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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Self-calibration strategies for reducing systematic slope measurement errors of autocollimators in deflectometric profilometry

Deflectometric profilometers are used to precisely measure the form of beam shaping optics of synchrotrons and X-ray free-electron lasers. They often utilize autocollimators which measure slope by evaluating the displacement of a reticle image on a detector. Based on our privileged access to the raw image data of an autocollimator, novel strategies to reduce the systematic measurement errors by using a set of overlapping images of the reticle obtained at different positions on the detector are discussed. It is demonstrated that imaging properties such as, for example, geometrical distortions and vignetting, can be extracted from this redundant set of images without recourse to external calibration facilities. This approach is based on the fact that the properties of the reticle itself do not change – all changes in the reticle image are due to the imaging process. Firstly, by combining interpolation and correlation, it is possible to determine the shift of a reticle image relative to a reference image with minimal error propagation. Secondly, the intensity of the reticle image is analysed as a function of its position on the CCD and a vignetting correction is calculated. Thirdly, the size of the reticle image is analysed as a function of its position and an imaging distortion correction is derived. It is demonstrated that, for different measurement ranges and aperture diameters of the autocollimator, reductions in the systematic errors of up to a factor of four to five can be achieved without recourse to external measurements.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Optimal Cosmic Microwave Background Lensing Reconstruction and Parameter Estimation with SPTpol Data

Here, we perform the first simultaneous Bayesian parameter inference and optimal reconstruction of the gravitational lensing of the cosmic microwave background (CMB), using 100 deg 2 of polarization observations from the SPTpol receiver on the South Pole Telescope. These data reach noise levels as low as 5.8 μK arcmin in polarization, which are low enough that the typically used quadratic estimator (QE) technique for analyzing CMB lensing is significantly suboptimal. Conversely, the Bayesian procedure extracts all lensing information from the data and is optimal at any noise level. We infer the amplitude of the gravitational lensing potential to be ${A}_{\phi }=0.949\,\pm \,0.122$ using the Bayesian pipeline, consistent with our QE pipeline result, but with 17% smaller error bars. The Bayesian analysis also provides a simple way to account for systematic uncertainties, performing a similar job as frequentist "bias hardening" or linear bias correction, and reducing the systematic uncertainty on A Φ due to polarization calibration from almost half of the statistical error to effectively zero. Finally, we jointly constrain A Φ along with A L , the amplitude of lensing-like effects on the CMB power spectra, demonstrating that the Bayesian method can be used to easily infer parameters both from an optimal lensing reconstruction and from the delensed CMB, while exactly accounting for the correlation between the two. These results demonstrate the feasibility of the Bayesian approach on real data, and pave the way for future analysis of deep CMB polarization measurements with SPT-3G, Simons Observatory, and CMB-S4, where improvements relative to the QE can reach 1.5 times tighter constraints on A Φ and seven times lower effective lensing reconstruction noise.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Stratospheric temperature measurements from nanosatellite stellar occultation observations of refractive bending

Abstract. Stellar occultation observations from space can probe the stratosphere and mesosphere at a fine vertical scale around the globe. Unlike other measurement techniques like radiosondes and aircraft, stellar occultation has the potential to observe the atmosphere above 30 km, and unlike radio occultation, stellar occultation probes fine-scale phenomena with potential to observe atmospheric turbulence. We imaged the refractive bending angle of a star centroid for a series of occultations by the atmosphere. Atmospheric refractivity, density, and then temperature are retrieved from the bending observations with the Abel transformation and Edlén's law, the hydrostatic equation, and the ideal gas law. The retrieval technique is applied to data collected by two nanosatellites operated by Terran Orbital. Measurements were primarily taken by the GEOStare SV2 mission, with a dedicated imaging telescope, supplemented with images captured by spacecraft bus sensors, namely the star trackers on other Terran Orbital missions. The bending angle noise floor is 10 and 30 arcsec for the star tracker and GEOStare SV2 data, respectively. The most significant sources of uncertainty are due to centroiding errors due to the fairly low-resolution stellar images and telescope pointing knowledge derived from noisy satellite attitude sensors. The former mainly affects the star tracker data, while the latter limits the GEOStare SV2 accuracy, with both providing low vertical resolution. This translates to a temperature profile retrieval up to roughly 20 km for both star tracker and GEOStare SV2 datasets. In preparation of an upcoming 2023 mission designed to correct these deficiencies, SOHIP, we simulated bending angle measurements with varying magnitudes of error. The expected maximum altitude of retrieved temperature is 41 km on average for these simulated measurements with a noise floor of 0.39 arcsec. Our work highlights the capabilities of stellar occultation observations from nanosatellites for atmospheric sounding. Future work will investigate high-frequency observations of atmospheric gravity waves and turbulence, mitigating the major uncertainties observed in these datasets.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Linear-Response Time-Dependent Embedded Mean-Field Theory

We present a time-dependent (TD) linear-response description of excited electronic states within the framework of embedded mean-field theory (EMFT). TD-EMFT allows for subsystems to be described at different mean-field levels of theory, enabling straightforward treatment of excited states and transition properties. We provide benchmark demonstrations of TD-EMFT for both local and nonlocal excitations in organic molecules, as well as applications to chlorophyll a, solvatochromic shifts of a dye in solution, and sulfur K-edge X-ray absorption spectroscopy (XAS). It is found that mixed-basis implementations of TD-EMFT lead to substantial errors in terms of transition properties; however, as previously found for ground-state EMFT, these errors are largely eliminated with the use of Fock-matrix corrections. These results indicate that TD-EMFT is a promising method for the efficient, multilevel description of excited-state electronic structure and dynamics in complex systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Magnetic pair distribution function data using polarized neutrons and ad hoc corrections

Here, we report the first example of magnetic pair distribution function (mPDF) data obtained through the use of neutron polarization analysis. Using the antiferromagnetic semiconductor MnTe as a test case, we present high-quality mPDF data collected on the HYSPEC instrument at the Spallation Neutron Source using longitudinal polarization analysis to isolate the magnetic scattering cross section. Clean mPDF patterns are obtained for MnTe in both the magnetically ordered state and the correlated paramagnet state, where only short-range magnetic order is present. We also demonstrate significant improvement in the quality of high-resolution mPDF data through the application of ad hoc corrections that require only minimal human input, minimizing potential sources of error in the data processing procedure. We briefly discuss the current limitations and future outlook of mPDF analysis using polarized neutrons. Overall, this work provides a useful benchmark for mPDF analysis using polarized neutrons and provides an encouraging picture of the potential for routine collection of high-quality mPDF data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Data-driven Mori–Zwanzig modeling of Lagrangian particle dynamics in turbulent flows

The dynamics of Lagrangian particles in turbulence play a crucial role in mixing, transport, and dispersion in complex flows. Their trajectories exhibit highly nontrivial statistical behavior, motivating the development of surrogate models that can reproduce these trajectories without incurring the high computational cost of direct numerical simulations of the full Eulerian field. This task is particularly challenging because reduced-order models typically lack access to the full set of interactions with the underlying turbulent field. Novel data-driven machine learning techniques can be powerful in capturing and reproducing complex statistics of the reduced-order/surrogate dynamics. In this work, we show how one can learn a surrogate dynamical system that is able to evolve a turbulent Lagrangian trajectory in a way that is point-wise accurate for short-time predictions (with respect to Kolmogorov time) and stable and statistically accurate at long times. This approach is based on the Mori–Zwanzig formalism, which prescribes a mathematical decomposition of the full dynamical system into resolved dynamics that depend on the current state and the past history of a reduced set of observables, and the unresolved orthogonal dynamics due to unresolved degrees of freedom of the initial state. We show how by training this reduced order model on a point-wise error metric on short time-prediction, we are able to correctly learn the dynamics of Lagrangian turbulence, such that also the long-time statistical behavior is stably recovered at test time. This opens up a range of applications, for example, for the control of active Lagrangian agents in turbulence.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Sequential Kalman tuning of the t -preconditioned Crank-Nicolson algorithm: efficient, adaptive and gradient-free inference for Bayesian inverse problems

Ensemble Kalman Inversion (EKI) has been proposed as an efficient method for the approximate solution of Bayesian inverse problems with expensive forward models. However, when applied to the Bayesian inverse problem EKI is only exact in the regime of Gaussian target measures and linear forward models. Here, in this work we propose embedding EKI and Flow Annealed Kalman Inversion, its normalizing flow (NF) preconditioned variant, within a Bayesian annealing scheme as part of an adaptive implementation of the t-preconditioned Crank-Nicolson (tpCN) sampler. The tpCN sampler differs from standard pCN in that its proposal is reversible with respect to the multivariate t-distribution. The more flexible tail behaviour allows for better adaptation to sampling from non-Gaussian targets. Within our Sequential Kalman Tuning (SKT) adaptation scheme, EKI is used to initialize and precondition the tpCN sampler for each annealed target. The subsequent tpCN iterations ensure particles are correctly distributed according to each annealed target, avoiding the accumulation of errors that would otherwise impact EKI. We demonstrate the performance of SKT for tpCN on three challenging numerical benchmarks, showing significant improvements in the rate of convergence compared to adaptation within standard SMC with importance weighted resampling at each temperature level, and compared to similar adaptive implementations of standard pCN. The SKT scheme applied to tpCN offers an efficient, practical solution for solving the Bayesian inverse problem when gradients of the forward model are not available. Code implementing the SKT schemes for tpCN is available at https://github.com/RichardGrumitt/KalmanMC.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Fermi-Löwdin-orbital self-interaction correction using the optimized-effective-potential method within the Krieger-Li-Iafrate approximation

Perdew-Zunger self-interaction correction (PZ-SIC) offers a route to remove self interaction errors on an orbital-by-orbital basis. A recent formulation of PZ-SIC by Pederson, Ruzsinszky and Perdew proposes restricting the unitary transformation to localized orbitals called Fermi-Löwdin orbitals. This formulation, called the FLOSIC method, simplifies PZ-SIC calculations and was implemented self-consistently using a Jacobi-like (FLOSIC-Jacobi) iteration scheme. In this work we implement the FLOSIC approach using the Krieger-Li-Iafrate (KLI) approximation to the optimized effective potential (OEP). We compare the results of present FLOSIC-KLI approach with FLOSIC-Jacobi scheme for atomic energies, atomization energies, ionization energies, barrier heights, polarizability of chains of hydrogen molecules etc. to validate the FLOSIC-KLI approach. The FLOSICKLI approach, which is within the realm of Kohn-Sham theory, predicts smaller energy gaps between frontier orbitals due to the lowering of eigenvalues of the lowest unoccupied orbitals. Results show that atomic energies, atomization energies, ionization energy as an absolute of highest occupied orbital eigenvalue, and polarizability of chains of hydrogen molecules between the two methods agree within 2%. Lastly the FLOSIC-KLI approach is used to determine the vertical ionization energies of water clusters.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

MO-FG-202-09: Virtual IMRT QA Using Machine Learning: A Multi-Institutional Validation

Purpose: To validate a machine learning approach to Virtual IMRT QA for accurately predicting gamma passing rates using different QA devices at different institutions. Methods: A Virtual IMRT QA was constructed using a machine learning algorithm based on 416 IMRT plans, in which QA measurements were performed using diode-array detectors and a 3%local/3mm with 10% threshold. An independent set of 139 IMRT measurements from a different institution, with QA data based on portal dosimetry using the same gamma index and 10% threshold, was used to further test the algorithm. Plans were characterized by 90 different complexity metrics. A weighted poison regression with Lasso regularization was trained to predict passing rates using the complexity metrics as input. Results: In addition to predicting passing rates with 3% accuracy for all composite plans using diode-array detectors, passing rates for portal dosimetry on per-beam basis were predicted with an error <3.5% for 120 IMRT measurements. The remaining measurements (19) had large areas of low CU, where portal dosimetry has larger disagreement with the calculated dose and, as such, large errors were expected. These beams need to be further modeled to correct the under-response in low dose regions. Important features selected by Lasso to predict gamma passing rates were: complete irradiated area outline (CIAO) area, jaw position, fraction of MLC leafs with gaps smaller than 20 mm or 5mm, fraction of area receiving less than 50% of the total CU, fraction of the area receiving dose from penumbra, weighted Average Irregularity Factor, duty cycle among others. Conclusion: We have demonstrated that the Virtual IMRT QA can predict passing rates using different QA devices and across multiple institutions. Prediction of QA passing rates could have profound implications on the current IMRT process.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Multiyear Plan for Validation of EnergyPlus Multi-Zone HVAC System Modeling using ORNL's Flexible Research Platform

This document describes the Oak Ridge National Laboratory (ORNL) multiyear experimental plan for validation and uncertainty characterization of whole-building energy simulation for a multi-zone research facility using a traditional rooftop unit (RTU) as a baseline heating, ventilating, and air conditioning (HVAC) system. The project’s overarching objective is to increase the accuracy of energy simulation tools by enabling empirical validation of key inputs and algorithms. Doing so is required to inform the design of increasingly integrated building systems and to enable accountability for performance gaps between design and operation of a building. The project will produce documented data sets that can be used to validate key functionality in different energy simulation tools and to identify errors and inadequate assumptions in simulation engines so that developers can correct them. ASHRAE Standard 140, Method of Test for the Evaluation of Building Energy Analysis Computer Programs (ASHRAE 2004), currently consists primarily of tests to compare different simulation programs with one another. This project will generate sets of measured data to enable empirical validation, incorporate these test data sets in an extended version of Standard 140, and apply these tests to the Department of Energy’s (DOE) EnergyPlus software (EnergyPlus 2016) to initiate the correction of any significant deficiencies. The fitness-for-purpose of the key algorithms in EnergyPlus will be established and demonstrated, and vendors of other simulation programs will be able to demonstrate the validity of their products. The data set will be equally applicable to validation of other simulation engines as well.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2018

The nonconforming virtual element method for eigenvalue problems

We analyse the nonconforming Virtual Element Method (VEM) for the approximation of elliptic eigenvalue problems. The nonconforming VEM allow to treat in the same formulation the two- and three-dimensional case.We present two possible formulations of the discrete problem, derived respectively by the nonstabilized and stabilized approximation of the L 2 -inner product, and we study the convergence properties of the corresponding discrete eigenvalue problems. The proposed schemes provide a correct approximation of the spectrum and we prove optimal-order error estimates for the eigenfunctions and the usual double order of convergence of the eigenvalues. Finally we show a large set of numerical tests supporting the theoretical results, including a comparison with the conforming Virtual Element choice.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Supporting the future nuclear workforce with computer-based procedures

Here we see that computer-based tools have dramatically increased ease and efficiency of everyday tasks. Gone are the days of paging through a paper catalog, transcribing product numbers, and calculating totals. Today, a consumer can find a product online with a simple search engine, and then purchase it in a matter of a few clicks. Paper catalogs have their place, but it is hard to imagine life without on-line shopping sites. All tasks conducted in a nuclear power plant are guided by procedures, which helps ensure safe and reliable operation of the plants. One prominent goal of the nuclear industry is to minimize the risk of human errors. To achieve this goal one has to ensure tasks are correctly and consistently executed. This is partly achieved by training and by a structured approach to task execution, which is provided by procedures and work instructions. Procedures are used in the nuclear industry to direct workers' actions in a proper sequence. The governing idea is to minimize the reliance on memory and choices made in the field. However, the procedure document may not contain sufficient information to successfully complete the task. Therefore, the worker might have to carry additional documents such as turnover sheets, operation experience, drawings, and other procedures to the work site. The nuclear industry is operated with paper procedures like paper catalogs of the past. A field worker may carry a large stack of documents needed to complete a task to the field. Even though the paper process has helped keep the industry safe for decades, there are limitations to using paper. Paper procedures are static (i.e., the content does not change after the document is printed), difficult to search, and rely heavily on the field worker’s situational awareness and ability to consistently meet the high expectation of human performance excellence. With computer-based procedures (CBPs) that stack of papers may be reduced to the size of a small tablet or even a smart phone. Instead of manually matching equipment identification numbers listed in the procedure with the number on the physical equipment the field worker can simply scan a barcode to ensure the correct valve is opened while simultaneously creating a record. Instead of navigating through a maze of cross-references, CBPs enable intelligent work path navigation which accounts for past decisions and observation, thereby enabling more efficient and safe task completion.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Correction to “Critical Assessment of the Thermodynamics of Vacancy Formation in Fe 2 O 3 Using Hybrid Density Functional Theory”

After publication, the authors discovered two errors in the DFT data reported which partially affect Figures 2, 7, and 8. Additionally, while these errors do not affect the main findings of this work, we wish to make sure these issues do not complicate future comparisons and so we have added this correction for publication.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Thermoacoustic range verification in the presence of acoustic heterogeneity and soundspeed errors - Robustness relative to ultrasound image of underlying anatomy

Purpose: To demonstrate robustness of thermooacoustic range verification to acoustic heterogeneity and discrepancies between assumed and true propagation speed, i.e., soundspeed errors. Methods: A beam sweeper was used to deliver 250 ns pulses that deposited 0.26 Gy of 16 MeV protons and 2.3 Gy of 60 MeV helium ions into water and oil targets, respectively. Thermoacoustic signals were detected by a 96-channel ultrasound array with a 1-4 MHz sensitivity band (-6 dB), bandpass filtered and backprojected to create thermoacoustic images in the plane of the ultrasound array. The same soundspeed and transducer array were used to estimate range and generate the ultrasound images onto which Bragg peak locations were overlaid. An air-gap phantom that displaced the Bragg peak by 6.5 mm demonstrated accuracy. Robustness to soundspeed errors was demonstrated in a waterbath as the assumed propagation speed scanner setting was altered by +/- 5%. Tissue-mimicking gelatin and a bone sample were introduced to demonstrate robustness to acoustic heterogeneity relative to ultrasound images of the underlying morphology. Results: Single ion pulse measurements sufficed during the helium run, but signal averaging was required for protons. Moreover, range and entry point into the target were estimated from data collected by transducers placed at least 6 cm distal to the Bragg peak. When ultrasound images depicted the air-target interface where the beam enters, estimates of the entry point agreed with ultrasound images and range estimates agreed with Monte Carlo simulations to within 300 mu m, even when thermoacoustic emissions traveled through a strongly scattering bone sample. Estimated Bragg peak locations were translated 6.5 mm by the air-gap phantom and correctly identified scenarios when the beam stopped inside the bone. Conclusions: Soundspeed errors dilate and acoustic heterogeneities deform ultrasound images. When thermoacoustic receivers are co-located with the ultrasound imaging array, the same transformations shift thermoacoustic range estimates. Hence, thermoacoustic range verification is robust relative to ultrasound images of underlying anatomy. When the treatment target is visible in ultrasound, e.g., prostate, online thermoacoustic range estimates could verify that the treatment spot is inside the target.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

An externally and internally deformable, programmable lung motion phantom

Purpose: Most clinically deployed strategies for respiratory motion management in lung radiotherapy (e.g., gating and tracking) use external markers that serve as surrogates for tumor motion. However, typical lung phantoms used to validate these strategies are based on a rigid exterior and a rigid or a deformable-interior. Such designs do not adequately represent respiration because the thoracic anatomy deforms internally as well as externally. In order to create a closer approximation of respiratory motion, the authors describe the construction and experimental testing of an externally as well as internally deformable, programmable lung phantom. Methods: The outer shell of a commercially available lung phantom (RS-1500, RSD, Inc.) was used. The shell consists of a chest cavity with a flexible anterior surface, and embedded vertebrae, rib-cage and sternum. A custom-made insert was designed using a piece of natural latex foam block. A motion platform was programmed with sinusoidal and ten patient-recorded lung tumor trajectories. The platform was used to drive a rigid foam “diaphragm” that compressed/decompressed the phantom interior. Experimental characterization comprised of determining the reproducibility and the external–internal correlation of external and internal marker trajectories extracted from kV x-ray fluoroscopy. Experiments were conducted to illustrate three example applications of the phantom—(i) validating the geometric accuracy of the VisionRT surface photogrammetry system; (ii) validating an image registration tool, NiftyReg; and (iii) quantifying the geometric error due to irregular motion in four-dimensional computed tomography (4DCT). Results: The phantom correctly reproduced sinusoidal and patient-derived motion, as well as realistic respiratory motion-related effects such as hysteresis. The reproducibility of marker trajectories over multiple runs for sinusoidal as well as patient traces, as characterized by fluoroscopy, was within 0.25 mm RMS error. The motion trajectories of internal and external radio-opaque markers as measured by fluoroscopy were found to be highly correlated (R > 0.95). Using the phantom, it was demonstrated that the motion trajectories of regions-of-interest on the surface as measured by VisionRT are highly consistent with corresponding fluoroscopically acquired surface marker trajectories, with RMS errors within 0.26 mm. Furthermore, it was shown that the trajectories of external and internal marker trajectories derived from NiftyReg deformation vector fields were within 1 mm root mean square errors comparing to trajectories obtained by segmenting markers from individual fluoro frames. Finally, it was shown that while 4DCT can be used to localize internal markers for sinusoidal motion with reasonable accuracy, the localization error increases significantly (by a factor of ∼2) in the presence of cycle-to-cycle variations that are observed in patient-derived respiratory motion. Conclusions: The authors have developed a realistic externally and internally deformable, programmable lung phantom that will serve as a valuable tool for clinical and investigational motion management studies in thoracic and abdominal radiation therapies.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Generalizing global error estimation for ordinary differential equations by using coupled time-stepping methods

Here, this study introduces new time-stepping strategies with built-in global error estimators. The new methods propagate the defect along with the numerical solution much like solving for the correction or Zadunaisky’s procedure; however, the proposed approach allows for overlapped internal computations and, therefore, represents a generalization of the classical numerical schemes for solving differential equations with global error estimation. The resulting algorithms can be effectively represented as general linear methods. Finally, several explicit self-starting schemes akin to Runge–Kutta methods with global error estimation are introduced, and the theoretical considerations are illustrated in several examples.

97 MATHEMATICS AND COMPUTING↗