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At least 541 records · Page 30

NuGraph2 with explainability: post-hoc explanations for geometric neural network predictions

With the growing popularity of artificial intelligence (AI) used for scientific applications, the ability of attribute a result to a reasoning process from the network is in high demand for robust scientific generalizations to hold. In this work we aim to motivate the need for and demonstrate the use of post-hoc explainability methods when applied to AI methods used in scientific applications. To this end, we introduce explainability add-ons to the existing graph neural network (GNN) for neutrino tagging, NuGraph2. The explanations take the form of a suite of techniques examining the output of the network (node classifications) and the edge connections between them, and probing of the latent space using novel general-purpose tools applied to this network. We show how none of these methods are singularly sufficient to show network ‘understanding’, but together can give insights into the processes used in classification. While these methods are tested on the NuGraph2 application, they can be applied to a broad range of networks, not limited to GNNs. The code for this work is publicly available on GitHub at https://github.com/voetberg/XNuGraph.

Voetberg, Margaret [Fermilab] (ORCID:0009000527154↗

Numerical modeling of a proof-of-principle experiment on optical stochastic cooling at an electron storage ring

Cooling of beams circulating in storage rings is critical for many applications including particle colliders and synchrotron light sources. A method enabling unprecedented beam-cooling rates, optical stochastic cooling (OSC), was recently demonstrated in the Integrable Optics Test Accelerator (IOTA) electron storage ring at Fermilab [J. Jarvis , ]. This paper describes the numerical implementation of the OSC process in the particle-tracking program and discusses the validation of the developed model with available experimental data. The model is also employed to highlight some features associated with different modes of operation of OSC. The developed simulation tool should be valuable in guiding future configurations of optical stochastic cooling and, more broadly, modeling self-field-based beam manipulations. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗

Design-to-Deployment Continuum Platform for Microscopes and Computing Ecosystems

Science ecosystems with networked computing systems and physical instruments are increasingly being deployed with a goal to achieve the productivity promised by AI-supported remote automation. In support of these efforts, the virtual infrastructure twins (VITs) have been successfully utilized to develop the orchestration codes for these ecosystems without requiring physical access to expensive instruments, such as electron microscopes. Currently, the utility of such a VIT is severely limited by the computing capacity and capability of the computing system used as its host. Furthermore, codes developed on the VIT typically need to be transferred and refactored for production use, particularly, on high-performance systems with accelerators. In response, we develop a design-to-deployment continuum platform wherein a VIT runs natively on the ecosystem's own computing system, and thereby facilitates the continual in-situ testing and transition of codes for production use. Here, we describe the development and testing of software for remote microscope steering and GPU-based image reconstruction using this platform on a multi-GPU computing system networked to Nion microscopes. We demonstrate a continual transition of steering and reconstruction codes developed under VIT platform to production ecosystem deployment.

Al-Najjar, Anees [Oak Ridge National Laboratory (O↗

Accurate determination of production data of the non-standard positron emitter 86 Y via the 86 Sr(p,n)-reaction

In view of several significant discrepancies in the excitation function of the 86 Sr(p,n) 86g+xm Y reaction which is the method of choice for the production of the non-standard positron emitter 86 Y for theranostic application, we carried out a careful measurement of the cross sections of this reaction from its threshold up to 16.2 MeV at Forschungszentrum Jülich (FZJ) and from 14.3 to 24.5 MeV at LBNL. Thin samples of 96.4% enriched 86 SrCO 3 were prepared by sedimentation and, after irradiation with protons in a stacked-form, the induced radioactivity was measured by high-resolution γ -ray spectrometry. The projectile flux was determined by using the monitor reactions nat Cu(p,xn) 62,63,65 Zn and nat Ti(p,x) 48 V, and the calculated proton energy for each sample was verified by considering the ratios of two reaction products of different thresholds. Additionally, the experimental cross section data obtained agreed well with the results of a nuclear model calculation based on the code TALYS. From the cross section data, the integral yield of 86 Y was calculated. Over the optimum production energy range E p = 14 → 7 MeV the yield of 86 Y amounts to 291 MBq/μA for 1 h irradiation time. This value is appreciably lower than the previous literature values calculated from measured and evaluated excitation functions. It is, however, more compatible with the experimental yields of 86 Y obtained in clinical scale production runs. The levels of the isotopic impurities 87m Y, 87g Y, and 88 Y were also estimated and found to be <2% in sum.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Comparison of two and three dimensional flow computations with laser anemometer measurements in a transonic compressor rotor

A procedure for using an efficient axisymmetric code to generate downstream pressure input for more costly Euler codes is discussed. Two and three dimensional inviscid solutions for the flow within a transonic axial compressor rotor at design speed are compared to laser anemometer measurements at maximum flow and near stall operating points. Computational details of the 2-D axisymmetric stream function solution and the 3-D full Euler solution are described. Relative Mach number contours, shock location, and shock strength as measured and as predicted by the 3-D code are compared. Downstream of the rotor the inviscid computations agree with each other but predict higher pressure ratios than those measured. Euler codes require a downstream pressure as input. Since that pressure controls the computed mass flow and shock system, it must be consistent with an inviscid solution.

Chima, R. V.↗

Sidewall boundary-layer effects in two-dimensional airfoil testing

Theoretical studies required to evaluate and validate the streamlined wall test section of the 0.3 m transonic Cryogenic Tunnel were initiated. The various aspects that are being considered presently are deviations of the real wall shape from the true streamline shape, wall adjustment strategy, and the influence of the sidewall boundary layers. Since the top and bottom walls are supported at a finite number of jack points, the true wall shape will be different from the ideal streamline shape. This is determined by calculating the structural shape for cases for which the exact streamline shape can be calculated. For the structural shape calculations, the MSCNASTRAN code is being used. To start with, comparisons are made using simple singularities for model representation and also for a flat plate at angle of attack.

Murthy, A. V.↗

An EMTP system level model of the PMAD DC test bed

A power management and distribution direct current (PMAD DC) test bed was set up at the NASA Lewis Research Center to investigate Space Station Freedom Electric Power Systems issues. Efficiency of test bed operation significantly improves with a computer simulation model of the test bed as an adjunct tool of investigation. Such a model is developed using the Electromagnetic Transients Program (EMTP) and is available to the test bed developers and experimenters. The computer model is assembled on a modular basis. Device models of different types can be incorporated into the system model with only a few lines of code. A library of the various model types is created for this purpose. Simulation results and corresponding test bed results are presented to demonstrate model validity.

Dravid, Narayan V.↗

LDEF's map experiment foil perforations yield hypervelocity impact penetration parameters

The space exposure of LDEF for 5.75 years, forming a host target in low earth orbit (LEO) orbit to a wide distribution of hypervelocity particulates of varying dimensions and different impact velocities, has yielded a multiplicity of impact features. Although the projectile parameters are generally unknown and, in fact not identical for any two impacts on a target, the great number of impacts provides statistically meaningful basis for the valid comparison of the response of different targets. Given sufficient impacts for example, a comparison of impact features (even without knowledge of the project parameters) is possible between: (1) differing material types (for the same incident projectile distribution); (2) differing target configurations (e.g., thick and thin targets for the same material projectiles; and (3) different velocities (using LDEF's different faces). A comparison between different materials is presented for infinite targets of aluminum, Teflon, and brass in the same pointing direction; the maximum finite-target penetration (ballistic limit) is also compared to that of the penetration of similar materials comprising of a semi-infinite target. For comparison of impacts on similar materials at different velocities, use is made of the pointing direction relative to LDEF's orbital motion. First, however, care must be exercised to separate the effect of spatial flux anisotropies from those resulting from the spacecraft velocity through a geocentrically referenced dust distribution. Data comprising thick and thin target impacts, impacts on different materials, and in different pointing directions is presented; hypervelocity impact parameters are derived. Results are also shown for flux modeling codes developed to decode the relative fluxes of Earth orbital and unbound interplanetary components intercepting LDEF. Modeling shows the west and space pointing faces are dominated by interplanetary particles and yields a mean velocity of 23.5 km/s at LDEF, corresponding to a V(infinity) Earth approach velocity = 20.9 km/s. Normally resolved average impact velocities on LDEF's cardinal point faces are shown. As 'excess' flux on the east, north, and south faces is observed, compatible with an Earth orbital component below some 5 microns in particle diameter.

Mcdonnell, J. A. M.↗

An EMTP system level model of the PMAD DC test bed

A power management and distribution direct current (PMAD DC) test bed was set up at the NASA Lewis Research Center to investigate Space Station Freedom Eelectric Power Systems issues. Efficiency of test bed operation significantly improves with a computer simulation model of the test bed as an adjunct tool of investigation. Such a model is developed using the Electromagnetic Transients Program (EMTP) and is available to the test bed developers and experimenters. The computer model is assembled on a modular basis. Device models of different types can be incorporated into the system model with only a few lines of code. A library of the various model types is created for this purpose. Simulation results and corresponding test bed results are presented to demonstrate model validity.

Dravid, Narayan V.↗

Probabilistic Analysis of Aircraft Gas Turbine Disk Life and Reliability

Two series of low cycle fatigue (LCF) test data for two groups of different aircraft gas turbine engine compressor disk geometries were reanalyzed and compared using Weibull statistics. Both groups of disks were manufactured from titanium (Ti-6Al-4V) alloy. A NASA Glenn Research Center developed probabilistic computer code Probable Cause was used to predict disk life and reliability. A material-life factor A was determined for titanium (Ti-6Al-4V) alloy based upon fatigue disk data and successfully applied to predict the life of the disks as a function of speed. A comparison was made with the currently used life prediction method based upon crack growth rate. Applying an endurance limit to the computer code did not significantly affect the predicted lives under engine operating conditions. Failure location prediction correlates with those experimentally observed in the LCF tests. A reasonable correlation was obtained between the predicted disk lives using the Probable Cause code and a modified crack growth method for life prediction. Both methods slightly overpredict life for one disk group and significantly under predict it for the other.

Melis, Matthew E.↗

Resilient Operation of Networked Community Microgrids with High Solar Penetration

This project, funded by the US Department of Energy’s Solar Energy Technologies Office (SETO), focused on the operation of microgrids as a coordinated network. The primary objective, which was successfully achieved, was to develop both control strategies and hardware solutions to support the resilient and efficient operation of networked microgrids with high solar penetration. The work was structured around the following four main tasks: • Development of distributed and scalable optimization algorithms for AC-coupled networked microgrids. • Design and implementation of a novel DC interconnection hardware to enable precise power exchange between microgrids. • Laboratory operational validation of the developed technologies using 480 V testbeds and commercially available hardware. • Field operational validation of the complete solution in Adjuntas, Puerto Rico, interconnecting two kW-scale, split-phase microgrids of Casa Pueblo’s microgrids. This project addressed multiple technical challenges across the domains of optimization, control, hardware interconnection, and protection. One of its key contributions was delivering tangible, real-world solutions for networking microgrids. In contrast to purely theoretical or simulation-based work, this project included full-scale hardware operational validation both in the lab and in the field. The work conducted as part of this project—in collaboration with the University of Puerto Rico; the University of Tennessee, Knoxville; the University of Central Florida; and Casa Pueblo—has advanced the state of the art in networked microgrids. Key contributions include the development of distributed control strategies, practical solutions for real-world implementation challenges, and the introduction of a novel DC interlink approach for microgrid interconnection. The project featured both laboratory and field validation using commercial off-the-shelf components. The field deployment successfully validated that a group of microgrids can operate in a coordinated manner, enabling precise power flow between systems and mutual support during extreme events. This project resulted in 15 journal publications and 15 conference papers; 5 graduate students and 15 undergraduate students were supported. The codes of distributed optimization and forecasting were made open-source through OSTI.gov for distributed optimization and forecasting. All the publications are available in the ORNL-hosted project landing page. The DC interlink with state-of-charge balancing control was operationally validated in Adjuntas by interconnecting two real-world, 240 V split-phase microgrids. To the best knowledge of the team, this represents the first operational validation of AC microgrids interconnected via DC-interlinks. As a culmination of this project, a follow-on grant was awarded to support the technology transfer of the distributed optimization framework to a commercial microgrid controller, Stellar Edge, developed by the California-based company New Sun Road.

14 SOLAR ENERGY↗

GPAW: An open Python package for electronic structure calculations

We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for the implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE), providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe–Salpeter Equation, variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn–Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support for graphics processing unit (GPU) acceleration has been achieved with minor modifications to the GPAW code thanks to the CuPy library. We end the review with an outlook, describing some future plans for GPAW.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Constitutive modeling for isotropic materials

The first year of progress on a NASA-Lewis contract with the General Electric Co is documented. The purpose of this contract (NAS3-23927) is to develop and evaluate unified constitutive equations for applications to hot-path components of aircraft gas turbine engines such as high pressure turbine blades and vanes. To accomplish this goal, uniaxial, notched, and multiaxial specimens made of conventionally cast Rene 80 are being tested under conditions that simulate engine operating conditions. To reduce the raw data, automated data reduction techniques are being developed that produce computer files containing the information needed to analyze proposed constitutive theories. Described are the analytical methods being developed to determine the parameters for these nonlinear unified theories by using the reduced data files. In another activity, a dedicated finite-element computer code is being developed to use unified theories in the structural analysis of hot-section components. This code was extensively verified for one such theory by successfully predicting the strain histories measured experimentally at the notch root of complex specimens taken from complex laboratory specimens.

Ramaswamy, V. G.↗

High Speed Research Program Structural Acoustics Multi-Year Summary Report

This report summarizes the work conducted by the Structural Acoustics Integrated Technology Development (ITD) Team under NASA's High Speed Research (HSR) Phase II program from 1993 to 1999. It is intended to serve as a reference for future researchers by documenting the results of the interior noise and sonic fatigue technology development activities conducted during this period. For interior noise, these activities included excitation modeling, structural acoustic response modeling, development of passive treatments and active controls, and prediction of interior noise. For sonic fatigue, these activities included loads prediction, materials characterization, sonic fatigue code development, development of response reduction techniques, and generation of sonic fatigue design requirements. Also included are lessons learned and recommendations for future work.

Beier, Theodor H.↗

Effect of cross-beam energy transfer on target-offset asymmetry in direct-drive inertial confinement fusion implosions

The unintentional mispositioning of inertial confinement fusion (ICF) capsules from the center of laser beam convergence has long been shown in simulations to generate large ℓ = 1 asymmetry and significantly degrade implosion symmetry and fusion yields. Experimental yields on the OMEGA Laser System, however, have shown much less sensitivity to this initial target offset. This paper presents simulations of offset ICF implosions improved by including a physics model of cross-beam energy transfer (CBET), a mechanism of laser energy scattering from one beam to another. Room-temperature OMEGA implosion experiments with prescribed target offsets are simulated with and without CBET, illustrating that CBET mitigates the ℓ = 1 implosion asymmetry from target offset. Here, comparison of simulations to multiple complementary experimental observables indicates the addition of CBET physics in offset simulations is necessary to match experimental results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Time-dependent density-functional theory study on nonlocal electron stopping for inertial confinement fusion

Understanding laser–target coupling is of the utmost importance for achieving high performance in laser-direct-drive (LDD) inertial confinement fusion (ICF) experiments. Thus, accurate modeling of electron transport and deposition through ICF-relevant materials and conditions is necessary to quantify the total thermal conduction and ablation. The stopping range is a key transport quantity used in thermal conduction models; in this work, we review the overall role that the electron mean free path (MFP) plays in thermal conduction and hydrodynamic simulations. The currently used modified Lee–More model employs various physics approximations. We discuss a recent model that uses time-dependent density functional theory (TD-DFT) to eliminate these approximations in both the calculation of the electron stopping power and corresponding MFP in conduction zone polystyrene (CH) plasma. In general, the TD-DFT calculations showed a larger MFP (lower stopping power) than the standard modified Lee–More model. Using the TD-DFT results, an analytical model for the electron deposition range, λTD−DFT(ρ,T,K), was devised for CH plasmas between ρ=[0.05−1.05] g/cm3, kBT=[100−1000] eV. We implemented this model into LILAC, for simulations of a National Ignition Facility-scale LDD implosion and compared key physics quantities to ones obtained by simulations using the standard model. The implications of the obtained results and the path moving forward to calculate this same quantity in conduction-zone deuterium–tritium plasmas are further discussed, to hopefully close the understanding gap for laser target coupling in LDD-ICF simulations.

36 MATERIALS SCIENCE↗

Nuclear Data Impact Assessment for the HTR-10 Pebble-Bed Reactor Using SCALE

The HTR-10 was used as a representative pebble-bed high-temperature gas-cooled reactor in this assessment of nuclear data’s impact on important reactor and spent fuel metrics, including safety-related quantities such as the effective multiplication factor (k eff ), temperature reactivity feedback, spent fuel inventory, and decay heat. Using the SCALE code system tools and ENDF/B-VII.1 nuclear data libraries, we quantify the effect of nuclear data uncertainties on these key performance metrics for both fresh fuel and equilibrium core configurations. For reactor core key parameters, important contributors to uncertainty include reactions of 235 U [$\bar{v}$, fission, (n, γ)], 238 U [elastic, (n, γ)], and graphite [elastic, (n, γ)]. Additional important contributors for the equilibrium core include reactions of higher actinides ( 239 Pu, 240 Pu) and fission products ( 135 Xe, 149 Sm). For spent fuel analysis, most nuclide inventory uncertainties remain below 5%. Higher uncertainties up to 11% are being observed for minor actinides like 243 Am and 244 Cm. Additionally, fission product uncertainties in 155 Eu and 155 Gd, of 25% and 23% respectively, are also significant and have implications for burnup credit applications. 110m Ag also shows high uncertainty of up to 11%, mainly due to fission product yield uncertainties. Decay heat relative uncertainties remain below 0.6% up to 10 years’ cooling time after fuel discharge. The highest relative uncertainty of 1.5% occurs at 500 years of cooling; however, because the decay heat value is very low at that time, the absolute uncertainty is not significant. This work demonstrates that extending assessments beyond fresh fuel k eff to include irradiated cores, nuclide inventories, and decay heat is essential in understanding the behavior of uncertainties as a function of fuel burnup and can support improvements of safety margins and spent fuel management.

Nuclear data impact↗

Machine Learning to Identify Geologic Factors Associated with Production in Geothermal Fields: A Case-Study Using 3D Geologic Data from Brady Geothermal Field and NMFk

In this paper, we present an analysis using unsupervised machine learning (ML) to identify the key geologic factors that contribute to the geothermal production in Brady geothermal field. Brady is a hydrothermal system in northwestern Nevada that supports both electricity production and direct use of hydrothermal fluids. Transmissive fuid-fow pathways are relatively rare in the subsurface, but are critical components of hydrothermal systems like Brady and many other types of fuid-fow systems in fractured rock. Here, we analyze geologic data with ML methods to unravel the local geologic controls on these pathways. The ML method, non-negative matrix factorization with k-means clustering (NMFk), is applied to a library of 14 3D geologic characteristics hypothesized to control hydrothermal circulation in the Brady geothermal field. Our results indicate that macro-scale faults and a local step-over in the fault system preferentially occur along production wells when compared to injection wells and non-productive wells. We infer that these are the key geologic characteristics that control the through-going hydrothermal transmission pathways at Brady. Our results demonstrate: (1) the specific geologic controls on the Brady hydrothermal system and (2) the efficacy of pairing ML techniques with 3D geologic characterization to enhance the understanding of subsurface processes. This submission includes the published journal article detailing this work, the published 3D geologic map of the Brady Geothermal Area used as a basis to develop structural and geological variables that are hypothesized to control or effect permeability or connectivity, 3D well data, along which geologic data were sampled for PCA analyses, and associated metadata file. This work was done using the GeoThermalCloud framework, which is part of SmartTensors (both are linked below).

15 GEOTHERMAL ENERGY↗