedure. This result was true even when stability augmentation was used. As a result of the study, a credible set of HL-10 lateral-directional derivatives was obtained from flight data. These derivatives are compared with results from wind-tunnel tests.

Sim, A. G.↗