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DOE OSTI2026

Dataset_for_Conserved_macromolecular_architecture_of_Poplar_secondary_cell_walls_revealed_by_ssNMR_and_atomistic_modeling

This dataset contains solid-state 13C NMR data and atomistic molecular dynamics simulation files supporting the study of nanoscale secondary cell wall architecture across 13 genetically diverse Populus trichocarpa genotypes grown under uniform greenhouse conditions in 13C-enriched CO2 atmospheres (~89% 13C enrichment).The dataset contains two collections of solid-state 13C NMR data. (1) 200 MHz data (Bruker Avance III HD, 4 mm HX probe, 10 kHz MAS): raw Bruker TopSpin experiment folders and DMFIT-exported ascii spectra for selective and non-selective 1D 13C-13C spin diffusion experiments (3000 ms mixing) used to quantify inter-polymer spatial proximities, and short-mixing (1 ms) reference spectra used for polymeric abundance quantification by spectral deconvolution. (2) 600 MHz data (Bruker Avance III, 1.6 mm PhoenixNMR HXY probe, 30 kHz MAS): raw Bruker TopSpin experiment folders containing 2D CORD, 2D CP-INADEQUATE, and 13C/1H relaxation (T1, T1rho) experiments for all 13 genotypes, with processed Excel workbooks per experiment type. Molecular dynamics simulation code, coordinate files, and analysis scripts (NAMD/CHARMM/Python) for six atomistic cell wall models are included. Summarized ssNMR data are compiled into a single excel file and subjected to statistical analysis. Multivariate analysis code (PCA, Pearson correlation) and summary data are provided as excel worksheets and Jupyter notebooks (Python 3).

09 BIOMASS FUELS↗

DOE OSTI2018

Agricultural Burning and Air Quality over Northern India: A Synergistic Analysis using NASA’s A-train Satellite Data and Ground Measurements

In recent years, New Delhi, the capital city of India, has been ranked among the most polluted cities in the world in terms of air quality related to Particulate Matter (PM). In this paper, we show that the PM 2.5 , a major component of the measure of air quality, over New Delhi is strongly impacted by the agricultural fires in the north-western Indian states of Punjab and Haryana during the post-monsoon season (October and November). Using data from NASA’s A-train sensors (MODIS, OMI, and CALIOP) in conjunction with the ground-level PM 2.5 mass concentration measured at the US Embassy site in New Delhi (2013-2015), and back-trajectory analysis, it is shown that the smoke particles produced from numerous fires in Punjab and Haryana are advected over the national capital region under the influence of north-westerly winds, thereby greatly increasing the ground-level PM 2.5 from 50 µg/m -3 before the onset of burning in early October to as high as 300 µg/m -3 (24-hour averaged, 7-day running mean) during the peak burning period in early November. Relationships between the satellite measurements of fire counts and aerosols in the crop burning region and PM 2.5 over New Delhi are found to be strongly correlated. A linear regression analysis reveals that increments in the fire counts, aerosol optical depth, UV Aerosol Index, and aerosol absorption optical depth by 100, 1.0, 1.0, and 0.1 over the burning areas result in an increase in PM 2.5 by 20, 47, 134, and 142 µg/m -3 , respectively, over New Delhi. Back-trajectory analysis shows that about 74%, 62%, and 51% of total number of daily trajectories for altitudes 10 m, 500 m, and 1500 m, respectively, intercepted the biomass burning region before arriving at the receptor location in New Delhi; this further corroborates the transport mechanism observed in the satellite data. A 15-year long record of A-train satellite measurements shows an increasing number of agricultural fires (29% higher) and aerosol loading during the second half of the record (2009-2015) compared to that during the first half (2002-2008), which is one of the major concerns for the deteriorating air quality in the region.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

COMPARISON OF CHAOTIC AND FRACTAL PROPERTIES OF POLAR FACULAE WITH SUNSPOT ACTIVITY

The solar magnetic activity is governed by a complex dynamo mechanism and exhibits a nonlinear dissipation behavior in nature. The chaotic and fractal properties of solar time series are of great importance to understanding the solar dynamo actions, especially with regard to the nonlinear dynamo theories. In the present work, several nonlinear analysis approaches are proposed to investigate the nonlinear dynamical behavior of the polar faculae and sunspot activity for the time interval from 1951 August to 1998 December. The following prominent results are found: (1) both the high- and the low-latitude solar activity are governed by a three-dimensional chaotic attractor, and the chaotic behavior of polar faculae is the most complex, followed by that of the sunspot areas, and then the sunspot numbers; (2) both the high- and low-latitude solar activity exhibit a high degree of persistent behavior, and their fractal nature is due to such long-range correlation; (3) the solar magnetic activity cycle is predictable in nature, but the high-accuracy prediction should only be done for short- to mid-term due to its intrinsically dynamical complexity. With the help of the Babcock–Leighton dynamo model, we suggest that the nonlinear coupling of the polar magnetic fields with strong active-region fields exhibits a complex manner, causing the statistical similarities and differences between the polar faculae and the sunspot-related indicators.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Quantitative assessment of fitting errors associated with streak camera noise in Thomson scattering data analysis

Thomson scattering measurements in high energy density experiments are often recorded using optical streak cameras. In the low-signal regime, noise introduced by the streak camera can become an important and sometimes the dominant source of measurement uncertainty. In this paper, we present a formal method of accounting for the presence of streak camera noise in our measurements. We present a phenomenological description of the noise generation mechanisms and present a statistical model that may be used to construct the covariance matrix associated with a given measurement. This model is benchmarked against simulations of streak camera images. We demonstrate how this covariance may then be used to weight fitting of the data and provide quantitative assessments of the uncertainty in the fitting parameters determined by the best fit to the data and build confidence in the ability to make statistically significant measurements in the low-signal regime, where spatial correlations in the noise become apparent. These methods will have general applicability to other measurements made using optical streak cameras.

47 OTHER INSTRUMENTATION↗

NASA NTRS1986

Microstructure/mechanical property relationships for various thermal treatments of Al-Cu-Mg-X PM aluminum alloys

The thermal response and aging behavior of three 2XXX-series powder metallurgy aluminum alloys have been investigated, using Rockwell B hardness measurements, optical and electron microscopy, and energy-dispersive chemical analysis, in order to correlate microstructure with measured mechanical properties. Results of the thermal response study indicated that an increased solution heat treatment temperature was effective in resolutionizing large primary constituents in the alloy bearing more copper but had no apparent effect on the microconstituents of the other two. Aging studies conducted at room temperature and at 120, 150, and 180 C for times ranging up to 60 days indicated that classic aging response curves, as determined by hardness measurements, occurred at lower aging temperatures than were previously studied for these alloys, as well as at lower aging temperatures than are commonly used for ingot metallurgy alloys of similar compositions. Microstructural examination and fracture surface analysis of peak-aged tension specimens indicated that the highest tensile strengths are associated with extremely fine and homogeneous distributions of theta-prime or S-prime phases combined with low levels of both large constituent particles and dispersoids. Examination of the results suggest that refined solution heat treatments and lower aging temperatures may be necessary to achieve optimum mechanical properties for these 2XXX series alloys.

Blackburn, L. B.↗

DOE OSTI2015

Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated

With the goal of computing quantum free energy landscapes of reactive (bio)chemical systems in multi-dimensional space, we combine the metadynamics technique for sampling potential energy surfaces with the ab initio path integral approach to treating nuclear quantum motion. This unified method is applied to the double proton transfer process in the formic acid dimer (FAD), in order to study the nuclear quantum effects at finite temperatures without imposing a one-dimensional reaction coordinate or reducing the dimensionality. Importantly, the ab initio path integral metadynamics technique allows one to treat the hydrogen bonds and concomitant proton transfers in FAD strictly independently and thus provides direct access to the much discussed issue of whether the double proton transfer proceeds via a stepwise or concerted mechanism. The quantum free energy landscape we compute for this H-bonded molecular complex reveals that the two protons move in a concerted fashion from initial to product state, yet world-line analysis of the quantum correlations demonstrates that the protons are as quantum-uncorrelated at the transition state as they are when close to the equilibrium structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1986

Jet model for slot film cooling with effect of free-stream and coolant turbulence

An analysis was performed utilizing the model of a wall jet for obtaining equations that will predict slot film-cooling efficiency under conditions of variable turbulence intensity, flow, and temperature. The analysis, in addition to assessing the effects of the above variables, makes a distinction between an initial region and a fully developed region. Such a distinction is important in determining the role that the turbulence intensity of the coolant plays in effecting film-cooling effectiveness in the area of the slot exit. The results of the analysis were used in the correlation of the results of a well-designed film-cooling experiment. The result of the analysis and experiment was equations that predicted film-cooling efficiency within + or - 4% average deviation for lateral free-stream turbulence intensities up to 24% and blowing rates up to 1.9. These equations should be useful in determining the optimum quantity of cooling air requried for protecting the wall of a combustor.

Simon, Frederick F.↗

NASA NTRS1990

Review and statistical analysis of the ultrasonic velocity method for estimating the porosity fraction in polycrystalline materials

A review and statistical analysis of the ultrasonic velocity method for estimating the porosity fraction in polycrystalline materials is presented. Initially, a semi-empirical model is developed showing the origin of the linear relationship between ultrasonic velocity and porosity fraction. Then, from a compilation of data produced by many researchers, scatter plots of velocity versus percent porosity data are shown for Al2O3, MgO, porcelain-based ceramics, PZT, SiC, Si3N4, steel, tungsten, UO2,(U0.30Pu0.70)C, and YBa2Cu3O(7-x). Linear regression analysis produced predicted slope, intercept, correlation coefficient, level of significance, and confidence interval statistics for the data. Velocity values predicted from regression analysis for fully-dense materials are in good agreement with those calculated from elastic properties.

Roth, D. J.↗

NASA NTRS1991

Review and statistical analysis of the use of ultrasonic velocity for estimating the porosity fraction in polycrystalline materials

A review and statistical analysis of the ultrasonic velocity method for estimating the porosity fraction in polycrystalline materials is presented. Initially, a semiempirical model is developed showing the origin of the linear relationship between ultrasonic velocity and porosity fraction. Then, from a compilation of data produced by many researchers, scatter plots of velocity versus percent porosity data are shown for Al2O3, MgO, porcelain-based ceramics, PZT, SiC, Si3N4, steel, tungsten, UO2,(U0.30Pu0.70)C, and YBa2Cu3O(7-x). Linear regression analysis produces predicted slope, intercept, correlation coefficient, level of significance, and confidence interval statistics for the data. Velocity values predicted from regression analysis of fully-dense materials are in good agreement with those calculated from elastic properties.

Roth, D. J.↗

DOE OSTI2021

Core Mass Estimates in Strong Lensing Galaxy Clusters Using a Single-halo Lens Model

The core mass of galaxy clusters is an important probe of structure formation. Here we evaluate the use of a single-halo model (SHM) as an efficient method to estimate the strong lensing cluster core mass, testing it with ray-traced images from the Outer Rim simulation. Unlike detailed lens models, the SHM represents the cluster mass distribution with a single halo and can be automatically generated from the measured lensing constraints. In this work we find that the projected core mass estimated with this method, $M_{\text{SHM}}$, has a scatter of 8.52% and a bias of 0.90% compared to the "true" mass within the same aperture. Our analysis shows no systematic correlation between the scatter or bias and the lens-source system properties. The bias and scatter can be reduced to 3.26% and 0.34%, respectively, by excluding models that fail a visual inspection test. We find that the SHM success depends on the lensing geometry, with single giant arc configurations accounting for most of the failed cases due to their limiting constraining power. When excluding such cases, we measure a scatter and bias of 3.88% and 0.84%, respectively. Finally, we find that when the source redshift is unknown, the model-predicted redshifts are overestimated, and the $M_{\text{SHM}}$ is underestimated by a few percent, highlighting the importance of securing spectroscopic redshifts of background sources. Our analysis provides a quantitative characterization of $M_{\text{SHM}}$, enabling its efficient use as a tool to estimate the strong lensing cluster core masses in the large samples, expected from current and future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

TWO-COMPONENT STRUCTURE OF THE H{beta} BROAD-LINE REGION IN QUASARS. I. EVIDENCE FROM SPECTRAL PRINCIPAL COMPONENT ANALYSIS

We report on a spectral principal component analysis (SPCA) of a sample of 816 quasars, selected to have small Fe II velocity shifts with spectral coverage in the rest wavelength range 3500-5500 A. The sample is explicitly designed to mitigate spurious effects on SPCA induced by Fe II velocity shifts. We improve the algorithm of SPCA in the literature and introduce a new quantity, the fractional-contribution spectrum, that effectively identifies the emission features encoded in each eigenspectrum. The first eigenspectrum clearly records the power-law continuum and very broad Balmer emission lines. Narrow emission lines dominate the second eigenspectrum. The third eigenspectrum represents the Fe II emission and a component of the Balmer lines with kinematically similar intermediate-velocity widths. Correlations between the weights of the eigenspectra and parametric measurements of line strength and continuum slope confirm the above interpretation for the eigenspectra. Monte Carlo simulations demonstrate the validity of our method to recognize cross talk in SPCA and firmly rule out a single-component model for broad H{beta}. We also present the results of SPCA for four other samples that contain quasars in bins of larger Fe II velocity shift; similar eigenspectra are obtained. We propose that the H{beta}-emitting region has two kinematically distinct components: one with very large velocities whose strength correlates with the continuum shape and another with more modest, intermediate velocities that is closely coupled to the gas that gives rise to Fe II emission.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1990

Failure analysis and modeling of a VAXcluster system

This paper discusses the results of a measurement-based analysis of real error data collected from a DEC VAXcluster multicomputer system. In addition to evaluating basic system dependability characteristics such as error and failure distributions and hazard rates for both individual machines and for the VAXcluster, reward models were developed to analyze the impact of failures on the system as a whole. The results show that more than 46 percent of all failures were due to errors in shared resources. This is despite the fact that these errors have a recovery probability greater than 0.99. The hazard rate calculations show that not only errors, but also failures occur in bursts. Approximately 40 percent of all failures occur in bursts and involved multiple machines. This result indicates that correlated failures are significant. Analysis of rewards shows that software errors have the lowest reward (0.05 vs 0.74 for disk errors). The expected reward rate (reliability measure) of the VAXcluster drops to 0.5 in 18 hours for the 7-out-of-7 model and in 80 days for the 3-out-of-7 model.

Tang, Dong↗

DOE OSTI2016

SU-F-R-25: Automatic Identification of Suspicious Recurrent/residual Disease Regions After Prostatectomy

Purpose: To automatically identify and outline suspicious regions of recurrent or residual disease in the prostate bed using Dynamic Contrast Enhanced-MRI (DCE-MRI) in patients after prostatectomy. Methods: Twenty-two patients presenting for salvage radiotherapy and with identified Gross Tumor Volume (GTV) in the prostate bed were retrospectively analyzed. The MRI data consisted of Axial T2weighted-MRI (T2w) of the pelvis: resolution 1.25×1.25×2.5 mm; Field of View (FOV): 320×320 mm; slice thickness=2.5mm; 72 slices; and Dynamic Contrast Enhanced MRI (DCE-MRI)–12 series of T1w with identical spatial resolution to T2w and at 30–34s temporal resolution. Unsupervised pattern recognition was used to decompose the 4D DCE data as the product W.H of weights W of k patterns H. A well-perfused pattern Hwp was identified and the weight map Wwp associated to Hwp was used to delineate suspicious volumes. Threshold of Wwp set at mean(Wwp)+S*std(Wwp), S=1,1.5,2 and 2.5 defined four volumes labeled as DCE1.0 to DCE2.5. These volumes were displayed on T2w and, along with GTV, were correlated with the highest pre-treatment PSA values, and with pharmacokinetic analysis constants. Results: GTV was significantly correlated with DCE2.0(ρ= 0.60, p<0.003), and DCE 2.5 (ρ=0.58, p=0.004)). Significant correlation was found between highest pre-treatment PSA and GTV(ρ=0.42, p<0.049), DCE2.0(ρ= 0.52, p<0.012), and DCE 2.5 (ρ=0.67, p<<0.01)). Kruskal-Wallis analysis showed that Ktrans median value was statistically different between non-specific prostate bed tissue NSPBT and both GTV (p<<0.001) and DCE2.5 (p<<0.001), but while median Ve was statistically different between DCE2.5 and NSPBT (p=0.002), it was not statistically different between GTV and NSPBT (p=0.054), suggesting that automatic volumes capture more accurately the area of malignancy. Conclusion: Software developed for identification and visualization of suspicions regions in DCE-MRI from post-prostatectomy patients has been validated by PSA and pharmacokinetic constants analysis showing that it generates clinically relevant volumes.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1994

Correlated noise in the COBE DMR sky maps

The Cosmic Background Explorer Satellite Differential Radiometer (COBE DMR) sky maps contain low-level correlated noise. We obtain estimates of the amplitude and pattern of the correlated noise from three techniques: angular averages of the covariance matrix, Monte Carlo simulations of two-point correlation functions and direct analysis of the DMR maps. The results from the three methods are mutually consistent. The noise covariance matrix of a DMR sky maps is diagonal to an accuracy of better than 1%. For a given sky pixel, the dominant noise covariance occure with the ring of pixels at an angular separation of 60 deg due to the 60 deg separation of the DMR horns. The mean covariance at 60 deg is 0.45%((sup +0.18)(sub -0.14)) of the mean variance. Additionally, the variance in a given pixel is 0.7% greater than would be expected from a single beam experiment with the same noise properties. Autocorrelation functions suffer from a approximately 1.5 sigma positive bias at 60 deg while cross-correlations have no bias. Published COBE DMR results are not significantly affected by correlated noise.

Lineweaver, C. H.↗

DOE OSTI2016

A NEW METHOD FOR FINDING POINT SOURCES IN HIGH-ENERGY NEUTRINO DATA

The IceCube collaboration has reported the first detection of high-energy astrophysical neutrinos, including ∼50 high-energy starting events, but no individual sources have been identified. It is therefore important to develop the most sensitive and efficient possible algorithms to identify the point sources of these neutrinos. The most popular current method works by exploring a dense grid of possible directions to individual sources, and identifying the single direction with the maximum probability of having produced multiple detected neutrinos. This method has numerous strengths, but it is computationally intensive and because it focuses on the single best location for a point source, additional point sources are not included in the evidence. We propose a new maximum likelihood method that uses the angular separations between all pairs of neutrinos in the data. Unlike existing autocorrelation methods for this type of analysis, which also use angular separations between neutrino pairs, our method incorporates information about the point-spread function and can identify individual point sources. We find that if the angular resolution is a few degrees or better, then this approach reduces both false positive and false negative errors compared to the current method, and is also more computationally efficient up to, potentially, hundreds of thousands of detected neutrinos.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

SU-F-I-31: Reproducibility of An Automatic Exposure Control Technique in the Low-Dose CT Scan of Cardiac PET/CT Exams

Purpose: Two separate low-dose CT scans are usually performed for attenuation correction of rest and stress N-13 ammonia PET/CT myocardial perfusion imaging (PET/CT). We utilize an automatic exposure control (AEC) technique to reduce CT radiation dose while maintaining perfusion image quality. Our goal is to assess the reproducibility of displayed CT dose index (CTDI) on same-day repeat CT scans (CT1 and CT2). Methods: Retrospectively, we reviewed CT images of PET/CT studies performed on the same day. Low-dose CT utilized AEC technique based on tube current modulation called Smart-mA. The scan parameters were 64 × 0.625mm collimation, 5mm slice thickness, 0.984 pitch, 1-sec rotation time, 120 kVp, and noise index 50 with a range of 10–200 mA. The scan length matched with PET field of view (FOV) with the heart near the middle of axial FOV. We identified the reference slice number (RS) for an anatomical landmark (carina) and used it to estimate axial shift between two CTs. For patient size, we measured an effective diameter on the reference slice. The effect of patient positioning to CTDI was evaluated using the table height. We calculated the absolute percent difference of the CTDI (%diff) for estimation of the reproducibility. Results: The study included 168 adults with an average body-mass index of 31.72 ± 9.10 (kg/m{sup 2}) and effective diameter was 32.72 ± 4.60 cm. The average CTDI was 1.95 ± 1.40 mGy for CT1 and 1.97 ± 1.42mGy for CT2. The mean %diff was 7.8 ± 6.8%. Linear regression analysis showed a significant correlation between the table height and %diff CTDI. (r=0.82, p<0.001) Conclusion: We have shown for the first time in human subjects, using two same-day CT images, that the AEC technique in low-dose CT is reproducible within 10% and significantly depends on the patient centering.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1971

Lessons learned from a decade of international space cooperation.

A case history of the Alouette/ISIS series is presented, giving attention to aspects of U.S.-Canadian cooperation in this program. The project is only one example of a broad network of international cooperative relationships established by NASA over the past decade. Participation by other countries in important space science and applications projects is not limited to those providing flight hardware or conducting flight observations. Much valuable work is done on the ground, ranging from analysis in the laboratories of samples returned from the moon to correlated ground-based reception and analysis of radio beacon signals from satellites. It was found that cooperation is more likely to proceed smoothly and produce beneficial results if it is focused on projects that are clearly defined and agreed on in advance.

Barnes, R. J. H.↗

NASA NTRS1990

Correlation of AH-1G airframe flight vibration data with a coupled rotor-fuselage analysis

The formulation and features of the Rotor-Airframe Comprehensive Analysis Program (RACAP) is described. The analysis employs a frequency domain, transfer matrix approach for the blade structural model, a time domain wake or momentum theory aerodynamic model, and impedance matching for rotor-fuselage coupling. The analysis is applied to the AH-1G helicopter, and a correlation study is conducted on fuselage vibration predictions. The purpose of the study is to evaluate the state-of-the-art in helicopter fuselage vibration prediction technology. The fuselage vibration predicted using RACAP are fairly good in the vertical direction and somewhat deficient in the lateral/longitudinal directions. Some of these deficiencies are traced to the fuselage finite element model.

Sangha, K.↗