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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

At which magnetic field, exactly, does the Kondo resonance begin to split? A Fermi liquid description of the low-energy properties of the Anderson model

This paper is a corrected version of Phys. Rev. B 95, 165404 (2017), which we have retracted because it contained a trivial but fatal sign error that lead to incorrect conclusions. In this study, we extend a recently developed Fermi liquid (FL) theory for the asymmetric single-impurity Anderson model [C. Mora et al., Phys. Rev. B 92, 075120 (2015)] to the case of an arbitrary local magnetic field. To describe the system's low-lying quasiparticle excitations for arbitrary values of the bare Hamiltonian's model parameters, we construct an effective low-energy FL Hamiltonian whose FL parameters are expressed in terms of the local level's spin-dependent ground-state occupations and their derivatives with respect to level energy and local magnetic field. These quantities are calculable with excellent accuracy from the Bethe ansatz solution of the Anderson model. Applying this effective model to a quantum dot in a nonequilibrium setting, we obtain exact results for the curvature of the spectral function, c A , describing its leading ~ε 2 term, and the transport coefficients c V and c T , describing the leading ~V 2 and ~T 2 terms in the nonlinear differential conductance. A sign change in c A or c V is indicative of a change from a local maximum to a local minimum in the spectral function or nonlinear conductance, respectively, as is expected to occur when an increasing magnetic field causes the Kondo resonance to split into two subpeaks. In conclusion, we find that the fields B A , B T , and B V at which c A , c T , and c V change sign, respectively, are all of order T K , as expected, with B A = B T = B V = 0.75073T K in the Kondo limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Three-Dimensional Particle-in-Cell Analysis of Mechanical Design Tolerances of the Scorpius Injector With Warp

Here, this article examines the mechanical design tolerances for the Scorpius injector using a 3-D particle-in-cell (PIC) code. In order to meet its objective as a high-fidelity, multipulse flash X-ray source, the accelerator has requirements for the electron beam in order to minimize the spot size of the beam focused onto a foil target to create high fluence X-rays at energies greater than 10 MeV. The requirements for alignment of the cathode, anode beam pipe, focusing solenoids, and transport solenoids specified using Trak and AMBER are independently verified using a 3-D electrostatic/magnetostatic model of the Scorpius injector, including transverse magnetic field errors that arise from mechanical alignment errors. It is predicted that the injector will meet the performance requirements for radiographic operation and has a design margin to correct for potentially unforeseen operating conditions.

42 ENGINEERING↗
DOE OSTI2020

Summary of Assessments Performed in FY 20 by SNL QA POC for FY 19 SNL SFWD Milestone Deliverables

The Sandia National Laboratories (SNL) staff is meeting the requirements of the Nuclear Fuel Cycle and Supply Chain (NFCSC) Quality Assurance Program Document (QAPD)1. Each of the 46 SFWD FY 19 packages for SNL were reviewed. Six of the 46 packages had incorrect QRL categories, but technical reviews were always found to be appropriate. No major corrective actions are assigned, but recommendations have been made to adjust the identified QRL items. Additional and minor PICS:NE checkbox errors are recognized. Future training will be geared to ensure proper QRL categorizations and other check box entries in future cases

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Comment on "Radiative forcings for 28 potential Archean greenhouse gases" by Byrne and Goldblatt (2014)

In the recent article by Byrne and Goldblatt, "Radiative forcing for 28 potential Archean greenhouse gases", Clim. Past. 10, 1779–1801 (2014), the authors employ the HITRAN2012 spectroscopic database to evaluate the radiative forcing of 28 Archean gases. As part of the evaluation of the status of the spectroscopy of these gases in the selected spectral region (50–1800 cm -1 ), the cross sections generated from the HITRAN line-by-line parameters were compared with those of the PNNL database of experimental cross sections recorded at moderate resolution. The authors claimed that for NO 2 , HNO 3 , H 2 CO, H 2 O 2 , HCOOH, C 2 H 4 , CH 3 OH and CH 3 Br there exist large or sometimes severe disagreements between the databases. In this work we show that for only three of these eight gases a modest discrepancy does exist between the two databases and we explain the origin of the differences. For the other five gases, the disagreements are not nearly at the scale suggested by the authors, while we explain some of the differences that do exist. In summary, the agreement between the HITRAN and PNNL databases is very good, although not perfect. Typically differences do not exceed 10 %, provided that HITRAN data exist for the bands/wavelengths of interest. It appears that a molecule-dependent combination of errors has affected the conclusions of the authors. In at least one case it appears that they did not take the correct file from PNNL (N 2 O 4 (dimer)+ NO 2 was used in place of the monomer). Finally, cross sections of HO 2 from HITRAN (which do not have a PNNL counterpart) were not calculated correctly in BG, while in the case of HF misleading discussion was presented there based on the confusion by foreign or noise features in the experimental PNNL spectra.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

ON THE HUBBLE SPACE TELESCOPE TRIGONOMETRIC PARALLAX OF THE DWARF NOVA SS CYGNI

SS Cygni is one of the brightest dwarf novae (DNe), and one of the best studied prototypes of the cataclysmic variables. Astrometric observations with the Fine Guidance Sensors (FGSs) on the Hubble Space Telescope (HST), published in 2004, gave an absolute trigonometric parallax of 6.06 {+-} 0.44 mas. However, recent very long baseline interferometry (VLBI), obtained during radio outbursts of SS Cyg, has yielded a significantly larger absolute parallax of 8.80 {+-} 0.12 mas, as well as a large difference in the direction of the proper motion (PM) compared to the HST result. The VLBI distance reduces the implied luminosity of SS Cyg by about a factor of two, giving good agreement with predictions based on accretion-disk theory in order to explain the observed DN outburst behavior. This discrepancy raises the possibility of significant systematic errors in FGS parallaxes and PMs. We have reanalyzed the archival HST/FGS data, including (1) a critical redetermination of the parallaxes of the background astrometric reference stars, (2) updated input values of the reference-star PMs, and (3) correction of the position measurements for color-dependent shifts. Our new analysis yields a PM of SS Cyg that agrees well with the VLBI motion, and an absolute parallax of 8.30 {+-} 0.41 mas, also statistically concordant with the VLBI result at the {approx}1.2 {sigma} level. Our results suggest that HST/FGS parallaxes are free of large systematic errors, when the data are reduced using high-quality input values for the astrometry of the reference stars, and when instrumental signatures are properly removed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Correcting Quadrupole Roll in Magnetic Lenses with Skew Quadrupoles

Quadrupole rolls (i.e. rotation around the magnet axis) are known to be a significant source of image blurring in magnetic quadrupole lenses. These rolls may be caused by errors in mechanical mounting of quadrupoles, by uneven radiation-induced demagnetization of permanent-magnet quadrupoles, etc. Here a four-quadrupole ×10 lens with so-called ”Russian” or A -B B-A symmetry is used as a model problem. Existing SLAC 1/2 in. bore high-gradient quadrupoles are used in the design. The dominant quadrupole roll effect is changes in the first-order part of the transfer map (the R matrix) from the object to the image plane (Note effects on the R matrix can be of first order in rotation angle for some R-matrix elements and second order in rotation angle for other elements, as shown below). It is possible to correct roll-induced image blur by mechanically adjusting the roll angle of one or more of the quadrupoles. Usually, rotation of one quadrupole is sufficient to correct most of the combined effect of rolls in all four quadrupoles. There are drawbacks to this approach, however, since mechanical roll correction requires multiple entries into experimental area to make the adjustments, which are made according to their effect on images. An alternative is to use a single electromagnetic skew quadrupole corrector placed either between two of the quadrupoles or after the fourth quadrupole (so-called “non-local” correction). The basic feasibility of skew quadrupole correction of quadrupole roll effects is demonstrated here. Rolls of the third lens quadrupole of up to about 1 milliradian can be corrected with a 15 cm long skew quadrupole with a gradient of up to 1 T/m. Since the effect of rolls of the remaining three lens quadrupoles are lower, a weaker skew quadrupole can be used to correct them. Non-local correction of quadrupole roll effects by skew quadrupoles is shown to be about one-half as effective as local correction (i.e. rotating individual quadrupoles to zero roll angle or placing skew quadrupole correctors in the bores of main quadrupoles).

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Poster — Thur Eve — 08: Rotational errors with on-board cone beam computed tomography

The focus of this study is on the Elekta XVI on-board cone beam computed tomography (CBCT) system. A rotational mismatch as large as 0.5° is observed between clockwise (CW) and counter-clockwise (CCW) CBCT scans. The error could affect non-isocentric treatments (e.g., lung SBRT and acoustic neuroma), as well as off-axis organs-at-risk. The error is caused by mislabeling of the projections with a lagging gantry angle, which is caused by the finite image acquisition time and delays in the imaging system. A 30 cm diameter cylindrical phantom with 5 mm diameter holes is used for the scanning. CW and CCW scans are acquired for five gantry speeds (360 to 120 deg./min.) on six linacs from three generations (MLCi, MLCi2, and Agility). Additional scans are acquired with different x-ray pulse widths for the same mAs. In the automated CBCT analysis (using ImageJ), the CW/CCW mismatch in a series of line profiles is identified and used to calculate the rotational error. Results are consistent among all linacs and indicate that the error varies linearly with gantry speed. The finite width of the x-ray pulses is a major but predictable contributor to the delay causing the error. For 40 ms pulses, the delay is 34 ± 1 ms. A simple solution applied in our clinic is adjusting the gantry angle offset to make the CCW one-minute scans correct. A more involved approach we are currently investigating includes adjustments of pulse width and mA, resulting in focal spot changes, with potential impact on image quality.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

The Power Curve Working Group's assessment of wind turbine power performance prediction methods

Wind turbine power production deviates from the reference power curve in real-world atmospheric conditions. Correctly predicting turbine power performance requires models to be validated for a wide range of wind turbines using inflow in different locations. The Share-3 exercise is the most recent intelligence-sharing exercise of the Power Curve Working Group, which aims to advance the modeling of turbine performance. The goal of the exercise is to search for modeling methods that reduce error and uncertainty in power prediction when wind shear and turbulence digress from design conditions. Herein, we analyze data from 55 wind turbine power performance tests from nine contributing organizations with statistical tests to quantify the skills of the prediction-correction methods. We assess the accuracy and precision of four proposed trial methods against the baseline method, which uses the conventional definition of a power curve with wind speed and air density at hub height. The trial methods reduce power-production prediction errors compared to the baseline method at high wind speeds, which contribute heavily to power production; however, the trial methods fail to significantly reduce prediction uncertainty in most meteorological conditions. For the meteorological conditions when a wind turbine produces less than the power its reference power curve suggests, using power deviation matrices leads to more accurate power prediction. We also determine that for more than half of the submissions, the data set has a large influence on the effectiveness of a trial method. Overall, this work affirms the value of data-sharing efforts in advancing power curve modeling and establishes the groundwork for future collaborations.

17 WIND ENERGY↗
DOE OSTI2016

SU-F-J-177: A Novel Image Analysis Technique (center Pixel Method) to Quantify End-To-End Tests

Purpose: To implement a novel image analysis technique, “center pixel method”, to quantify end-to-end tests accuracy of a frameless, image guided stereotactic radiosurgery system. Methods: The localization accuracy was determined by delivering radiation to an end-to-end prototype phantom. The phantom was scanned with 0.8 mm slice thickness. The treatment isocenter was placed at the center of the phantom. In the treatment room, CBCT images of the phantom (kVp=77, mAs=1022, slice thickness 1 mm) were acquired to register to the reference CT images. 6D couch correction were applied based on the registration results. Electronic Portal Imaging Device (EPID)-based Winston Lutz (WL) tests were performed to quantify the errors of the targeting accuracy of the system at 15 combinations of gantry, collimator and couch positions. The images were analyzed using two different methods. a) The classic method. The deviation was calculated by measuring the radial distance between the center of the central BB and the full width at half maximum of the radiation field. b) The center pixel method. Since the imager projection offset from the treatment isocenter was known from the IsoCal calibration, the deviation was determined between the center of the BB and the central pixel of the imager panel. Results: Using the automatic registration method to localize the phantom and the classic method of measuring the deviation of the BB center, the mean and standard deviation of the radial distance was 0.44 ± 0.25, 0.47 ± 0.26, and 0.43 ± 0.13 mm for the jaw, MLC and cone defined field sizes respectively. When the center pixel method was used, the mean and standard deviation was 0.32 ± 0.18, 0.32 ± 0.17, and 0.32 ± 0.19 mm respectively. Conclusion: Our results demonstrated that the center pixel method accurately analyzes the WL images to evaluate the targeting accuracy of the radiosurgery system. The work was supported by a Research Scholar Grant, RSG-15-137-01-CCE from the American Cancer Society.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

A Machine Learning Correction Model of the Winter Clear-Sky Temperature Bias over the Arctic Sea Ice in Atmospheric Reanalyses

Atmospheric reanalyses are widely used to estimate the past atmospheric near-surface state over sea ice. They provide boundary conditions for sea ice and ocean numerical simulations and relevant information for studying polar variability and anthropogenic climate change. Previous research revealed the existence of large near-surface temperature biases (mostly warm) over the Arctic sea ice in the current generation of atmospheric reanalyses, which is linked to a poor representation of the snow over the sea ice and the stably stratified boundary layer in the forecast models used to produce the reanalyses. These errors can compromise the employment of reanalysis products in support of polar research. Here, we train a fully connected neural network that learns from remote sensing infrared temperature observations to correct the existing generation of uncoupled atmospheric reanalyses (ERA5, JRA-55) based on a set of sea ice and atmospheric predictors, which are themselves reanalysis products. The advantages of the proposed correction scheme over previous calibration attempts are the consideration of the synoptic weather and cloud state, compatibility of the predictors with the mechanism responsible for the bias, and a self-emerging seasonality and multidecadal trend consistent with the declining sea ice state in the Arctic. The correction leads on average to a 27% temperature bias reduction for ERA5 and 7% for JRA-55 if compared to independent in situ observations from the MOSAiC campaign (respectively, 32% and 10% under clear-sky conditions). These improvements can be beneficial for forced sea ice and ocean simulations, which rely on reanalyses surface fields as boundary conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Effect of XC functionals and dispersion corrections on the DFT‐computed structural and vibrational properties of SrCl 2 –NaCl and ZrF 4 –LiF

Density functional theory (DFT) calculations were performed to examine the impact of exchange–correlation (XC) functionals and van der Waals corrections (specifically the D3 method) on the structural and vibrational properties of the SrCl 2 –NaCl and ZrF 4 –LiF salt systems. Multiple XC functionals, including the local density approximation (LDA), the generalized gradient approximation using the Perdew–Burke–Ernzerhof (PBE) model, and its modified form suitable for solids (PBEsol), the dispersion-corrected PBE-D3 and PBEsol-D3, were considered. Of these functionals, LDA was found to exhibit the highest degree of error, while PBEsol and PBE-D3 displayed the least error. Underestimated lattice parameters compared with experimental values were observed to result in higher force constants, leading to an overprediction of vibrational frequencies. Conversely, an overestimation of lattice parameters was associated with lower vibrational frequencies. The methodology presented in this study yielded results that are in good agreement with experiment, irrespective of the method (finite differences vs. density functional perturbation theory) employed for calculating infrared and Raman spectra. It was further demonstrated that for alkali halides with weak Raman scattering, utilizing a supercell constructed from primitive cells better predicts Raman features than does the use of conventional cells.

Raman↗
DOE OSTI2017

Phantom Study Investigating the Accuracy of Manual and Automatic Image Fusion with the GE Logiq E9: Implications for use in Percutaneous Liver Interventions

PurposeTo determine the accuracy of automatic and manual co-registration methods for image fusion of three-dimensional computed tomography (CT) with real-time ultrasonography (US) for image-guided liver interventions.Materials and MethodsCT images of a skills phantom with liver lesions were acquired and co-registered to US using GE Logiq E9 navigation software. Manual co-registration was compared to automatic and semiautomatic co-registration using an active tracker. Also, manual point registration was compared to plane registration with and without an additional translation point. Finally, comparison was made between manual and automatic selection of reference points. In each experiment, accuracy of the co-registration method was determined by measurement of the residual displacement in phantom lesions by two independent observers.ResultsMean displacements for a superficial and deep liver lesion were comparable after manual and semiautomatic co-registration: 2.4 and 2.0 mm versus 2.0 and 2.5 mm, respectively. Both methods were significantly better than automatic co-registration: 5.9 and 5.2 mm residual displacement (p < 0.001; p < 0.01). The accuracy of manual point registration was higher than that of plane registration, the latter being heavily dependent on accurate matching of axial CT and US images by the operator. Automatic reference point selection resulted in significantly lower registration accuracy compared to manual point selection despite lower root-mean-square deviation (RMSD) values.ConclusionThe accuracy of manual and semiautomatic co-registration is better than that of automatic co-registration. For manual co-registration using a plane, choosing the correct plane orientation is an essential first step in the registration process. Automatic reference point selection based on RMSD values is error-prone.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

Computationally efficient CFD prediction of bubbly flow using physics-guided deep learning

To realize efficient computational fluid dynamics (CFD) prediction of two-phase flow, a multi-scale framework was proposed in this paper by applying a physics-guided data-driven approach. Instrumental to this framework, Feature Similarity Measurement (FSM) technique was developed for error estimation in two-phase flow simulation using coarse-mesh CFD, to achieve a comparable accuracy as fine-mesh simulations with fast-running feature. In this work, by defining physics-guided parameters and variable gradients as physical features, FSM has the capability to capture the underlying local patterns in the coarse-mesh CFD simulation. Massive low-fidelity data and respective high-fidelity data are used to explore the underlying information relevant to the main simulation errors and the effects of phenomenological scaling. By learning from previous simulation data, a surrogate model using deep feedforward neural network (DFNN) can be developed and trained to estimate the simulation error of coarse-mesh CFD. In a demonstration case of two-phase bubbly flow, the DFNN model well captured and corrected the unphysical “peaks” in the velocity and void fraction profiles near the wall in the coarse-mesh configuration, even for extrapolative predictions. The research documented supports the feasibility of the physics-guided deep learning methods for coarse mesh CFD simulations which has a potential for the efficient industrial design.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Hourly PM 2.5 Estimates across California from 2018 to 2023

This study presents a new data set of hourly PM 2.5 concentrations across California from 2018 to 2023 at a three-kilometer resolution. This data set was developed by assimilating observations from PurpleAir and the U.S. EPA Air Quality System monitors into wildfire smoke forecasts from the High-Resolution Rapid Refresh Smoke (HRRR-Smoke) model using the Gridpoint Statistical Interpolation (GSI) three-dimensional variational data assimilation framework. Archived forecasts of modeled wildfire smoke PM 2.5 from HRRR-Smoke create the background field for assimilation, which is then corrected using surface observations of total PM 2.5 . The resulting reanalysis from GSI provides an estimate of total PM 2.5 that minimizes error from both the observational and the model data. Validation results indicate strong performance, with monthly R 2 values ranging from 0.73 to 0.91 across the six-year data set, comparable to other PM 2.5 data sets. Case studies are presented for three major fire events, the 2018 Camp Fire, 2019 Kincade Fire, and 2020 Lightning Complex Fires to demonstrate the data set’s fidelity in resolving plume dynamics and local exposure patterns. Root-mean-squared error averaged over each month scales with average PM 2.5 concentrations, resulting in a low error under typical conditions but higher absolute errors during extreme smoke events. This is the first long-term, hourly PM 2.5 data set of its kind for California and enables the generation of subdaily exposure metrics, such as peak hourly concentrations, exceedance durations, and time-of-day exposure peaks. The novelty and strong validation of this data set make it a compelling resource for future studies on the impact and significance of subdaily PM 2.5 exposure.

PM2.5↗
DOE OSTI2024

Prediction challenge: First principles simulation of the ultrafast electron diffraction spectrum of cyclobutanone

Computer simulation has long been an essential partner of ultrafast experiments, allowing the assignment of microscopic mechanistic detail to low-dimensional spectroscopic data. However, the ability of theory to make a priori predictions of ultrafast experimental results is relatively untested. Herein, as a part of a community challenge, we attempt to predict the signal of an upcoming ultrafast photochemical experiment using state-of-the-art theory in the context of preexisting experimental data. Specifically, we employ ab initio Ehrenfest with collapse to a block mixed quantum–classical simulations to describe the real-time evolution of the electrons and nuclei of cyclobutanone following excitation to the 3s Rydberg state. The gas-phase ultrafast electron diffraction (GUED) signal is simulated for direct comparison to an upcoming experiment at the Stanford Linear Accelerator Laboratory. Following initial ring-opening, dissociation via two distinct channels is observed: the C3 dissociation channel, producing cyclopropane and CO, and the C2 channel, producing CH2CO and C2H4. Direct calculations of the GUED signal indicate how the ring-opened intermediate, the C2 products, and the C3 products can be discriminated in the GUED signal. We also report an a priori analysis of anticipated errors in our predictions: without knowledge of the experimental result, which features of the spectrum do we feel confident we have predicted correctly, and which might we have wrong?

Chemistry↗
DOE OSTI2016

Coupling Implicit Monte Carlo Thermal Radiation Transport to Lagrange and ALE Hydrodynamics in the Lab and Fluid Frames

Here, the requirements for coupling an Implicit Monte Carlo thermal radiation transport package to a hydrodynamics package are discussed. The calculation of material motion corrections for the radiation package in both lab and fluid frames are considered, as are the consequences of operator splitting on discretization error. We demonstrate accurate radiation hydrodynamics simulations of a radiating shock problem with both Lagrangian and Arbitrary Lagrange–Eulerian (ALE) hydrodynamics in both the lab and fluid frames.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Limitations of bootstrap current models

We assess the accuracy and limitations of two analytic models of the tokamak bootstrap current: (1) the well-known Sauter model and (2) a recent modification of the Sauter model by Koh et al. For this study, we use simulations from the first-principles kinetic code NEO as the baseline to which the models are compared. Tests are performed using both theoretical parameter scans as well as core- to-edge scans of real DIII-D and NSTX plasma profiles. The effects of extreme aspect ratio, large impurity fraction, energetic particles, and high collisionality are studied. In particular, the error in neglecting cross-species collisional coupling – an approximation inherent to both analytic models – is quantified. Moreover, the implications of the corrections from kinetic NEO simulations on MHD equilibrium reconstructions is studied via integrated modeling with kinetic EFIT.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗