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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Solvent-free spectroscopic method for high-throughput, quantitative screening of fatty acids in yeast biomass

Sustainable biofuels and bioproducts technologies are being developed by fermentation of sugars present and released from pretreated cellulosic biomass to lipids using oleaginous yeasts. Detailed analytical characterization of lipid content through cultivation under different scenarios not only is a bottleneck that slows down development of improved strains and processes, this process also creates significant chemical waste. Since lipids exhibit a dominant, distinct, and unique fingerprint in the NIR spectrum, the use of multivariate linear regression of respective wavelengths can be used for the prediction of intracellular lipid content present in the yeast biomass. In this work, we present data on the multivariate quantitative correlation of NIR spectra with measured lipid content in different oleaginous yeast strains. This work is the first demonstration of the rapid, non-destructive, lipid quantification on as little as 10 mg of yeast biomass in a 96-well format, preventing significant chemical pollution by applying a real-time monitoring process. We demonstrate a distinct correlation of lipid content with the accumulation of select fatty acids of the lipids for 5 different yeast species, among which, for S. cerevisiae and L. starkeyi , in-depth calibration curves were developed from 65 and 154 unique samples, respectively. Laslty, we demonstrate that NIR spectra can be used to accurately predict intracellular lipid content using multivariate linear regression analysis in a manner of minutes, avoiding the need for lengthy chemical analyses that are resource intensive.

09 BIOMASS FUELS↗
DOE OSTI2025

Direct measurement of covalent three-center, two-electron M–H–B bonding in Zr and Hf borohydrides using B K-edge XAS

Metal borohydride complexes have long been the subject of intense fundamental interest because of their unconventional metal–ligand bonding that occurs via three-center, two-electron M–H–B bonds. This type of bonding implies significant delocalization of electron density over all three atoms, but the degree of orbital mixing between the metal and boron has been difficult to assess by direct experimental means. Herein, we demonstrate how ligand K-edge X-ray absorption spectroscopy (XAS) conducted at the B K-edge yields evidence of significant covalent M–H–B bonding with Zr and Hf. To accommodate the B K-edge XAS studies, which were conducted under ultra-high vacuum (<10 −8 torr), we prepared a series of new [Zr(RBH 3 ) 4 ] and [Hf(RBH 3 ) 4 ] complexes with substituents that attenuate volatility (R = benzyl, phenyl, mesityl, 2,4,6-triisopropylphenyl, and anthryl). 1 H and 11 B NMR spectroscopy, IR spectroscopy, and single-crystal X-ray diffraction (XRD) studies revealed metal and ligand dependent differences in the BH 3 chemical shifts that correlate to changes in M−B distances and select B–H vibrational stretching modes. The B K-edge XAS spectra of the Zr and Hf complexes yielded a pre-edge feature that was assigned as B 1s → M–H–B π* based on comparison to time-dependent density functional theory (TDDFT) calculations. The pre-edge transitions appear due to covalent mixing between boron and the metal, thereby demonstrating how B K-edge XAS can provide direct evidence of covalent three-center, two electron M–H–B bonding in borohydride complexes using boron as a spectroscopic reporter.

Hansen, Hannah M. [University of Iowa, Iowa City, ↗
DOE OSTI2017

How strongly do hydrogen and water molecules stick to carbon nanomaterials?

The interaction strength of molecular hydrogen and water to carbon nanomaterials is relevant to, among many applications, hydrogen storage, water treatment, and water flow. Yet, accurate interaction energies for hydrogen and water with carbon nanotubes (CNTs) remain scarce despite the importance of having reliable benchmark data to inform experiments and to validate computational models. Here, benchmark fixed-node diffusion Monte Carlo (DMC) interaction energies are provided for hydrogen and water monomers inside and outside a typical zigzag CNT. The DMC interaction energies provide valuable insight into molecular interactions with CNTs in general and are also expected to be particularly relevant to gas uptake studies on CNTs. In addition, a selection of density functional theory (DFT) exchange-correlation (xc) functionals and force field potentials that ought to be suitable for these systems is compared. An unexpected variation is found in the performance of DFT van der Waals (vdW) models in particular. An analysis of the peculiar discrepancy between different vdW models indicates that medium-range correlation (at circa 3 to 5 Å) plays a key role inside CNTs and is poorly predicted by some vdW models. Using accurate reference information, this work reveals which xc functionals and force fields perform well for molecules interacting with CNTs. The results will be valuable to future work on these and related systems that involve molecules interacting with low-dimensional systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules

We address the degree to which machine learning (ML) can be used to accurately and transferably predict post-Hartree-Fock correlation energies. Refined strategies for feature design and selection are presented, and the molecular-orbital-based machine learning (MOB-ML) method is applied to several test systems. Strikingly, for the second-order Møller-Plessett perturbation theory, coupled cluster with singles and doubles (CCSD), and CCSD with perturbative triples levels of theory, it is shown that the thermally accessible (350 K) potential energy surface for a single water molecule can be described to within 1 mhartree using a model that is trained from only a single reference calculation at a randomized geometry. To explore the breadth of chemical diversity that can be described, MOB-ML is also applied to a new dataset of thermalized (350 K) geometries of 7211 organic models with up to seven heavy atoms. In comparison with the previously reported Δ-ML method, MOB-ML is shown to reach chemical accuracy with threefold fewer training geometries. Finally, a transferability test in which models trained for seven-heavy-atom systems are used to predict energies for thirteen-heavy-atom systems reveals that MOB-ML reaches chemical accuracy with 36-fold fewer training calculations than Δ-ML (140 vs 5000 training calculations).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Influence of Comptonization region over the ambiance of accretion disc in active galactic nucleus

ABSTRACT Understanding the radiative and physical structures of inner region of a few 100 pc of active galactic nucleus (AGNs) is important to constrain the causes of their activities. Although the X-ray emission from the Comptonization region/corona and the accretion disc regulates the broad-line emission regions and torus structures, the exact mutual dependency is not understood well. We performed correlation studies for X-ray, mid-infrared, and different components of Balmer emission lines for the selected sample of AGNs. Almost 10 different parameters and their interdependencies were explored in order to understand the underlying astrophysics. We found that the X-ray luminosity has a linear dependency on the various components of broad Balmer emission lines (e.g. L$_{\text{2-10 keV}}\, \propto$ L$^{0.78}_{\text{H}\beta ^{\text{B}}}$) and found a strong dependency on the optical continuum luminosity (L$_{\text{2-10 keV}}\, \propto$ L$^{0.86}_{5100\, \mathring{\rm A}}$). For a selected sample, we also observed a linear dependency between X-ray and mid-infrared luminosity (L$_{\text{2-10 keV}}\, \propto$ L$^{0.74}_{6\, \mu \text{m}}$). A break point was observed in our correlation studies for X-ray power-law index, Γ, and mass of black hole at ∼ log (M/M⊙) = 8.95. Similarly, the relations between Γ and full width at half-maximum (FWHM) of H α and H β broad components show breaks at FWHMH α = 7642 ± 657 km s−1 and FWHMH β = 7336 ± 650 km s−1. However, more data are required to confine the breaks locations exactly. We noted that Γ and Eddington ratios are negatively correlated to Balmer decrements in our selected sample. We analysed and discussed about the implications of new findings in terms of interaction AGN structures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Water Temperature, Prey Concentration and Salmonid Density Influence Daily Growth of Wild Juvenile Salmonids in Tributaries of the Upper Salmon River, Idaho ( USA )

ABSTRACT Theory, experiments and field studies indicate that the somatic growth rate of freshwater consumers is shaped by the individual, additive and multiplicative effects of multiple factors, including consumer size and condition, temperature, prey resources and biotic interactions. While our understanding of how these factors affect wild populations of freshwater consumers is improving, the topic remains poorly studied, especially with respect to mobile species. Here, we report on an 8‐year, seven‐stream ( n = 49 stream‐year combinations) observational study examining the individual and interactive effects of invertebrate prey concentration (F, mg/m 3 ), mean daily water temperature (T, °C) and juvenile Chinook salmon ( Oncorhynchus tshawytscha ) density (D, fish/100 m 2 ) on summer daily growth rates (%/d) of mobile, anadromous, juvenile Chinook salmon (age‐0+, n = 382) and sub‐yearling (age‐0+, n = 61) and yearling (age‐1+) steelhead trout ( O. mykiss , n = 70) rearing in cold (mean daily summer: 12.1°C, range: 4.2°C–16.7°C) mountain tributaries of the Salmon River basin in central Idaho (USA). AIC c model selection indicated that daily juvenile salmonid growth positively correlated with water temperature, prey biomass concentration, local juvenile Chinook density and the interaction between water temperature and food but with species and age‐specific differences. Water temperature was a covariate in all top‐ranked models, with daily growth (%/day) rate increasing (0.05%–0.23%/d) linearly with mean daily summer water temperature. In addition to a direct positive relationship with daily growth rate, there was evidence that prey concentration positively interacted with water temperature to accelerate daily growth (F × T). The positive relationship between juvenile salmonid daily growth rate and juvenile Chinook density is difficult to explain and could result from confounding factors. The individual success observed in these streams may contribute to population‐level benefits for the focal consumers, as prey‐rich, warm summers may result in larger individuals with higher energy reserves at the end of the summer/autumn growing season, contributing to improved overwinter survival. Our results, taken in combination with evidence from models, experiments and observational studies, have climate change implications. Current and predicted increases in water temperature will necessitate higher rates of prey consumption by aquatic ectothermic consumers to offset accelerated metabolic demands. Thus, to improve the resilience of mobile freshwater consumers in a warming climate, we suggest that natural resource managers not only consider physical and chemical habitat conditions but also biotic conditions, including the spatiotemporal quantity and quality of prey resources.

Kiffney, Peter. M. [Fish Ecology, Northwest Fisher↗
DOE OSTI2024

Rejection of malathion by nanofiltration and reverse osmosis membranes exposed to foulant and two clean-in-place procedures

This research tested the treatment efficacy of an Energy Savings Nanofiltration 1 Low Fouling (ESNA 1-LF) nanofiltration (NF) and an Energy Saving Polyamide 2 (ESPA2) reverse osmosis (RO) membrane for removing malathion from water. Both membranes are of composite polyamide construction. The study included measuring malathion rejection using both pristine membranes and membranes exposed to a simulated secondary wastewater effluent foulant before and after two types of clean-in-place procedures. Across all conditions studied, malathion rejection ranged from 84 to 95% for the ESNA1-LF NF membrane and 77 to 94% for the ESPA2 RO membrane. Contact angle measurements were also collected for each membrane exposure condition. While the contact angle measurements indicated changes to the hydrophobicity of the selective layer of the membranes, they did not correlate to changes in the performance of malathion rejection. As expected, it was observed that malathion rejection improved with the introduction of foulant. Also, the clean-in-place procedures helped restore flux while maintaining malathion rejection.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Partnership Center for High-Fidelity Boundary Plasma Simulation (Final Report)

Within the Partnership Center for High-Fidelity Boundary Plasma Simulation (HBPS), work at UT-Austin was aimed at improved verification, validation, and uncertainty quantification (VVUQ) for edge plasma simulations and on performing gyrokinetics simulations of pedestal instabilities and turbulence in order to expand foundational understanding of pedestal transport. Regarding VVUQ, the accomplishments can be summarized as follows. First, it was shown that the Moment Preserving Constrained Resampling technique, when applied periodically in particle-in-cell simulations in the XGC code, can dramatically improve the accuracy of the simulation at essentially equivalent computational cost. Second, a technique for estimating model correlations, which are required to solve the model selection and sample allocation problem in multifidelity UQ techniques, without sampling the highest fidelity, most computationally expensive model, was developed and demonstrated. Third, previously developed methods for estimating statistical and discretization errors were applied to numerical methods relevant to edge plasma simulations, namely in particle-in-cell-based approaches, and shown to work. Finally, benchmark studies for comparing gyrokinetic codes were developed and performed, leading to reasonable agreement between four commonly used codes. Regarding physics studies, gyrokinetic simulations to investigate microtearing modes in the DIII-D pedestal were performed using the GENE code.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

SCUSS u- BAND EMISSION AS A STAR-FORMATION-RATE INDICATOR

We present and analyze the possibility of using optical u- band luminosities to estimate star-formation rates (SFRs) of galaxies based on the data from the South Galactic Cap u band Sky Survey (SCUSS), which provides a deep u -band photometric survey covering about 5000 deg{sup 2} of the South Galactic Cap. Based on two samples of normal star-forming galaxies selected by the BPT diagram, we explore the correlations between u -band, H α , and IR luminosities by combing SCUSS data with the Sloan Digital Sky Survey and Wide-field Infrared Survey Explorer ( WISE ). The attenuation-corrected u -band luminosities are tightly correlated with the Balmer decrement-corrected H α luminosities with an rms scatter of ∼0.17 dex. The IR-corrected u luminosities are derived based on the correlations between the attenuation of u- band luminosities and WISE 12 (or 22) μ m luminosities, and then calibrated with the Balmer-corrected H α luminosities. The systematic residuals of these calibrations are tested against the physical properties over the ranges covered by our sample objects. We find that the best-fitting nonlinear relations are better than the linear ones and recommended to be applied in the measurement of SFRs. The systematic deviations mainly come from the pollution of old stellar population and the effect of dust extinction; therefore, a more detailed analysis is needed in future work.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1973

A technique for interpretation of multispectral remote sensor data

The author has identified the following significant results. The U.S. Army Engineer Waterways Experiment Station is engaged in a study to detect from ERTS-1 satellite data alterations to the absorption and scattering properties caused by movement of suspended particles and solutes in selected areas of the Chesapeake Bay and to correlate the data to determine the feasibility of delineating flow patterns, flushing action of the estuary, and sediment and pollutant dispersion. As a part of this study, ADP techniques have been developed that permit automatic interpretation of data from any multispectral remote sensor with computer systems which have limited memory capacity and computing speed. The multispectral remote sensor is considered as a reflectance spectrophotometer. The data which define the spectral reflectance characteristics of a scene are scanned pixel by pixel. Each pixel whose spectral reflectance matches a reference spectrum is identified, and the results are shown in a map that identifies the locations where spectrum matches were detected and spectrum that was matched. The interpretation technique is described and an example of interpreted data from ERTS-1 is presented.

Williamson, A. N.↗
NASA NTRS1974

Use of multiple discrete wall jets for delaying boundary layer separation

The effectiveness of a spanwise array of small discrete blowing nozzles in preventing separation of a turbulent boundary layer was investigated experimentally. The spacing, axial location, and momentum flux of the nozzles were varied in a systematic way, and overall performance was measured for each combination. Extensive mean velocity profiles were measured for one selected combination. Overall diffusion achieved before separation was correlated successfully with a momentum flux excess parameter, and in terms of this parameter discrete nozzles, when advantageously placed, were found to perform somewhat better than an optimally placed two-dimensional jet slot.

Mclean, J. D.↗
NASA NTRS1974

Dynamics of Playa lakes in the Texas High Plains

Three small playa lake basins on the Texas High Plains were originally selected as ERTS-1 test sites to attempt correlation of ERTS-1 imagery with the water balance ecosystem and geology/morphology of the lake basins. The 5-mile long large Double Lakes playa complex was also instrumented as an alternate test site. Analysis of bands 6 and 7 of ERTS-1 MSS imagery shows that lake basins as small as 200 m in diameter (+ or - 10 acres) can be reliably classified as being wet or dry, thus supplying the methodology for a rapid, periodic census of surface water. A cost/benefit analysis reveals that the use of MSS imagery for such a census results in a 66 to 200-fold cost reduction when compared to the costs of using other conventional methods.

Reeves, C. C., Jr.↗
NASA NTRS1978

On the electronic structure of the 2 1A1 state of methylene

The electronic structure of the 2 1A1 state of methylene is studied using multiconfiguration self-consistent-field and extended configuration interaction wavefunctions, as a prelude to a detailed investigation of the role of excited states in the chemistry of carbenes. Using selected one-electron properties as a guide, correlated wavefunctions obtained by different approaches are compared for the purpose of establishing qualitative differences between 1 1A1 and 2 1A1 states.

Bauschlicher, C. W., Jr.↗
NASA NTRS1985

Determining a carbohydrate profile for Hansenula polymorpha

The determination of the levels of carbohydrates in the yeast Hansenula polymorpha required the development of new analytical procedures. Existing fractionation and analytical methods were adapted to deal with the problems involved with the lysis of whole cells. Using these new procedures, the complete carbohydrate profiles of H. polymorpha and selected mutant strains were determined and shown to correlate favourably with previously published results.

Petersen, G. R.↗
NASA NTRS1992

Kanerva's sparse distributed memory with multiple hamming thresholds

If the stored input patterns of Kanerva's Sparse Distributed Memory (SDM) are highly correlated, utilization of the storage capacity is very low compared to the case of uniformly distributed random input patterns. We consider a variation of SDM that has a better storage capacity utilization for correlated input patterns. This approach uses a separate selection threshold for each physical storage address or hard location. The selection of the hard locations for reading or writing can be done in parallel of which SDM implementations can benefit.

Pohja, Seppo↗
NASA NTRS1992

Flutter analysis of supersonic axial flow cascades using a high resolution Euler solver. Part 1: Formulation and validation

This report presents, in two parts, a dynamic aeroelastic stability (flutter) analysis of a cascade of blades in supersonic axial flow. Each blade of the cascade is modeled as a typical section having pitching and plunging degrees of freedom. Aerodynamic forces are obtained from a time accurate, unsteady, two-dimensional cascade solver based on the Euler equations. The solver uses a time marching flux-difference splitting (FDS) scheme. Flutter stability is analyzed in the frequency domain. The unsteady force coefficients required in the analysis are obtained by harmonically oscillating (HO) the blades for a given flow condition, oscillation frequency, and interblade phase angle. The calculated time history of the forces is then Fourier decomposed to give the required unsteady force coefficients. An influence coefficient (IC) method and a pulse response (PR) method are also implemented to reduce the computational time for the calculation of the unsteady force coefficients for any phase angle and oscillation frequency. Part 1, this report, presents these analysis methods and their validation by comparison with results obtained from linear theory for a selected flat plate cascade geometry. A typical calculation for a rotor airfoil is also included to show the applicability of the present solver for airfoil configurations. The predicted unsteady aerodynamic forces for a selected flat plate cascade geometry and flow conditions correlated well with those obtained from linear theory for different interblade phase angles and oscillation frequencies. All the three methods of predicting unsteady force coefficients, namely, HO, IC, and PR, showed good correlations with each other. It was established that only a single calculation with four blade passages is required to calculate the aerodynamic forces for any phase angle for a cascade consisting of any number of blades, for any value of the oscillation frequency. Flutter results, including mistuning effects, for a cascade of stator airfoils are presented in Part 2 of the report.

Reddy, T. S. R.↗
NASA NTRS1994

Acetone in the atmosphere: Distribution, sources, and sinks

Acetone (CH3COCH3) was found to be the dominant nonmethane organic species present in the atmosphere sampled primarily over eastern Canada (0-6 km, 35 deg-65 deg N) during ABLE3B (July to August 1990). A concentration range of 357 to 2310 ppt (= 10(exp -12) v/v) with a mean value of 1140 +/- 413 ppt was measured. Under extremely clean conditions, generally involving Arctic flows, lowest (background) mixing ratios of 550 +/- 100 ppt were present in much of the troposphere studied. Correlations between atmospheric mixing ratios of acetone and select species such as C2H2, CO, C3H8, C2Cl4 and isoprene provided important clues to its possible sources and to the causes of its atmospheric variability. Biomass burning as a source of acetone has been identified for the first time. By using atmospheric data and three-dimensional photochemical models, a global acetone source of 40-60 Tg (= 10(exp 12) g)/yr is estimated to be present. Secondary formation from the atmospheric oxidation of precursor hydrocarbons (principally propane, isobutane, and isobutene) provides the single largest source (51%). The remainder is attributable to biomass burning (26%), direct biogenic emissions (21%), and primary anthropogenic emissions (3%). Atmospheric removal of acetone is estimated to be due to photolysis (64%), reaction with OH radicals (24%), and deposition (12%). Model calculations also suggest that acetone photolysis contributed significantly to PAN formation (100-200 ppt) in the middle and upper troposphere of the sampled region and may be important globally. While the source-sink equation appears to be roughly balanced, much more atmospheric and source data, especially from the southern hemisphere, are needed to reliably quantify the atmospheric budget of acetone.

Singh, H. B.↗
NASA NTRS1998

Autonomous Image Processing Algorithms Locate Region-of-Interests: The Mars Rover Application

In this report, we demonstrate that bottom-up IPA's, image-processing algorithms, can perform a new visual task to select and locate Regions-Of-Interests (ROIs). This task has been defined on the basis of a theory of top-down human vision, the scanpath theory. Further, using measures, Sp and Ss, the similarity of location and ordering, respectively, developed over the years in studying human perception and the active looking role of eye movements, we could quantify the efficient and efficacious manner that IPAs can imitate human vision in located ROIS. The means to quantitatively evaluate IPA performance has been an important part of our study. In fact, these measures were essential in choosing from the initial wide variety of IPAS, that particular one that best serves for a type of picture and for a required task. It should be emphasized that the selection of efficient IPAs has depended upon their correlation with actual human chosen ROIs for the same type of picture and for the same required task accomplishment.

Privitera, Claudio↗