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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 OSTI2023

HPLC-Parallel accelerator and molecular mass spectrometry analysis of 14 C-labeled amino acids

Accelerator mass spectrometry (AMS) is the method of choice for quantitation of low amounts of 14 C-labeled biomolecules. Despite exquisite sensitivity, an important limitation of AMS is its inability to provide structural information about the analyte. This limitation is not critical when the labeled compounds are well-characterized prior to AMS analysis. However, analyte identity is important in other experiments where, for example, a compound is metabolized and the structures of its metabolites are not known. We previously described a moving wire interface that enables direct AMS measurement of liquid sample in the form of discrete drops or HPLC eluent without the need for individual fraction collection, termed liquid sample-AMS (LS-AMS). Here, we now report the coupling of LS-AMS with a molecular mass spectrometer, providing parallel accelerator and molecular mass spectrometry (PAMMS) detection of analytes separated by liquid chromatography. The repeatability of the method was examined by performing repeated injections of 14 C-labeled tryptophan, and relative standard deviations of the 14 C peak areas were ≤10.57% after applying a normalization factor based on a standard. Five 14 C-labeled amino acids were separated and detected to provide simultaneous quantitative AMS and structural MS data, and AMS results were compared with solid sample-AMS (SS-AMS) data using Bland-Altman plots. To demonstrate the utility of the workflow, yeast cells were grown in a medium with 14 C-labeled tryptophan. The cell extracts were analyzed by PAMMS, and 14 C was detected in tryptophan and its metabolite kynurenine.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2022

Assessments of epistemic uncertainty using Gaussian stochastic weight averaging for fluid-flow regression

Here, we use Gaussian stochastic weight averaging (SWAG) to assess the epistemic uncertainty associated with neural-network-based function approximation relevant to fluid flows. SWAG approximates a posterior Gaussian distribution of each weight, given training data, and a constant learning rate. Having access to this distribution, it is able to create multiple models with various combinations of sampled weights, which can be used to obtain ensemble predictions. The average of such an ensemble can be regarded as the 'mean estimation', whereas its standard deviation can be used to construct 'confidence intervals', which enable us to perform uncertainty quantification (UQ) with regard to the training process of neural networks. We utilize representative neural-network-based function approximation tasks for the following cases: (i) a two-dimensional circular-cylinder wake; (ii) the DayMET dataset (maximum daily temperature in North America); (iii) a three-dimensional square-cylinder wake; and (iv) urban flow, to assess the generalizability of the present idea for a wide range of complex datasets. SWAG-based UQ can be applied regardless of the network architecture, and therefore, we demonstrate the applicability of the method for two types of neural networks: (i) global field reconstruction from sparse sensors by combining convolutional neural network (CNN) and multi-layer perceptron (MLP); and (ii) far-field state estimation from sectional data with two-dimensional CNN. We find that SWAG can obtain physically-interpretable confidence-interval estimates from the perspective of epistemic uncertainty. This capability supports its use for a wide range of problems in science and engineering.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Accurate Prediction of Adiabatic Ionization Potentials of Organic Molecules using Quantum Chemistry Assisted Machine Learning

In previous work (Dandu et al., J. Phys. Chem. A, 2022, 126, 4528–4536), we were successful in predicting accurate atomization energies of organic molecules using machine learning (ML) models, obtaining an accuracy as low as 0.1 kcal/mol compared to the G4MP2 method. In this work, we extend the use of these ML models to adiabatic ionization potentials on data sets of energies generated using quantum chemical calculations. Atomic specific corrections that were found to improve atomization energies from quantum chemical calculations have also been used in this study to improve ionization potentials. Here, the quantum chemical calculations were performed on 3405 molecules containing eight or fewer non-hydrogen atoms derived from the QM9 data set, using the B3LYP functional with the 6–31G(2df,p) basis set for optimization. Low-fidelity IPs for these structures were obtained using two density functional methods: B3LYP/6–31+G(2df,p) and ωB97XD/6–311+G(3df,2p). Highly accurate G4MP2 calculations were performed on these optimized structures to obtain high-fidelity IPs to use in ML models based on the low-fidelity IPs. Our best performing ML methods gave IPs of organic molecules within a mean absolute deviation of 0.035 eV from the G4MP2 IPs for the whole data set. This work demonstrates that ML predictions assisted by quantum chemical calculations can be used to successfully predict IPs of organic molecules for use in high throughput screening.

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

Importance of self-interaction-error removal in density functional calculations on water cluster anions

Accurate description of the excess charge in water cluster anions is challenging for standard semi-local and (global) hybrid density functional approximations (DFAs). Using the recent unitary invariant implementation of the Perdew–Zunger self-interaction correction (SIC) method using Fermi-Löwdin orbitals, we assess the effect of self-interaction error on the vertical detachment energies of water cluster anions with the local spin density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation, and the strongly constrained and appropriately normed (SCAN) meta-GGA functionals. Our results show that for the relative energies of isomers with respect to reference CCSD(T) values, the uncorrected SCAN functional has the smallest deviation of 21 meV, better than that for the MP2 method. The performance of SIC-SCAN is comparable to that of MP2 and is better than SIC-LSDA and SIC-PBE, but it reverses the ordering of the two lowest isomers for water hexamer anions. Removing self interaction error (SIE) corrects the tendency of LSDA, PBE, and SCAN to over-bind the extra electron. The vertical detachment energies (VDEs) of water cluster anions, obtained from the total energy differences of corresponding anion and neutral clusters, are significantly improved by removing self-interaction and are better than the hybrid B3LYP functional, but fall short of MP2 accuracy. Removing SIE results in substantial improvement in the position of the eigenvalue of the extra electron. The negative of the highest occupied eigenvalue after SIC provides an excellent approximation to the VDE, especially for SIC-PBE where the mean absolute error with respect to CCSD(T) is only 17 meV, the best among all approximations compared in this work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Development of the Channel Cut Monochromator with Curved Reflecting Surfaces at NSRL

To simplify the complicated mechanism of the traditional double crystal monochromator for synchrotron radiation, a kind of channel cut monochromator with curved reflecting surfaces to fix the exit beam position was successfully developed at NSRL. The performance of this monochromator, which includes the relative efficiency, diffraction bandwidth and deviation of the beam spot, was calculated and measured. The analysis of these results are presented in this paper.

43 PARTICLE ACCELERATORS↗
DOE OSTI2011

Final state interactions and the Sivers function

The non-vanishing of naive T-odd parton distributions function can be explained by the existence of the gauge link which emerges from the factorized description of the deep inelastic scattering cross section into perturbatively calculable and non-perturbative factors. This path ordered exponential describes initial / final-state interactions of the active parton due to soft gluon exchanges with the target remnants. Although these interactions are non-perturbative, studies of final state interactions have been approximated by perturbative one-gluon exchange in Abelian models. We include higher-order gluonic contributions from the gauge link by applying non-perturbative eikonal methods, incorporating color degrees of freedom in a calculation of the Sivers function. In this context we study the effects of color by considering the FSIs with with Abelian and non-Abelian gluon interactions. We confirm the large N{sub c} QCD scaling behavior of Sivers functions and further uncover the deviations for finite N{sub c}. Within this framework of FSIs we perform a quantitative check of approximate relations between T-odd TMDs and GPD which goes beyond the discussion of overall signs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Role of deuterium desorption kinetics on the thermionic emission properties of polycrystalline diamond films with respect to kinetic isotope effects

The desorption kinetics of deuterium from polycrystalline chemical vapor deposited diamond films were characterized by monitoring the isothermal thermionic emission current behavior. The reaction was observed to follow a first-order trend as evidenced by the decay rate of the thermionic emission current over time which is in agreement with previously reported studies. However, an Arrhenius plot of the reaction rates at each tested temperature did not exhibit the typical linear behavior which appears to contradict past observations of the hydrogen (or deuterium) desorption reaction from diamond. This observed deviation from linearity, specifically at lower temperatures, has been attributed to non-classical processes. Though no known previous studies reported similar deviations, a reanalysis of the data obtained in the present study was performed to account for tunneling which appeared to add merit to this hypothesis. Additional investigations were performed by reevaluating previously reported data involving the desorption of hydrogen (as opposed to deuterium) from diamond which further indicated this reaction to be dominated by tunneling at the temperatures tested in this study (<775 °C). An activation energy of 3.19 eV and a pre-exponential constant of 2.3 × 10{sup 12} s{sup −1} were determined for the desorption reaction of deuterium from diamond which is in agreement with previously reported studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Reliable clock estimation using linear weighted fusion based on pairwise broadcast synchronization

Clock synchronization in wireless sensor networks (WSNs) has been studied extensively in recent years and many protocols are put forward based on the point of statistical signal processing, which is an effective way to optimize accuracy. However, the accuracy derived from the statistical data can be improved mainly by sufficient packets exchange, which will consume the limited power resources greatly. In this paper, a reliable clock estimation using linear weighted fusion based on pairwise broadcast synchronization is proposed to optimize sync accuracy without expending additional sync packets. As a contribution, a linear weighted fusion scheme for multiple clock deviations is constructed with the collaborative sensing of clock timestamp. And the fusion weight is defined by the covariance of sync errors for different clock deviations. Extensive simulation results show that the proposed approach can achieve better performance in terms of sync overhead and sync accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Demonstration of reconstruction-free static magnetic control of DIII-D plasma with deep reinforcement learning

This paper presents the development and experimental validation of a reinforcement learning (RL)-based magnetic controller on the DIII-D tokamak. The controller directly maps raw magnetic diagnostic signals to actuator commands, replacing the traditional isoflux control algorithm based on equilibrium reconstruction. Four RL controllers are trained using the Soft Actor–Critic algorithm with an asymmetric Actor–Critic architecture in the NSFsim simulator. All controllers are deployed in the DIII-D Plasma Control System and operated with a 4 kHz feedback loop. Two randomization strategies are evaluated during training: evolving kinetic profiles and fixed kinetic profiles within each episode. The latter approach is found to better capture experimental deviations in the current density profile and to provide overall improved control performance. Robust operation is demonstrated across heating power scans in both L- and H-mode plasmas, as well as during transient events such as L–H transitions and pellet injections. Control errors in plasma shape and radial position remained within 1.5–2.0 cm and 1 cm, respectively. A notable discrepancy was observed in the vertical X-point position, with errors of up to approximately 4 cm, attributed to the current density distribution mismatches between simulations and experiments.

DIII-D↗
DOE OSTI2010

Nonclassical correlation in NMR quadrupolar systems

The existence of quantum correlation (as revealed by quantum discord), other than entanglement and its role in quantum-information processing (QIP), is a current subject for discussion. In particular, it has been suggested that this nonclassical correlation may provide computational speedup for some quantum algorithms. In this regard, bulk nuclear magnetic resonance (NMR) has been successfully used as a test bench for many QIP implementations, although it has also been continuously criticized for not presenting entanglement in most of the systems used so far. In this paper, we report a theoretical and experimental study on the dynamics of quantum and classical correlations in an NMR quadrupolar system. We present a method for computing the correlations from experimental NMR deviation-density matrices and show that, given the action of the nuclear-spin environment, the relaxation produces a monotonic time decay in the correlations. Although the experimental realizations were performed in a specific quadrupolar system, the main results presented here can be applied to whichever system uses a deviation-density matrix formalism.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

SU-F-T-578: Characterization of Vidar DosimetryPro Advantage RED Scanner with Application to SBRT and SRS QA

Purpose: To use Gafchromic EBT3 film to quantify key dosimetric characteristics of the Vidar DosimetryPro Advantage RED film scanner for use in SBRT/SRS QA, by analyzing scanner uniformity and dose sensitivity. Method: Gafchromic EBT3 film was used in this study. Films were irradiated using 6MV FFF and 10MV FFF beams from a Varian Edge linear accelerator, with setup of 100cm SAD at depth 5 cm. Nine doses were delivered per film, with calibration dose ranges of 1–10 Gy and 3–24 Gy for 6MV FFF, and 3–27 Gy for 10MV FFF. Films were scanned with the long side of the film parallel to the detector array. Dose calibration curves were fitted to a 3rd degree polynomial. The derivative of a calibration curve was taken to determine the scanner’s sensitivity per dose delivered (OD/Gy). Scanner non-uniformity was calculated in 2 dimensions by taking the mean of standard deviation in each row and column. Absolute dose SRS/SBRT Gamma analyses were performed with passing criteria of 3% and 1mm DTA. For comparison, Gamma analyses were also performed using an Epson Expression 10000 XL. Results: Uniformity for the Vidar scanner was 0.37% +/− 0.03% in the perpendicular to scan direction and 0.67% +/− 0.05% in the parallel to scan direction, with an overall uniformity of 0.52% +/− 0.03%. Epson red channel uniformity was 0.85% +/− 0.05% and 0.88% +/− 0.08% for the green channel. The Vidar average dose sensitivity from 1–10 Gy was 0.112 OD/Gy and 0.061 OD/Gy for 3–24 Gy. SBRT/SRS Gamma pass rates were 97.8 +/− 1.4 for Vidar and 97.5 +/− 1.4 for Epson. Conclusion: The Vidar scanner has 41% less non-uniformity compared to Epson XL10000 green channel. The dose sensitivity is 2–3 time greater for the Vidar scanner compared to the Epson in the SRS/SBRT dose range of 5–24 Gy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Visualization at exascale: Making it all work with VTK-m

The VTK-m software library enables scientific visualization on exascale-class supercomputers. Exascale machines are particularly challenging for software development in part because they use GPU accelerators to provide the vast majority of their computational throughput. Algorithmic designs for GPUs and GPU-centric computing often deviate from those that worked well on previous generations of high-performance computers that relied on traditional CPUs. Fortunately, VTK-m provides scientific visualization algorithms for GPUs and other accelerators. VTK-m also provides a framework that simplifies the implementation of new algorithms and adds a porting layer to work across multiple processor types. This paper describes the main challenges encountered when making scientific visualization available at exascale. Here, we document the surprises and obstacles faced when moving from pre-exascale platforms to the final exascale designs and the performance on those systems including scaling studies on Frontier, an exascale machine with over 37,000 AMD GPUs. We also report on the integration of VTK-m with other exascale software technologies. Finally, we show how VTK-m helps scientific discovery for applications such as fusion and particle acceleration that leverage an exascale supercomputer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

HighDimMixedModels.jl: Robust high-dimensional mixed-effects models across omics data

High-dimensional mixed-effects models are an increasingly important form of regression in which the number of covariates rivals or exceeds the number of samples, which are collected in groups or clusters. The penalized likelihood approach to fitting these models relies on a coordinate descent algorithm that lacks guarantees of convergence to a global optimum. Here, we empirically study the behavior of this algorithm on simulated and real examples of three types of data that are common in modern biology: transcriptome, genome-wide association, and microbiome data. Our simulations provide new insights into the algorithm’s behavior in these settings, and, comparing the performance of two popular penalties, we demonstrate that the smoothly clipped absolute deviation (SCAD) penalty consistently outperforms the least absolute shrinkage and selection operator (LASSO) penalty in terms of both variable selection and estimation accuracy across omics data. To empower researchers in biology and other fields to fit models with the SCAD penalty, we implement the algorithm in a Julia package, HighDimMixedModels.jl .

Gorstein, Evan↗
DOE OSTI2023

Flash Diffusivity Measurement of Semi-Porous Insulation Material Intended for Radioisotope Thermoelectric Generators

This research involves the analysis of flash-heating data pursuant to find the thermal diffusivity of a semi-porous insulation material (Min-K) that is being considered for use in a radioisotope thermoelectric generator (RTG). An RTG uses radioactive nuclear fuel to produce electricity through a temperature difference imposed on a bimetallic thermocouple. Insulation is required to protect sensitive equipment from high temperatures and to conserve heat in the fuel. Using flash diffusivity temperature data, various simulations were fitted in order to find the most appropriate heat transfer model for the experiments. Four models were allowed to compete and the standard deviation of the residuals were compared for each model in evaluating model performance. The residuals are simply the difference in temperatures between the measurements and the mathematical models at each measurement point.

McMasters, Robert L.↗
NASA NTRS1979

Aerodynamic and acoustic investigation of inverted velocity profile coannular exhaust nozzle models and development of aerodynamic and acoustic prediction procedures

Five co-annular nozzle models, covering a systematic variation of nozzle geometry, were tested statically over a range of exhaust conditions including inverted velocity profile (IVP) (fan to primary stream velocity ratio 1) and non IVP profiles. Fan nozzle pressure ratio (FNPR) was varied from 1.3 to 4.1 at primary nozzle pressure ratios (PNPR) of 1.53 and 2.0. Fan stream temperatures of 700 K (1260 deg R) and 1089 K(1960 deg R) were tested with primary stream temperatures of 700 K (1260 deg R), 811 K (1460 deg R), and 1089 K (1960 deg R). At fan and primary stream velocities of 610 and 427 m/sec (2000 and 1400 ft/sec), respectively, increasing fan radius ratio from 0.69 to 0.83 reduced peak perceived noise level (PNL) 3 dB, and an increase in primary radius ratio from 0 to 0.81 (fan radius ratio constant at 0.83) reduced peak PNL an additional 1.0 dB. There were no noise reductions at a fan stream velocity of 853 m/sec (2800 ft/sec). Increasing fan radius ratio from 0.69 to 0.83 reduced nozzle thrust coefficient 1.2 to 1.5% at a PNPR of 1.53, and 1.7 to 2.0% at a PNPR of 2.0. The developed acoustic prediction procedure collapsed the existing data with standard deviation varying from + or - 8 dB to + or - 7 dB. The aerodynamic performance prediction procedure collapsed thrust coefficient measurements to within + or - .004 at a FNPR of 4.0 and a PNPR of 2.0.

Larson, R. S.↗
NASA NTRS1984

The SEASAT altimeter wet tropospheric range correction revisited

An expanded set of radiosonde observations was used to calculate the wet tropospheric range correction for the brightness temperature measurements of the SEASAT scanning multichannel microwave radiometer (SMMR). The accuracy of the conventional algorithm for wet tropospheric range correction was evaluated. On the basis of the expanded observational data set, the algorithm was found to have a bias of about 1.0 cm, and a standard deviation 2.8 cm. In order to improve the algorithm, the exact linear, quadratic and logarithmic relationships between brightness temperatures and range corrections were determined. Various combinations of measurement parameters were used to reduce the standard deviation between SEASAT SMMR and radiosonde observations to about 2.1 cm. The performance of various range correction formulas is compared in a table.

Tapley, D. B.↗
NASA NTRS1987

The scaling of the threshold conditions for solid propellant erosive burning

The effects of the parameters that are considered to influence most strongly the scaling to larger rocket motor sizes of the transition or threshold conditions for erosive burning rate augmentation are measured and a scaling criterion for the threshold conditions for erosive burning is developed. The results are presented for a series of motor firings that were performed to measure the transition length threshold conditions (axial position at which deviation from nonerosive burning rate begins) while attempting to systematically vary the parameters that are considered to control the phenomena. The results of attempts to correlate the threshold conditions with several flow parameters are presented.

Strand, L. D.↗
NASA NTRS1990

Time scales and variability of area-averaged tropical oceanic rainfall

A statistical analysis of time series of area-averaged rainfall over the oceans has been conducted around the diurnal time scale. The results of this analysis can be applied directly to the problem of establishing the magnitude of expected errors to be incurred in the estimation of monthly area-averaged rain rate from low orbiting satellites. Such statistics as the mean, standard deviation, integral time scale of background red noise, and spectral analyses were performed on time series of the GOES precipitation index taken at 3-hour intervals during the period spanning December 19, 1987 to March 31, 1988 over the central and eastern tropical Pacific. The analyses have been conducted on 2.5 x 2.5 deg and 5 x 5 deg grid boxes, separately. The study shows that rainfall measurements by a sun-synchronous satellite visiting a spot twice per day will include a bias due to the existence of the semidiurnal cycle in the SPCZ ranging from 5 to 10 percentage points. The bias in the ITCZ may be of the order of 5 percentage points.

Shin, Kyung-Sup↗