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DOE OSTI2013

Beam Propagator for Weather Radars, Modules 1 and 2

This program simulates the beam propagation of weather radar pulses under particular and realistic atmospheric conditions (without using the assumption of standard refraction conditions). It consists of two modules: radiosondings_refract_index_many.pro (MAIN MODULE) beam_propagation_function.pro(EXTERNAL FUNCTION) FOR THE MAIN MODULE, THE CODE DOES OUTPUT--INTO A FILE--THE BEAM HEIGHT AS A FUNCTION OF RANGE. THE RADIOSONDE INPUT FILES SHOULD BE ALREADY AVAILABLE BY THE USER. FOR EXAMPLE, RADIOSONDE OBSERVATION FILES CAN BE OBTAINED AT: RADIOSONDE OBSERVATIONS DOWNLOADED AT "http://weather.uwyo.edu/upperair/soounding.html" OR "http://jervis.pyr.ec.gc.ca" THE EXTERNAL FUNCTION DOES THE ACTUAL COMPUTATION OF BEAM PROPAGATION. IT INCLUDES CONDITIONS OF ANOMALOUS PROPAGATION AND NEGATIVE ELEVATION ANGLES. THE EQUATIONS USED HERE WERE DERIVED BY EDWIN CAMPOS, BASED ON THE SNELL-DESCARTES LAW OF REFRACTION, CONSIDERING THE EARTH CURVATURE. THE PROGRAM REQUIRES A COMPILER FOR THE INTERACTIVE DATA LANGUAGE (IDL). DESCRIPTION AND VALIDATION DETAILS HAVE BEEN PUBLISHED IN THE PEER-REVIEWED SCIENTIFIC LITERATURE, AS FOLLOWS: Campos E. 2012. Estimating weather radar coverage over complex terrain, pp.26-32, peer reviewed, in Weather Radar and Hydrology, edited by Moore RJ, Cole SJ and Illingworth AJ. International Association of Hydrological Sciences (IAHS) Press, IAHS Publ. 351. ISBN 978-1-907161-26-1.

Ortega, EdwinCampos↗

DOE OSTI2021

Verification of Triso Fuel Burnup Using Machine Learning Algorithms

Pebble Bed Reactors are fueled with fuel pebbles that are circulated multiple times through the reactor vessel before discharge. During the normal operation of a PBR, ejected pebbles are returned to the reactor or discharged depending on the fuel burnup and physical condition of the pebbles. The burnup measurement is usually based on detected radiation signatures of fission products accumulated in the pebble fuel over burnup. Previous research has shown that height of photopeaks of fission products, such as 134 Cs, 137 Cs, 154 Eu, etc., can be used independently or in combination to infer or predict the level of burnup in the fuel. However, it remains challenging to measure such complex sources due to self-shielding effects, strong radiation background and intervening materials. Another operational challenge is the required high throughput of burnup measurement, which necessitates limited measurement time and thus impacts quality of measured gamma-ray spectra. Hence, advanced spectral analysis methods are needed to analyze the noisy gamma spectra and predict the burnup values. We propose to use machine learning (ML) method to interpret gamma-ray spectra and predict the burnup values of the pebbles. ML has achieved widespread success and adoption across a few domains that require pattern recognition and analysis in varied data types. In this work, we apply three proven ML approaches - multilayer perceptrons, convolutional neural networks, and transformers - to the task of predicting fuel burnup from measured gamma spectra, and compile a dataset of simulated spectra for training and validation of the ML models. In this paper, we will discuss the network architecture of these three ML approaches and compare the performance of the simplest of these (MLP) to a standard linear regression.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

VERIFICATION OF TRISO FUEL BURNUP USING MACHINE LEARNING ALGORITHMS

Pebble Bed Reactors are fueled with fuel pebbles that are circulated multiple times through the reactor vessel before discharge. During the normal operation of a PBR, ejected pebbles are returned to the reactor or discharged depending on the fuel burnup and physical condition of the pebbles. The burnup measurement is usually based on detected radiation signatures of fission products accumulated in the pebble fuel over burnup. Previous research has shown that height of photopeaks of fission products, such as 134Cs, 137Cs, 154Eu, etc., can be used independently or in combination to infer or predict the level of burnup in the fuel. However, it remains challenging to measure such complex sources due to self-shielding effects, strong radiation background and intervening materials. Another operational challenge is the required high throughput of burnup measurement, which necessitates limited measurement time and thus impacts quality of measured gamma-ray spectra. Hence, advanced spectral analysis methods are needed to analyze the noisy gamma spectra and predict the burnup values. We propose to use machine learning (ML) method to interpret gamma-ray spectra and predict the burnup values of the pebbles. ML has achieved widespread success and adoption across a few domains that require pattern recognition and analysis in varied data types. In this work, we apply three proven ML approaches - multilayer perceptrons, convolutional neural networks, and transformers - to the task of predicting fuel burnup from measured gamma spectra, and compile a dataset of simulated spectra for training and validation of the ML models. In this paper, we will discuss the network architecture of these three ML approaches and compare the performance of the simplest of these (MLP) to a standard linear regression.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2016

Benchmark of Spacer Grid Models used in Nuclear Power Plants

The fuel bundles of both PWR and BWR reactors require spacers to maintain the integrity and spacing of the slender fuel rods. These spacers can provide benefits such as increased mixing and turbulence, which increases heat distribution, leading to better Departure from Nucleate Boiling (DNB) conditions in PWRs. They also enhance the critical power ratios by increasing the thickness of the liquid layer in BWRs. However, the spacers also cause a pressure drop which must be engineered into the performance and operation. The flow within a rod bundle involves a number of complicated factors, such as cross flow, (de)entrainment of liquid layer, bubble or droplet break up/join. This requires specialized 3 dimensional computational fluid dynamics for the complete flow, however, most of the newly developed models have been accomplished by industry, so they are proprietary and in addition require extensive programming and cost to implement. In the public domain, a number of 1 dimensional equations have been developed that could benefit in initial design and decision making, if the equations are valid in the new and different applications the models are used. In 2002, an OECD/NRC BFBT benchmark workshop determined the variables used in the development of models, to predict flow within nuclear fuel bundles, had not been updated with technological advances to replace general theory and characteristics. If those properties could be identified and modeled, they could be applied to a wider range of conditions. This study utilizes NUPEC BFBT tests' measured data, on an average spacer over a range of pressure and flows, which was determined to be the most detailed measured data available. The focus is to describe the mathematical models of spacer grids and validate them with experimental results. This study consists of compiling and comparing available and established single phase equations and models computations. While these models may not have the desired degree of accuracy for final decisions, they may be accurate enough for the initial phases of design. No conclusion on a universal equation that fits all boundary conditions accurately or detailed effect of properties was determined. However, by using the BFBT experimental data, boundary conditions where the spacer grid models can be useful were identified. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2019

Evidence against naive truncations of the OPE from e + e − → hadrons below charm

The operator product expansion (OPE), truncated in dimension, is employed in many contexts. An example is the extraction of the strong coupling, $\alpha_s$, from hadronic $\tau$-decay data, using a variety of analysis methods based on finite-energy sum rules. Here, we reconsider a long-used method, which parametrizes non-perturbative contributions to the $I=1$ vector and axial vacuum polarizations with the OPE, setting several higher-dimension coefficients to zero in order to implement the method in practice. The assumption that doing this has a negligible effect on the value of $\alpha_s$ is tantamount to the assumption that the low-dimension part of the OPE converges rapidly with increasing dimension near the $\tau$ mass. Were this assumption valid, it would certainly have to be valid at energies above the $\tau$ mass as well. It follows that the method can be tested using data obtained from $e^+e^-\to\mbox{hadrons}$, as they are not limited by the kinematic constraints of $\tau$ decays. We carry out such an investigation using a recent high-precision compilation for the $R$ ratio, arguing that it provides insights into the validity of the strategy, even if it probes a different, though related channel. We find that $e^+e^-$-based tests call into question the implied assumption of rapid convergence of the low-dimension part of the OPE around the $\tau$ mass, and thus underscore the need to restrict finite-energy sum-rule analyses to observables which receive only contributions from lower-order terms in the OPE.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Kinetic simulation of a low-pressure helium discharge with comparison to experimental measurements

Modern computational validation efforts rely on comparison of known experimental quantities such as current, voltage, particle densities, and other plasma properties with the same values determined through simulation. A discrete photon approach for radiation transport was recently incorporated into a particle-in-cell/direct simulation Monte Carlo code. As a result, spatially and temporally resolved synthetic spectra may be generated even for non-equilibrium plasmas. The generation of this synthetic spectra lends itself to potentially new validation opportunities. In this work, initial comparisons of synthetic spectra are made with experimentally gathered optical emission spectroscopy. A custom test apparatus was constructed that contains a 0.5 cm gap distance parallel plane discharge in ultra high purity helium gas (99.9999%) at a pressure of 75 Torr. Plasma generation is initiated with the application of a fast rise-time, 100 ns full-width half maximum, 2.0 kV voltage pulse. Transient electrical diagnostics are captured along with time-resolved emission spectra. A one-dimensional simulation is run under the same conditions and compared against the experiment to determine if sufficient physics are included to model the discharge. To sync the current measurements from experiment and simulation, significant effort was undertaken to understand the kinetic scheme required to reproduce the observed features. Additionally, the role of the helium molecule excimer emission and atomic helium resonance emission on photocurrent from the cathode are studied to understand which effect dominates photo-feedback processes. Results indicate that during discharge development, atomic helium resonance emission dominates the photo-flux at the cathode even though it is strongly self-absorbed. A comparison between the experiment and simulation demonstrates that the simulation reproduces observed features in the experimental discharge current waveform. Here, the synthesized spectra from the kinetic method produces more favorable agreement with the experimental data than a simple local thermodynamic equilibrium calculation and is a first step towards using spectra generated from a kinetic method in validation procedures. The results of this study produced a detailed compilation of important helium plasma chemistry reactions for simulating transient helium plasma discharges.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Optimization of Simultaneous Measurement for Variational Quantum Eigensolver Applications

Variational quantum eigensolver (VQE) is a promising algorithm suitable for near-term quantum computers. VQE aims to approximate solutions to exponentially-sized optimization problems by executing a polynomial number of quantum sub-problems. However, the number of subproblems scales as N-4 for typical problems of interest-a daunting growth rate that poses a serious limitation for emerging applications such as quantum computational chemistry. We mitigate this issue by exploiting the simultaneous measurability of subproblems corresponding to commuting terms. Our technique transpiles VQE instances into a format optimized for simultaneous measurement, ultimately yielding 8-30x lower cost. Our work also encompasses a synthesis tool for compiling simultaneous measurement circuits with minimal overhead. We demonstrate experimental validation of our techniques by estimating the ground state energy of deuteron with a quantum computer. We also investigate the underlying statistics of simultaneous measurement and devise an adaptive strategy for mitigating harmful covariance terms.

quantum computing↗

DOE OSTI2013

MCNP6™ Release 1.0: Creating and Testing the Code Distribution

This report documents the preparations for and testing of the production release of MCNP6™ through RSICC at ORNL. It addresses tests on supported operating systems (Linux, MacOSX, Windows) with the supported compilers (Intel, Portland Group International, PathsScale and gfortran). Verification and Validation test results are documented elsewhere. This report does not address in detail the overall packaging of the distribution. Specifically, it does not address the nuclear and atomic data collection, the other included software packages (MCNP5 and MCNPX) and the collection of reference documents.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2015

Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization

Skin permeability is widely considered to be mechanistically implicated in chemically-induced skin sensitization. Although many chemicals have been identified as skin sensitizers, there have been very few reports analyzing the relationships between molecular structure and skin permeability of sensitizers and non-sensitizers. The goals of this study were to: (i) compile, curate, and integrate the largest publicly available dataset of chemicals studied for their skin permeability; (ii) develop and rigorously validate QSAR models to predict skin permeability; and (iii) explore the complex relationships between skin sensitization and skin permeability. Based on the largest publicly available dataset compiled in this study, we found no overall correlation between skin permeability and skin sensitization. In addition, cross-species correlation coefficient between human and rodent permeability data was found to be as low as R{sup 2} = 0.44. Human skin permeability models based on the random forest method have been developed and validated using OECD-compliant QSAR modeling workflow. Their external accuracy was high (Q{sup 2}{sub ext} = 0.73 for 63% of external compounds inside the applicability domain). The extended analysis using both experimentally-measured and QSAR-imputed data still confirmed the absence of any overall concordance between skin permeability and skin sensitization. This observation suggests that chemical modifications that affect skin permeability should not be presumed a priori to modulate the sensitization potential of chemicals. The models reported herein as well as those developed in the companion paper on skin sensitization suggest that it may be possible to rationally design compounds with the desired high skin permeability but low sensitization potential. - Highlights: • It was compiled the largest publicly-available skin permeability dataset. • Predictive QSAR models were developed for skin permeability. • No concordance between skin sensitization and skin permeability has been found. • Structural rules for optimizing sensitization and penetration were established.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Evaluation of Oak Ridge National Laboratory Health Physics Research Reactor Operation Data for Criticality Accident Alarm System Benchmark Creation

Over the last few decades, the International Criticality Safety Benchmark Evaluation Project (ICSBEP) Working Group has focused on gathering critical and subcritical benchmark experiment data from different facilities around the world for inclusion in the International Handbook of Evaluated Criticality Safety Benchmark Experiments (ICSBEP Handbook). The compiled data can be used by criticality safety analysts to help validate their calculation tools and cross-section libraries for a variety of applications.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

Review of Wind–Wave Coupling Models for Large-Eddy Simulation of the Marine Atmospheric Boundary Layer

Abstract We present a review of existing wind–wave coupling models and parameterizations used for large-eddy simulation of the marine atmospheric boundary layer. The models are classified into two main categories: (i) the wave-phase-averaged, sea surface–roughness models and (ii) the wave-phase-resolved models. Both categories are discussed from their implementation, validity, and computational efficiency viewpoints, with emphasis given on their applicability in offshore wind energy problems. In addition to the various models discussed, a review of laboratory-scale and field-measurement databases is presented thereafter. The majority of the presented data have been gathered over many decades of studying air–sea interaction phenomena, with the most recent ones compiled to reflect an offshore wind energy perspective. Both provide valuable data for model validation. We also discuss the modeling knowledge gaps and computational challenges ahead.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

OpenMP 4.5 Validation and Verification Suite for Device Offload

OpenMP has been widely adopted for shared memory systems for over a decade. With the heterogeneity trend in architectures rapidly growing, the programming model needed to evolve such that applications could not only be ported to traditional CPUs but also to accelerators often acting as discrete or integrated devices to CPUs. To that end, OpenMP started to provide support for heterogeneous systems since 2013 when the version 4.0 of the specification was ratified. OpenMP 4.5 is being enhanced to cover major requirements of Exascale Computing Project (ECP) applications. As a result it is time-critical to ensure that the implementations of the 4.5 features are correct and conforming to the specification. This paper focuses on building a Validation and Verification testsuite that will test and present results for several offloading features implemented in compilers such as Clang, IBM XL C/C++, CCE, and GCC. We have results for our testsuite on TITAN, Summitdev and Summit at the Oak Ridge National Lab. We will highlight some of the ambiguities we encountered in the process of validating and verifying feature implementations. We also make the testsuite available for anyone to use and will walk the readers through the infrastructure and the workflow of the testsuite. A website has been built to capture our efforts narrated in this paper https://crpl.cis.udel.edu/ompvvsollve.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2018

OpenMP 4.5 Validation and Verification Suite for Device Offload

Monsalve Diaz, Jose↗

DOE OSTI2018

Assessing High-Throughput Descriptors for Prediction of Transparent Conductors

The growth of materials databases has offered significant quantities of data to mine for new energy materials using high-throughput screening methodologies. One application of interest to energy and optoelectronics is the prediction of new high performing p-type transparent conductors (TCs). Yet, screening methods for such materials have never been validated over the breadth of computed materials properties. In this study, we compile an experimental data set of 74 bulk crystal structures corresponding to known state-of-the-art n-type and p-type TCs and compute a series of corresponding computational descriptor properties. Our goals are to (1) compare computational descriptors to experimentally demonstrated properties of real materials in the data set, (2) determine the ability of ground state, density functional theory (DFT)-based computational screening methodologies to identify these experimentally realized TCs, and (3) use this understanding to estimate reasonable screening cutoffs for four commonly used descriptors. First, stability calculations demonstrate that most materials in the data set have an energy above the convex hull ( E hull ) of <100 meV/atom, and we also propose a Pourbaix analysis technique to estimate moisture stability. Second, we find a lenient cutoff for the DFT PBE band gap of 0.5 eV is sufficient to include a majority of the wide gap candidates and exclude narrow gap compounds. Next, the effective mass, m *, is found to correlate weakly to conductivity in the p-type materials as compared with n-type materials, which may motivate an increase in the m * cutoff as well. Lastly, we perform an uncertainty analysis and literature comparison for the branch point energy (BPE), a qualitative descriptor for dopability. We discover the BPEs of most n-type materials to lie near the conduction band and those of most p-type materials to lie at midgap; this is a significant distinction, implying BPE to be a more definitive descriptor for n-type TC materials. By assessing the validity of this simple screening methodology via comparing experimental data to computational descriptors, we aim to motivate and strengthen future materials discovery efforts in the field of transparent conductors and beyond.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Performance Exploration Through Optimistic Static Program Annotations

Compilers are limited by the static information directly or indirectly encoded in the program. Low-level languages, such as C/C++, are considered problematic as their weak type system and relaxed memory semantic allows for various, sometimes non-obvious, behaviors. Since compilers have to preserve the program semantics for all program executions, the existence of exceptional behavior can prevent optimizations that the developer would consider valid and might expect. Analyses to guarantee the absence of disruptive and unlikely situations are consequently an indispensable part of an optimizing compiler. However, such analyses have to be approximative and limited in scope as global and exact solutions are infeasible for any non-trivial program. In this paper, we present an automated tool to measure the effectmissing static information has on the optimizations applied to a given program. The approach generates an optimistically optimized program version which, compared to the original, defines a performance gap that can be closed by better compiler analyses and selective static program annotations. Our evaluation on six already tuned proxy applications for high-performance codes shows speedups of up to 20.6%. This clearly indicates that static uncertainty limits performance. At the same time, we observed that compilers are often unable to utilize additional static information. Thus, manual annotation of all correct static information is therefore not only error prone but also mostly redundant.

Auto Tuning↗

DOE OSTI2018

Spherical Radiative Transfer in C++ (SRTC++): A Parallel Monte Carlo Radiative Transfer Model for Titan

We present a new computer program, SRTC++, to solve spatial problems associated with explorations of Saturn’s moon Titan. The program implements a three-dimensional structure well-suited to addressing shortcomings arising from plane-parallel radiative transfer approaches. SRTC++'s design uses parallel processing in an object-oriented, compiled computer language (C++) leading to a flexible and fast architecture. We validate SRTC++ using analytical results, semianalytical radiative transfer expressions, and an existing Titan plane-parallel model. SRTC++ complements existing approaches, addressing spatial problems like near-limb and near-terminator geometries, non-Lambertian surface phase functions (including specular reflections), and surface albedo nonuniformity.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

The experiment filtering tool in the MACSENS workbench - 14341

The MACSENS (outils Moret d'Aide a la Caracterisation et aux etudes de SENSibilite) workbench is dedicated to the advanced validation work for criticality studies. The aim of this kind of tool is to determine the experiments from a validation database being the 'closest' to an application case and, from there, to evaluate a calculation bias with a related uncertainty. To achieve this goal, the MACSENS workbench relies on different kind of information stored in various databases depending on the origin of the data. Two main kinds of data can be identified. The first one concerns the data used to describe the experiments of the validation database (e.g. the inputs needed to perform a calculation). These values characterize the chemical and geometrical models. They can be considered as constant, as they do not vary once evaluated, and some of them can be from a non-numerical nature (reflector material for example...). The second kind of data gathers the results obtained with the use of a simulation code, such as reaction rates, fluxes and leakages, sensitivities, k{sub eff}, etc. These values depend on the version of the code and are purely numerical. In the early 2000's, regarding the increasing number of experiments evaluated in the ICSBEP handbook, the OECD/NEA (Organization for Economic Co-operation and Development/Nuclear Energy Agency), under the ICSBEP (International Criticality Safety Benchmark Evaluation Project) working group direction, decided to store such information in a database and to provide a software, called DICE (Database for the International Criticality safety benchmark Evaluation project), allowing users to search easily criticality experiments of interest. Up to now, more than 4400 critical or subcritical configurations have been compiled by ICSBEP, described and stored in the DICE database. Over time, a validation work has been done on the data, with the participation of IRSN, and a quality assurance policy has been defined. For these reasons, the DICE database is highly reliable. These features were fundamental for the MACSENS developers, who were looking for a database containing descriptive data of the experiments included in the MORET code validation database. The paper describes the solution chosen by IRSN to take advantage of the DICE database content and to overcome the DICE limits. It also explains the quality assurance policy applied to guaranty the reliability of the stored data. It will also discuss the use of the experiment-filtering module of the MACSENS workbench to select a set of experiments and to examine numerical parameter trends for an application case. (authors)

42 ENGINEERING↗

DOE OSTI2019

Recent SCALE Activities Within the Nuclear Criticality Safety Program

The role of SCALE in the Department of Energy’s Nuclear Criticality Safety Program (NCSP) is defined according to the Five-Year Plan, and summarized as follows. 1. Sustain/improve SCALE NCS features through user driven enhancements, software quality assurance (SQA) and validation and verification (V&V). 2. Assure adaptability to various computing platforms and compilers. 3. Improve user interfaces/documentation consistent with modern engineering software. 4. Support responsive communication to SCALE criticality safety users through SCALE Newsletters, email notices, and updates on the SCALE website. 5. Modernize software infrastructure and capabilities to improve quality and reliability and to ensure long term sustainability of the NCS capabilities. This paper describes the specific activities which have been performed within each area above for the NCSP in the fiscal year (FY) 2018, from October 1, 2017, to September 30, 2018.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗