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NASA NTRS2019

Detector Based Calibration of a Portable Imaging Spectrometer for CLARREO Pathfinder Mission

The Climate Absolute Refractivity and Reflectance Observatory (CLARREO) Pathfinder (CPF) mission is being developed to demonstrate SI-traceable retrievals of reflectance at unprecedented accuracies for global satellite observations. An Independent Calibration of the CPF sensor using the Goddard Laser for Absolute Measurement of Radiance (GLAMR) is planned to allow validation of CPF accuracies. GLAMR is a detector-based calibration system relies on a set of NIST-calibrated transfer radiometers to assess the spectral radiance from the GLAMR sphere source to better than 0.3 % (k=2). The current work describes the calibration of the Solar, Lunar Absolute Reflectance Imaging Spectroradiometer (SOLARIS) that was originally developed as a calibration demonstration system for the CLARREO mission and is now being used to assess the independent calibration being developed for CPF. The methodology for the radiometric calibration of SOLARIS is presented as well as results from the GLAMR-based calibration of SOLARIS. The portability of SOLARIS makes it capable of collecting field measurements of earth scenes and direct solar and lunar irradiance similar to those expected during the on-orbit operation of the CPF sensor. Results of SOLARIS field measurements are presented. The use of SOLARIS in this effort also allows the testing protocols for GLAMR to be improved and the field measurements by SOLARIS build confidence in the error budget for GLAMR calibrations. Results are compared to accepted solar irradiance models to demonstrate accuracy values giving confidence in the error budget for the CLARREO reflectance retrieval.

Aytac, Yigit↗

NASA NTRS2022

Using OSSEs to Evaluate the Impacts of Geostationary Infrared Sounders

An observing system simulation experiment (OSSE) was performed to assess the impact of assimilating hyperspectral infrared (IR) radiances from geostationary orbit on numerical weather prediction, with a focus on the proposed sounder on board the Geostationary Extended Observations (GeoXO) program’s central satellite. Infrared sounders on a geostationary platform would fill several gaps left by IR sounders on polar-orbiting satellites, and the increased temporal resolution would allow the observation of weather phenomena evolution. The framework for this OSSE was the Global Modeling and Assimilation Office (GMAO) OSSE system, which includes a full suite of meteorological observations. The experiment additionally assimilated four identical IR sounders from geostationary orbit to create a “ring” of vertical profiling observations. Based on the experimentation, assimilation of the IR sounders provided a beneficial impact on the analyzed mass and wind fields, particularly in the tropics, and produced an error reduction in the initial 24–48 h of the subsequent forecasts. Specific attention was paid to the impact of the GeoXO Sounder (GXS) over the contiguous United States (CONUS) as this is a region that is well-observed and as such difficult to improve. The forecast sensitivity to observation impact (FSOI) metric, computed across all four synoptic times over the CONUS, reveals that the GXS had the largest impact on the 24-h forecast error of the assimilated hyperspectral infrared satellite radiances as measured using a moist energy error norm. Based on this analysis, the proposed GXS has the potential to improve numerical weather prediction globally and over the CONUS.

OSSE↗

DOE OSTI2023

Robustness of Gauge Digitization to Quantum Noise

Quantum noise limits the use of quantum memory in high energy physics simulations. In particular, it breaks the gauge symmetry of stored quantum states. We examine this effect for abelian and nonabelian theories and demonstrate that optimizing the digitization of gauge theories to quantum memory to account for noise channels can extend the lifetime before complete loss of gauge symmetry by $2-10\times$ over some other digitizations. These constructions also allow for quantum error correction to integrate the symmetries of quantum fields and prioritize the largest gauge violations.

Gustafson, Erik J.↗

DOE OSTI2016

Protected gates for topological quantum field theories

We study restrictions on locality-preserving unitary logical gates for topological quantum codes in two spatial dimensions. A locality-preserving operation is one which maps local operators to local operators — for example, a constant-depth quantum circuit of geometrically local gates, or evolution for a constant time governed by a geometrically local bounded-strength Hamiltonian. Locality-preserving logical gates of topological codes are intrinsically fault tolerant because spatially localized errors remain localized, and hence sufficiently dilute errors remain correctable. By invoking general properties of two-dimensional topological field theories, we find that the locality-preserving logical gates are severely limited for codes which admit non-abelian anyons, in particular, there are no locality-preserving logical gates on the torus or the sphere with M punctures if the braiding of anyons is computationally universal. Furthermore, for Ising anyons on the M-punctured sphere, locality-preserving gates must be elements of the logical Pauli group. We derive these results by relating logical gates of a topological code to automorphisms of the Verlinde algebra of the corresponding anyon model, and by requiring the logical gates to be compatible with basis changes in the logical Hilbert space arising from local F-moves and the mapping class group.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Understanding Atom Probe Tomography of Oxide-Supported Metal Nanoparticles by Correlation with Atomic Resolution Electron Microscopy and Field Evaporation Simulation

Metal-dielectric composite materials, specifically metal nanoparticles supported on or embedded in metal oxides, are widely used in catalysis. The accurate optimization of such nanostructures warrants the need for detailed three-dimensional characterization. Atom probe tomography is uniquely capable of generating sub-nanometer structural and compositional data with part-per-million mass sensitivity, but there are reconstruction artifacts for composites containing materials with strongly differing fields of evaporation, as for oxide-supported metal nanoparticles. By correlating atom probe tomography with scanning transmission electron microscopy for Au nanoparticles embedded in an MgO support, deviations from an ideal topography during evaporation are demonstrated directly, and correlated with compositional errors in the reconstructed data. Finite element simulations of the field evaporation process confirm that protruding Au nanoparticles will evolve on the tip surface, and that evaporation field variations lead to an inaccurate assessment of the local composition, effectively lowering the spatial resolution of the final reconstructed dataset. Cross-correlating the experimental data with simulations results in a more detailed understanding of local evaporation aberrations during APT analysis of metal-oxide composites, paving the way towards a more accurate three-dimensional characterization of this technologically important class of materials.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2025

LTAU-FF: Loss Trajectory Analysis for Uncertainty in atomistic Force Fields

Model ensembles are effective tools for estimating prediction uncertainty in deep learning atomistic force fields. However, their widespread adoption is hindered by high computational costs and overconfident error estimates. In this work, we address these challenges by leveraging distributions of per-sample errors obtained during training and employing a distance-based similarity search in the model latent space. Our method, which we call LTAU (Loss Trajectory Analysis for Uncertainty), efficiently estimates the full probability distribution function of errors for any test point using the logged training errors, achieving speeds that are 2–3 orders of magnitudes faster than typical ensemble methods and allowing it to be used for tasks where training or evaluating multiple models would be infeasible. We apply LTAU towards estimating parametric uncertainty in atomistic force fields (LTAU-FF), demonstrating that it produces well-calibrated confidence intervals and predicts errors that correlate strongly with the true errors for data near the training domain. Furthermore, we show that the errors predicted by LTAU-FF can be used in practical applications for detecting out-of-domain data, tuning model performance, and predicting failure during simulations. We believe that LTAU will be a valuable tool for uncertainty quantification in atomistic force fields and is a promising method that should be further explored in other domains of machine learning.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

SU-E-T-630: Commissioning for SRS Planning Systems

Purpose: This study will try to find optimal procedures to collect small fields beam data for commissioning in treatment planning systems (TPS), and to provide a protocol to collect output factors for very small field sizes: 0.5 cm × 0.5 cm to 4.0 cm × 4.0 cm.This will help in determining the correct beam configuration methods in TPS planning intensity modulated radiation therapy (IMRT), and stereotactic radiosurgery SRS using mini multileaf collimation (mMLC). Methods: Data has been collected for a mMLC linear accelerator (linac) Novalis from 0.5 cm × 0.5 cm to 10 cm × 10 cm (its maximum field size). The TPS chosen is BrainLab, Eclipse and Cyberknife. The beam data collected was modeled and imported in the TPS. Verification plans were generated in solid water to confirm the goodness of the data. 3D and IMRT plans on regular CT scans were generated and verified using Mapcheck. All 3D plans with field sizes above 4 cm × 4 cm verified excellent using a distance to agreement of 2 mm and a 2% tolerance. IMRT plans gave an error of -8%. New scans with new detectors have been taken, new field sizes were introduced, and focus has been applied on determining the dosimetric leaf gap. Results: Although this is still a work in progress, this study brings several issues to light: the importance of the correct technique in beam data collection from the correct watertank to the correct detectors. Readings for rectangular fields have to be taken especially for fields which one side is under 4 cm. Conclusion: The use of equivalent square fields will not provide correct readings for the fields with large differences between the length and the width.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

NASA NTRS2004

GRO J2058+42 Observations with Chandra and Discovery of a Likely Optical Counterpart

GRO J2058+42 is a 195 s transient X-ray pulsar discovered in 1995 with BATSE. In 1996, RXTE located GRO J2058+42 to a 90% confidence error circle with a 4' radius. On 20 February 2004, the region including the error circle was observed with Chandra ACIS-I. No X-ray sources were detected within the error circle, however, 2 faint sources were det.ected in the ACISI field-of-view. We obtained optical observations of the brightest object that had about 64 X-ray counts and was just 0.3' outside the error circle. The optical spectrum contained a strong H alpha line and corresponds to an infrared object in the 2MASS catalog, indicating a Be/X-ray system. Although X-ray pulsations were undetectable due to the low count rate, our evidence is strong that this object is the optical counterpart to GRO J2058+42. We present results from the Chandra observation and from the optical observations.

Wilson, Colleen A.↗

NASA NTRS1986

A generalized algorithm to design finite field normal basis multipliers

Finite field arithmetic logic is central in the implementation of some error-correcting coders and some cryptographic devices. There is a need for good multiplication algorithms which can be easily realized. Massey and Omura recently developed a new multiplication algorithm for finite fields based on a normal basis representation. Using the normal basis representation, the design of the finite field multiplier is simple and regular. The fundamental design of the Massey-Omura multiplier is based on a design of a product function. In this article, a generalized algorithm to locate a normal basis in a field is first presented. Using this normal basis, an algorithm to construct the product function is then developed. This design does not depend on particular characteristics of the generator polynomial of the field.

Wang, C. C.↗

NASA NTRS1986

Comments on 'The magnetic field of Mars - Implications from gas dynamic modeling' by C. T. Russell, J. C. Luhmann, J. R. Spreiter, and S. S. Stahara

The Russell et al. (1984) claim that gas dynamic modeling allows a determination of interplanetary and magnetosheath field configurations resembling the Mars 3 magnetic field observations during the January 21, 1972 encounter, and their proposal of a draped magnetic field pattern model for these data, are presently disputed. Extensive use is made of Martian magnetic field analyses undertaken by Dolginov between 1973 and 1984, which are held to prove the existence of an intrinsic Martian magnetic field. Russell replies that the Russell et al. analysis of the variation in the Mars 2, 3, and 5 data suggests the presence of both zero-level and sensor polarity errors in these data. The rejection of an intrinsic Martian magnetic field is accordingly reaffirmed, pending the availability of less ambiguous data.

Dolginov, Sh. SH.↗

NASA NTRS1990

The sound of moving bodies

The importance of the quadrupole source term in the Ffowcs, Williams, and Hawkings (FWH) equation was addressed. The quadrupole source contains fundamental components of the complete fluid mechanics problem, which are ignored only at the risk of error. The results made it clear that any application of the acoustic analogy should begin with all of the source terms in the FWH theory. The direct calculation of the acoustic field as part of the complete unsteady fluid mechanics problem using CFD is considered. It was shown that aeroelastic calculation can indeed be made with CFD codes. The results indicate that the acoustic field is the most susceptible component of the computation to numerical error. Therefore, the ability to measure the damping of acoustic waves is absolutely essential both to develop acoustic computations. Essential groundwork for a new approach to the problem of sound generation by moving bodies is presented. This new computational acoustic approach holds the promise of solving many problems hitherto pushed aside.

Brentner, Kenneth Steven↗

NASA NTRS2022

Improving Multiday Solar Wind Speed Forecasts

We analyze the residual errors for the Wang-Sheeley-Arge (WSA) solar wind speed forecasts as a function of the photospheric magnetic field expansion factor (fp) and the minimum separation angle (d) in the photosphere between the footpoints of open field lines and the nearest coronal hole boundary. We find the map of residual speed errors are systematic when examined as a function of fp and d. We use these residual error maps to apply corrections to the model speeds. We test this correction approach using 3-day lead time speed forecasts for an entire year of observations and model results. Our methods can readily be applied to develop corrections for the remaining WSA forecast lead times which range from 1 to 7 days in 1-day increments. Since the solar wind density, temperature, and the interplanetary magnetic field strength all correlate well with the solar wind speed, the improved accuracy of solar wind speed forecasts enables the production of multiday forecasts of the solar wind density, temperature, pressure, and interplanetary field strength, and geophysical indices. These additional parameters would expand the usefulness of Air Force Data Assimilative Photospheric Flux Transport-WSA forecasts for space weather clients.

H A Elliot↗

DOE OSTI2016

Effective field theory approach to heavy quark fragmentation

Using an approach based on Soft Collinear Effective Theory (SCET) and Heavy Quark Effective Theory (HQET) we determine the b-quark fragmentation function from electron-positron annihilation data at the Z-boson peak at next-to-next-to leading order with next-to-next-to leading log resummation of DGLAP logarithms, and next-to-next-to-next-to leading log resummation of endpoint logarithms. This analysis improves, by one order, the previous extraction of the b-quark fragmentation function. We find that while the addition of the next order in the calculation does not much shift the extracted form of the fragmentation function, it does reduce theoretical errors indicating that the expansion is converging. Using an approach based on effective field theory allows us to systematically control theoretical errors. Furthermore, while the fits of theory to data are generally good, the fits seem to be hinting that higher order correction from HQET may be needed to explain the b-quark fragmentation function at smaller values of momentum fraction.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

A novel conditional generative model for efficient ensemble forecasts of state variables in large-scale geological carbon storage

Integrating monitoring data to efficiently update reservoir pressure and CO 2 plume distribution forecasts presents a significant challenge in geological carbon storage (GCS) applications. Inverse modeling techniques are commonly used to fuse observational data and refine reservoir model parameters, thereby improving state variable forecasts. However, these techniques often rely on linear or Gaussian assumptions, which can limit their effectiveness in accurately predicting state variables. Moreover, simulating large-scale three-dimensional (3D) GCS problems is computationally expensive, making iterative runs in inverse problems prohibitive. To address these challenges, we propose a conditional generative model utilizing the score-based diffusion method for real-time 3D pressure and saturation field distribution predictions. Our approach involves solving the score function with a mini-batch-based Monte Carlo estimator to generate labeled data. This data is subsequently employed to train a fully connected neural network, enabling it to learn the conditional sample generator within a supervised learning framework. This method enables the rapid generation of a large ensemble of predictions, facilitating comprehensive uncertainty quantification of state variables. Here we applied our method to forecast the dynamic 3D distributions of pressure and saturation fields over a 30-year injection period. The statistical assessment with low root mean square error (RMSE) values demonstrates that our method can accurately predict the spatiotemporal distributions of both pressure and saturation fields. Moreover, the developed conditional generative model shows high computational efficiency by generating 100 ensemble forecasts of 3D state variables in less than 10 min. The consistency between ensemble averages and ground truth values further illustrates the model’s capability to capture state variable dynamics during the CO 2 plume injection process. Notably, the ground truth values fall within the ensemble forecasts, indicating that our uncertainty quantification effectively captures variability and potential noise in the observations. Thus, the developed conditional generative model proves to be a more efficient, accurate, and practical tool for GCS applications, facilitating timely risk analysis and informed decision-making.

58 GEOSCIENCES↗

DOE OSTI2023

An Interactive Spectral Analysis Tool for Chemical Identification and Quantification of Gas-Phase Species in Complex Spectra

A spectral analysis tool has been developed to interactively identify and quantify individual gas-phase species from complex infrared absorbance spectra obtained from laboratory or field data. The SpecQuant program has an intuitive graphical interface that accommodates both reference and experimental data with varying resolution and instrumental lineshape, as well as algorithms to readily align the wavenumber axis of a sample spectrum with the raster of a reference spectrum. Using a classical least squares model in conjunction with reference spectra such as those from the Pacific Northwest National Laboratory (PNNL) gas-phase infrared database or simulated spectra derived from the HITRAN line-by-line database, the mixing ratio of each identified species is determined along with its associated estimation error. After correcting the wavelength and intensity of the field data, SpecQuant displays the calculated mixing ratio versus the experimental data for each analyte along with the residual spectrum with any or all analyte fits subtracted for visual inspection of the fit and residuals. The software performance for multianalyte quantification was demonstrated using moderate resolution (0.5 cm –1 ) infrared spectra that were collected during the time-resolved infrared photolysis of methyl iodide.

Thompson, Christopher J.↗

DOE OSTI2021

Transport coefficients for magnetic-field evolution in inviscid magnetohydrodynamics

The magnetized resistivity and electrothermal tensors when substituted into the induction equation lead to electrothermal magnetic field generation, resistive magnetic diffusion, and magnetic field advection due to resistivity gradients, temperature gradients and currents. Here, the advection terms driven by temperature gradient and current have cross-field components (perpendicular to both the magnetic field and the driving term) that depend on significantly modified versions of Braginskii’s transport coefficients. The improved fits to Braginskii’s coefficients given by Epperlein and Haines and Ji and Held give physically incorrect results for cross-field advection at small Hall parameters (product of cyclotron frequency and collision time). The errors in Epperlein and Haines’ fits are particularly severe, giving increasing advection velocities below a Hall parameter of one when they should decrease linearly to zero. Epperlein and Haines’ fits can also give erroneous advection terms due to variations in effective atomic number. The only serious error in Braginskii’s fits is an overestimate in advection due to perpendicular resistivity. New fits for the cross-field advection terms are obtained from a direct numerical solution of the Fokker-Planck equation and Ji and Held’s higher order expansion approach that are continuous functions of the effective atomic number.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

SU-F-BRF-04: Evaluation of Five Commercially-Available Algorithms for Deformable Image Registration

Purpose: Deformable image registration (DIR) is increasingly being used in various clinical applications. Although there are several DIR packages all making successful attempts at modeling complex anatomical changes using even more complex mathematical approximations, they are all subject to various uncertainties. Many studies have attempted to quantify the spatial uncertainty with DIR. This is the first study to compare the uncertainty for interfraction DIR for 5 different commercially-available algorithms. The aim of this study was to benchmark the performance of the most commonlyused DIR algorithms offered through these 5 software packages: Eclipse, MIM, Pinnacle, RaySearch, and Velocity. Methods: A set of 10 virtual H'N phantoms [Pukala et al. MedPhys. 40(11) 2013] with known deformations were used to determine the spatial errors that might be seen when performing DIR. The “ground-truth” deformation vector field (DVF) was compared to the DVF output of the 5 commercially-available algorithms in order to evaluate spatial errors for six regions of interest (ROIs): brainstem, cord, mandible, left parotid, right parotid, and the external body contour. Results: We found that each software package had varying uncertainties with the various ROIs, but were generally all comparable to one another – with mean spatial errors for each algorithm below 3.5 mm for each ROI (averaged across all phantoms). We also found that no single algorithm was the clear winner over the other 4 algorithms. However, at times, we found huge maximum errors in our results (e.g. phantom #9 maximum errors: right parotid = 22.9 mm, external contour = 30.5mm) with the varying DIR algorithms. Conclusion: Although our evaluation was limited to H'N patients, we show that our methods are a single-assessment analysis tool that could be used by any physicist, within any type of facility, to compare their DIR software before initiating widespread use within their daily radiotherapy practice.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2008

Generating Vegetation Leaf Area Index Earth System Data Record from Multiple Sensors: Implementation, Analysis and Validation - Part 2

The evaluation of a new global monthly leaf area index (LAI) data set for the period July 1981 to December 2006 derived from AVHRR Normalized Difference Vegetation Index (NDVI) data is described. The physically based algorithm is detailed in the first of the two part series. Here, the implementation, production and evaluation of the data set are described. The data set is evaluated both by direct comparisons to ground data and indirectly through inter-comparisons with similar data sets. This indirect validation showed satisfactory agreement with existing LAI products, importantly MODIS, at a range of spatial scales, and significant correlations with key climate variables in areas where temperature and precipitation limit plant growth. The data set successfully reproduced well-documented spatio-temporal trends and inter-annual variations in vegetation activity in the northern latitudes and semi-arid tropics. Comparison with plot scale field measurements over homogeneous vegetation patches indicated a 7% underestimation when all major vegetation types are taken into account. The error in mean values obtained from distributions of AVHRR LAI and high-resolution field LAI maps for different biomes is within 0.5 LAI for six out of the ten selected sites. These validation exercises though limited by the amount of field data, and thus less than comprehensive, indicated satisfactory agreement between the LAI product and field measurements. Overall, the intercomparison with short-term LAI data sets, evaluation of long term trends with known variations in climate variables, and validation with field measurements together build confidence in the utility of this new 26 year LAI record for long term vegetation monitoring and modeling studies.

Ganguly, Sangram↗