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DOE OSTI2021

An X-ray Intensity Operations Monitor (AXIOM) (Final LDRD Project Report)

The Saturn accelerator has historically lacked the capability to measure time-resolved spectra for its 3-ring bremsstrahlung x-ray source. This project aimed to create a spectrometer called AXIOM to provide this capability. The project had three major development pillars: hardware, simulation, and unfold code. The hardware consists of a ring of 24 detectors around an existing x-ray pinhole camera. The diagnostic was fielded on two shots at Saturn and over 100 shots at the TriMeV accelerator at Idaho Accelerator Center. A new Saturn x-ray environment simulation was created using measured data to validate. This simulation allows for timeresolved spectra computation to compare the experimental results. The AXIOM-Unfold code is a new parametric unfold code using modern global optimizers and uncertainty quantification. The code was written in Python, uses Gitlab version control and issue tracking, and has been developed with long term code support and maintenance in mind.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

NARUC grid data sharing playbook

In 2022, the National Association of Regulatory Utility Commissioners (NARUC) launched an initiative to support its members in addressing issues related to grid data sharing. The Grid Data Sharing Collaborative was funded by the DOE’s Office of Electricity and Office of Cybersecurity, Energy Security, and Emergency Response (CESER). NARUC invited programmatic, policy, technical, and cybersecurity subject matter experts from public utility commissions, utilities, non-governmental organizations, energy service companies, and DOE to join the two-year Grid Data Sharing Collaborative to help develop a flexible framework for states to use as a starting point when navigating complex decision-making inherent in grid data sharing. The framework took shape through a series of intensive workshops during which Collaborative participants explored illustrative use cases to identify data needs, articulate the benefits and risks of sharing such data, and assess the trade-offs. Along the way, participants offered suggestions for how the framework could be used in practice. The purpose of this playbook is to describe the elements of the Grid Data Sharing Framework and to begin supporting its implementation.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Path-BigBird: An AI-Driven Transformer Approach to Classification of Cancer Pathology Reports

PURPOSE Surgical pathology reports are critical for cancer diagnosis and management. To accurately extract information about tumor characteristics from pathology reports in near real time, we explore the impact of using domain-specific transformer models that understand cancer pathology reports. METHODS We built a pathology transformer model, Path-BigBird, by using 2.7 million pathology reports from six SEER cancer registries. We then compare different variations of Path-BigBird with two less computationally intensive methods: Hierarchical Self-Attention Network (HiSAN) classification model and an offthe-shelf clinical transformer model (Clinical BigBird). We use five pathology information extraction tasks for evaluation: site, subsite, laterality, histology, and behavior. Model performance is evaluated by using macro and micro F 1 scores. RESULTS We found that Path-BigBird and Clinical BigBird outperformed the HiSAN in all tasks. Clinical BigBird performed better on the site and laterality tasks. Versions of the Path-BigBird model performed best on the two most difficult tasks: subsite (micro F 1 score of 72.53, macro F 1 score of 35.76) and histology (micro F 1 score of 80.96, macro F 1 score of 37.94). The largest performance gains over the HiSAN model were for histology, for which a Path-BigBird model increased the micro F 1 score by 1.44 points and the macro F 1 score by 3.55 points. Overall, the results suggest that a Path-BigBird model with a vocabulary derived from wellcurated and deidentified data is the best-performing model. CONCLUSION The Path-BigBird pathology transformer model improves automated information extraction from pathology reports. Although Path-BigBird outperforms Clinical BigBird and HiSAN, these less computationally expensive models still have utility when resources are constrained.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Systemwide Planning with a Branch-and-Price Algorithm for Pavement-Marking Assessment Data Collection via the Mobile Retroreflectivity Unit Routing Model

The visibility of pavement markings is one of the most critical factors for traffic safety, and a periodical assessment plan is crucial for maintaining this function. Traditional assessment methods, such as visual windshield surveys or manual testing using handheld devices, are unsafe, time-consuming, and labor-intensive. In recent years, transportation agencies have begun to adopt the use of mobile retroreflectivity units (MRUs) for condition assessment of pavement markings. MRUs, different from other manual methods, can be utilized to collect large-scale retroreflectivity data in an efficient manner. However, no relevant research has yet proposed a mathematical optimization model for arranging the evaluation schedule and paths of MRUs. This study aims to propose a MRU routing model, and an efficient solution methodology. A branch-and-price algorithm, including column generation and branch-and-bound, was implemented. Computational experiments have been conducted based on actual tasks from the Florida MRU program for validation. In conclusion, results show that the proposed solution methodology with a set partitioning model in this study not only finds the optimal solution for problems with tasks less than 60, but also effectively narrows the solution gap to be within 1.0% for problems with tasks less than 131.

42 ENGINEERING↗

DOE OSTI2022

An Eulerian crystal plasticity framework for modeling large anisotropic deformations in energetic materials under shocks

Here, this paper demonstrates a novel Eulerian computational framework for modeling anisotropic elastoplastic deformations of organic crystalline energetic materials (EM) under shocks. While Eulerian formulations are advantageous for handling large deformations, constitutive laws in such formulations have been limited to isotropic elastoplastic models, which may not fully capture the shock response of crystalline EM. The present Eulerian framework for high-strain rates, large deformation material dynamics of EM incorporates anisotropic isochoric elasticity via a hypo-elastic constitutive law and visco-plastic single-crystal models. The calculations are validated against atomistic calculations and experimental data and benchmarked against Lagrangian (finite element) crystal plasticity computations for shock-propagation in a monoclinic organic crystal, octahydro-1,3,5,7-tetranitro-1,3,5,7 tetrazocine (β-HMX). The Cauchy stress components and the resolved shear stresses calculated using the present Eulerian approach are shown to be in good agreement with the Lagrangian computations for different crystal orientations. The Eulerian framework is then used for computations of shock-induced inert void collapse in β-HMX to study the effects of crystal orientations on hotspot formation under different loading intensities. The computations show that the hotspot temperature distributions and the collapse profiles are sensitive to the crystal orientations at lower impact velocities (viz., 500 m/s); when the impact velocity is increased to 1000 m/s, the collapse is predominantly hydrodynamic and the role of anisotropy is modest. The present methodology will be useful to simulate energy localization in shocked porous energetic material microstructures and other situations where large deformations of single and polycrystals govern the thermomechanical response.

42 ENGINEERING↗

NASA NTRS1989

Numerical investigation of an internal layer in turbulent flow over a curved hill

The development of an internal layer in a turbulent boundary layer flow over a curved hill is investigated numerically. The turbulence field of the boundary layer flow over the curved hill is compared with that of a turbulent flow over a symmetric airfoil (which has the same geometry as the curved hill except that the leading and trailing edge plates were removed) to study the influence of the strongly curved surface on the turbulence field. The turbulent flow equations are solved by a control-volume based finite difference method. The turbulence is described by a multiple-time-scale turbulence model supplemented with a near-wall turbulence model. Computational results for the mean flow field (pressure distributions on the walls, wall shearing stresses and mean velocity profiles), the turbulence structure (Reynolds stress and turbulent kinetic energy profiles), and the integral parameters (displacement and momentum thicknesses) compared favorably with the measured data. Computational results show that the internal layer is a strong turbulence field which is developed beneath the external boundary layer and is located very close to the wall. Development of the internal layer was more obviously observed in the Reynolds stress profiles and in the turbulent kinetic energy profiles than in the mean velocity profiles. In this regard, the internal layers is significantly different from wall-bounded simple shear layers in which the mean velocity profile characterizes the boundary layer most distinguishably. Development of such an internal layer, characterized by an intense turbulence field, is attributed to the enormous mean flow strain rate caused by the streamline curvature and the strong pressure gradient. In the turbulent flow over the curved hill, the internal layer begin to form near the forward corner of the hill, merges with the external boundary layer, and develops into a new fully turbulent boundary layer as the fluid flows in the downstream direction. For the flow over the symmetric airfoil, the boundary layer began to form from almost the same location as that of the curved hill, grew in its strength, and formed a fully turbulent boundary layer from mid-part of the airfoil and in the downstream region. Computational results also show that the detailed turbulence structure in the region very close to the wall of the curved hill is almost the same as that of the airfoil in most of the curved regions except near the leading edge. Thus the internal layer of the curved hill and the boundary layer of the airfoil were also almost the same. Development of the wall shearing stress and separation of the boundary layer at the rear end of the curved hill mostly depends on the internal layer and is only slightly influenced by the external boundary layer flow.

Kim, S-W.↗

NASA NTRS1994

Integral-moment analysis of the BATSE gamma-ray burst intensity distribution

We have applied the technique of integral-moment analysis to the intensity distribution of the first 260 gamma-ray bursts observed by the Burst and Transient Source Experiment (BATSE) on the Compton Gamma Ray Observatory. This technique provides direct measurement of properties such as the mean, variance, and skewness of the convolved luminosity-number density distribution, as well as associated uncertainties. Using this method, one obtains insight into the nature of the source distributions unavailable through computation of traditional single parameters such as V/V(sub max)). If the luminosity function of the gamma-ray bursts is strongly peaked, giving bursts only a narrow range of luminosities, these results are then direct probes of the radial distribution of sources, regardless of whether the bursts are a local phenomenon, are distributed in a galactic halo, or are at cosmological distances. Accordingly, an integral-moment analysis of the intensity distribution of the gamma-ray bursts provides for the most complete analytic description of the source distribution available from the data, and offers the most comprehensive test of the compatibility of a given hypothesized distribution with observation.

Horack, John M.↗

NASA NTRS2008

Description of the NASA Hypobaric Decompression Sickness Database (1982-1998)

The availability of high-speed computers, data analysis software, and internet communication are compelling reasons to describe and make available computer databases from many disciplines. Methods: Human research using hypobaric chambers to understand and then prevent decompression sickness (DCS) during space walks has been conducted at the Johnson Space Center (JSC) from 1982 to 1998. The data are archived in the NASA Hypobaric Decompression Sickness Database, within an Access 2003 Relational Database. Results: There are 548 records from 237 individuals that participated in 31 unique tests. Each record includes physical characteristics, the denitrogenation procedure that was tested, and the outcome of the test, such as the report of a DCS symptom and the intensity of venous gas emboli (VGE) detected with an ultrasound Doppler bubble detector as they travel in the venous blood along the pulmonary artery on the way to the lungs. We documented 84 cases of DCS and 226 cases where VGE were detected. The test altitudes were 10.2, 10.1, 6.5, 6.0, and 4.3 pounds per square inch absolute (psia). 346 records are from tests conducted at 4.3 psia, the operating pressure of the current U.S. space suit. 169 records evaluate the Staged 10.2 psia Decompression Protocol used by the Space Shuttle Program. The mean exposure time at altitude was 242.3 minutes (SD = 80.6), with a range from 120 to 360 minutes. Among our test subjects, 96 records of exposures are females. The mean age of all test subjects was 31.8 years (SD = 7.17), with a range from 20 to 54 years. Discussion: These data combined with other published databases and evaluated with metaanalysis techniques would extend our understanding about DCS. A better understanding about the cause and prevention of DCS would benefit astronauts, aviators, and divers.

Wessel, J. H., III↗

NASA NTRS2012

Atomic Data for the CHIANTI Database

The CHIANTI spectral code consists of an atomic database and a suite of computer programs to calculate the optically thin spectrum of astrophysical objects and to carry out spectroscopic plasma diagnostics. The database includes atomic energy levels, wavelengths, radiative transition rates, collisional excitation, ionization and recombination rate coefficients, as well as data to calculate free-free, free-bound and two-photon continuum emission. In recent years, we have been pursuing a program to calculate atomic data for ions whose lines have been observed in astrophysical spectra but have been neglected in the literature, and to provide CHIANTI with all the data necessary to predict line intensities. There are two types of such ions: those for which calculations are available for low-energy configurations but not for high-energy configurations (i.e., C-like, N-like, O-like systems), and ions that have never or only seldom been studied. This poster will summarize the current status of this project and indicate the future activities .

Bhatia, Anand K.↗

NASA NTRS2022

Energy Landscape, and Structural and Spectroscopic Characterization of Diazirine and Its Cyclic Isomers

Identifying new nitrogenated hydrocarbon molecules in the interstellar medium (ISM) is challenging due to the lack of comprehensive spectroscopic data from experiments. In this computational work, we focus on investigating the structures, relative energies, spectroscopic constants, and energy landscape of the cyclic isomers of diazirine (c-CH2N2) using ab initio quantum chemical methods. Density functional theory (DFT) methods and coupled cluster theory with singles and doubles including perturbative triples [CCSD(T)] and CCSD(T) with the explicitly correlated F12 b correction [CCSD(T)-F12b] were employed for this purpose along with large correlation consistent cc-pVTZ, cc-pVQZ, and cc-pV5Z basis sets. Harmonic vibrational frequencies, infrared vibrational intensities, rotational constants, and dipole moments are reported. An harmonic vibrational fundamentals along with centrifugal distortion constants, and vibration-rotation interaction constants are also reported for all the cyclic isomers. The energies computed with the CCSD(T) and CCSD(T)-F12b methods were extrapolated to the one-particle complete basis set (CBS) limit following a three-point formula. At the CCSD(T)-F12b/CBS level of theory the 3,3H-diazirine (c-CH2N2) is the lowest energy cyclic isomer followed by 1,3H-diazirine, (E)-1,2H-Diazirine, and (Z)-1,2H-diazirine which are 20.1, 47.8, and 51.3kcal mol-1above the 3,3H-Diazirine, respectively. Accurate structures and spectroscopic constants that are reported here could be useful for future identification of these cyclic nitrogenated organic molecules in the interstellar medium or circumstellar disks.

Energy Landscape↗

DOE OSTI2023

Count Every Trip: Finding the Uncertainty in Energy Estimates Made from Inferred Travel Modes

To properly inform transport policy and infrastructure changes, transportation related metrics need both measured values and uncertainties of those values. Travel monitoring smartphone apps can record people's travel behavior, but trip data quality is limited by sensor errors, user labeling rates and the accuracy of inference algorithms used for travel diary creation. We discuss the use of phone app recorded travel diary data to estimate energy consumption, and propose the use of propagation of variance to find error bars for such estimates. We define energy consumption for one trip as trip length times the energy intensity per distance unit of the travel mode used. We characterize trip length errors with relative error and inferred trip mode errors with confusion matrix columns. The resulting variances of each measurement are then propagated to the final calculated energy consumption. We tested our uncertainty methods on a dataset that used phone app data combined with prompted recall, consisting of 92,234 labeled trips for over 500,000 miles. Accounting for uncertainty using expected energy intensities and variance propagation gives a dataset-wide aggregate energy consumption percent error of about 9%, within one standard deviation from the truth. Future work could involve applying similar methods to other travel diary based metrics.

ADVANCED PROPULSION SYSTEMS,MATHEMATICS AND COMPUT↗

DOE OSTI2018

PDFgetN3: Atomic Pair Distribution Functions From Neutron Powder Diffraction Data Using ad hoc Corrections

We describe PDFgetN3, a new software tool for the extraction of PDF from neutron powder diffraction intensity data. We demonstrate its use with constant wavelength neutron data measured at the new powder diffractometer PEARL at the Delft University of Technology (TU), Delft. PDFgetN3 uses an ad hoc data collection protocol similar to PDFgetX3. Here, the quality of the resulting PDFs is assessed by structure refinement and by comparison with established results from synchrotron x-ray scattering.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2023

Turbulence Model Validation Through Joint Experimental /Computational Studies of Separated Flow Over A Three-Dimensional Tapered Bump: Part I - Experimental Investigation

The results of a three-year experimental campaign aimed at comprehensively documenting the separated flow over a three-dimensional bump are presented with the purpose of generating a benchmark experimental database useful in validating computational fluid dynamics (CFD) flow simulations. The bump model geometry was designed to provide well-defined and repeatable smooth-body flow separation conditions that were suitable for both experiments and simulations. The bump had a Gaussian streamwise profile with a constant height equal to 8.5% of its width over the central 60% of the test section width. The remaining 40% were outboard spanwise portions that gradually taper to zero using an error function profile to minimize side-wall boundary layer effects. The model was immersed in a turbulent boundary layer that was developed on a suspended flat plate in the Notre Dame Mach 0.6 Wind Tunnel. In order to document the effect of the incoming boundary layer thickness on the flow separation, the bump model could be located at two streamwise positions. The mean velocity and turbulence intensity of the wind tunnel freestream flow field and approaching turbulent boundary layer were fully documented. The measurements of the flow separation region included surface visualization, wall shear stress using oil-film interferometry, mean and dynamic surface pressure, and planar and stereoscopic particle image velocimetry. The experiments were conducted over a range of Mach numbers from 0.05 to 0.2 corresponding to a range of Reynolds numbers based on the test section spanwise dimension (0.914m) of 1.0 × 10 6 ≤ Re L = U ∞ L/ν ≤ 4.0 × 10 6 . The bulk of the results are presented for the higher Mach number conditions of 0.1 and 0.2 with Re L = 2.0 × 10 6 and 4.0 × 10 6 , respectively. Extensive uncertainty analysis of the data was performed. The data is archived in the NASA Langley Turbulence Modeling Resource website at https://turbmodels.larc.nasa.gov/Other_exp_Data/speedbump_sep_exp.html. In addition to the experiments, a computational effort was made in parallel by the CFD group at Boeing Research & Technology highlighting the usefulness of the data set, which is outlined in the accompanying CFD report.

Flow separation↗

DOE OSTI2015

WE-AB-BRB-05: Toward a 2D Water-Equivalent Dosimetry Panel Using KCl:Eu2+

Purpose: KCl:Eu2+ storage phosphor shows promise for radiation therapy dosimetry. The purpose of this work is to investigate several important aspects of this material for potential commercial use. Methods: KCl:Eu2+ chips were fabricated and a conformal coating using Parylene was applied. Material’s dose response in a 6 MV beam was investigated using Monte-Carlo simulations. We attempted to micronize the materials using a spiral jet mill. As we did not have a water-free glovebox, we used commercially available non-hygroscopic BaFBr0.85I0.15:Eu2+ computed radiography material to test if a homogeneous panel can be made using micron-sized phosphors. Results: Dosimeters remained intact and showed no change in PSL intensity after eight hrs of submersion in water. We then optically bleached the samples for reuse, irradiated and immersed for another 24 hrs. We observed marginal worsening of the PSL signal for both the soaked and un-soaked chips. By contrast, we were unable to measure PSL intensity of the un-coated pellets due to these pellets dissolving within minutes of being immersed in water. MC data indicate that the micron-sized KCl:Eu2+ is predicted to have a nearly water-equivalent response. KCl:Eu2+ particles with a median size of 3 microns can be produced using a jet mill, which could be reduced further if necessary. While the particles tend to agglomerate over time when stored in a desiccator, they still possess favorable d50’s and d99’s even after 100 minutes, providing an adequate time window for making a panel via tape casting. A panel cast using optimized methods exhibits nearly perfect particle arrangement. Conclusions: Data shown here support ongoing efforts in fabricating a reusable, high resolution dosimetry panel in a water-free glovebox using micron-sized KCl:Eu2+ particles separated by water-equivalent polymers. The conformal coating thereafter will provide good humidity resistance. HL is the founder of DoseImaging, LLC that is exclusively dedicated to commercializing this technology.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

PyCMG-based Simulation of Volumetric Concrete Microstructure

Concrete is a complex, heterogeneous material with a microstructure composed of aggregates, cement paste, and pores spanning multiple length scales. Understanding this microstructure is critical for advancing the performance, durability, and modeling of concrete-based systems. While experimental imaging such as X-ray computed tomography (XCT) provides valuable insights, generating large datasets with detailed ground truth annotations is both costly and labor-intensive due to challenges in segmenting similar phases, such as aggregates and cement paste, that often share similar attenuation properties. To address this, we developed a pipeline to simulate realistic 3D concrete microstructures using the open-source Python package PyCMG. This simulation effort focuses on generating high-fidelity, annotated microstructures that can serve as training or benchmarking datasets for image analysis, segmentation algorithms, and machine learning models, particularly in scenarios where experimental data is scarce.

Ziabari, Amir [Oak Ridge National Laboratory; ORNL↗

DOE OSTI2024

Optimization Studies of Radiation Shielding for PIP-II Project at Fermilab

The Proton Improvement Plan-II (PIP-II) at Fermilab represents a significant advancement in the quest to answer some of the most profound questions about our universe using the world's most intense high-energy neutrino beam. The project requires the construction of a new addition to the Fermilab accelerator complex – an 800-MeV high-intensity superconducting linear accelerator. Ensuring the safety and regulatory compliance of this ambitious project is paramount, necessitating thorough dose rate assessments under both normal operational and accidental scenarios to align with the Fermilab Radiological Control Manual (FRCM) standards. Our approach included a shielding optimization used for the simulations with the Monte Carlo code MARS [1,2,3] to incorporate new magnet and collimator designs, essential for reflecting the current state of PIP-II infrastructure. The implementation of high-resolution detector planes, despite their computational demands, enabled us to gather detailed radiation field data crucial for optimizing shielding configurations. To overcome the significant computational demands, we developed a branching code that drastically reduced simulation runtimes while maintaining statistical integrity. This was achieved through geometry splitting and the application of Russian Roulette techniques, tailored to prioritize regions of interest based on predefined importances and weight limits.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Optimization Studies of Radiation Shielding for PIP-II Project at Fermilab

Makovec, Alajos↗

NASA NTRS1987

Forbidden coronal iron line images of Puppis A - Cloud evaporation or shocked cloud?

Calibrated CCD images of the eastern X-ray knot in Puppis A, made in the forbidden red and green coronal Fe lines, are discussed. They show the high-temperature gas to have a rich morphology, with the scale of some features approaching the 2.6 arcsec resolution of the data. The pictures have been compared with an Einstein HRI soft X-ray image; there is close correspondence in the position and size of structures seen in the optical forbidden lines and in the X-rays. Located near the shock front a cloud of about 0.4 pc x 0.9 pc dimension shines brilliantly in the 5303 A line. To test the hypothesis that the cloud might be evaporating into the remnant interior, the 5303 A and 6374 A intensity distributions expected for a steady state, one-fluid evaporatig model have been computed.

Teske, Richard G.↗