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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Lanczos algorithm for lattice QCD matrix elements

Recent work [M. L. Wagman, Lanczos, the transfer matrix, and the signal-to-noise problem, .] found that an analysis formalism based on the Lanczos algorithm allows energy levels to be extracted from Euclidean correlation functions with faster ground-state convergence than effective masses, convergent estimators for multiple states from a single correlator, and two-sided error bounds. After filtering out spurious eigenvalues and using outlier-robust estimators within a nested bootstrap framework, Lanczos estimators behave more like multistate fit results than effective masses—but without involving statistical fitting. We extend this formalism to the determination of matrix elements from three-point correlation functions and provide a physical picture of “spurious-state filtering” involving restriction to a Hermitian subspace. We demonstrate similar advantages for matrix elements as for spectroscopy through example applications to noiseless mock-data and (bare) forward matrix elements of the strange scalar current between both ground and excited states with the quantum numbers of the nucleon.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Fast-neutron Multiplicity Counter for Passive and Active Measurements of Special Nuclear Material

We developed a fast-neutron multiplicity counter (FNMC) based on organic scintillators (liquid and stilbene). The system is able to detect correlated photon and neutron multiplets emitted by fission reactions. We tested the system both in passive and active operation mode, and present the results of the experiments, both carried out at the Zero Power Physics Reactor of Idaho National Laboratory. The system was operated in coincidence mode (with a gate time of 50 nanoseconds) and two calibration-based approaches were used to estimate the 240Pu effective (240Pueff) and 235U mass of the samples. In passive mode, we assayed two types of plutonium metal plates, i.e. PAHN and PANN, with a 240Pueff mass of 4.7 g and 25.05 g per plate, respectively. The 239Pu mass percentage was 74% for the PAHN and 95% for the PANN series. We measured neutrons emitted in coincidence by several plate assemblies, having an overall 240Pueff mass in the 4.7 g to 500 g range. In active mode, we characterized several uranium samples. We used two AmLi sources (~50000 neutrons emitted per second) to induce fission in the samples. The first six measured samples were certified reference materials (CRM, set 149), having a constant enrichment, i.e. 93.2 wt%, and mass in the range between 0.5 and 4 kg. Additionally, we assayed three CRM-146 samples, with constant total mass of 500 g and an enrichment of 20.1 wt%, 52.8 wt% and 93.2 wt%. In both configurations, the system succeeded in estimating the fissile mass of an unknown sample with a statistical uncertainty lower than 1% (4-minute assay) and 7% (10-minute assay), in passive and active mode, respectively. In passive mode, the statistical uncertainty is lower than the one achieved by standard 3He counters for plutonium metal samples of similar mass. The difference between the estimated and the declared 240Pueff mass, i.e., the bias error, measured by the fast neutron multiplicity counter was consistently lower compared to the bias error of a standard thermal system.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Self-shielding models of MICROX-2 code

The MICROX-2 is a transport theory code that solves for the neutron slowing-down and thermalization equations of a two-region lattice cell. In the previous study, a new fine-group cross section library of the MICROX-2 was generated and tested against reference calculations and measurement data. In this study, existing physics models of the MICROX-2 are reviewed and updated to improve the physics calculation performance of the MICROX-2 code, including the resonance self-shielding model and spatial self-shielding factor. The updated self-shielding models have been verified through a series of benchmark calculations against the Monte Carlo code, using homogeneous and pin cell models selected for this study. The results have shown that the updates of the self-shielding factor calculation model are correct and improve the physics calculation accuracy even though the magnitude of error reduction is relatively small. Compared to the existing models, the updates reduced the prediction error of the infinite multiplication factor by approximately 0.1 % and 0.2% for the homogeneous and pin cell models, respectively, considered in this study. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Dynamic data-driven multiscale modeling for predicting the degradation of a 316L stainless steel nuclear cladding material

Here, we have developed a long short-term memory stacked ensemble (LSTM-SE) surrogate modeling approach that can provide rapid predictions of microstructural evolution and the resultant mechanical properties of American Iron and Steel Institute (AISI) 316L series stainless steel (316LSS) fuel cladding under conditions of varying temperature and radiation dose rate. To acquire training data, we developed and implemented a kinetic Monte Carlo (KMC) model to simulate precipitation kinetics of M 23 C 6 , γ', and G phases within SS316L cladding. Experimentally reported precipitation kinetics of SS316L in literature were linked to the kinetic parameters of the simulated precipitation in our KMC model. The model was then used to simulate microstructure evolution under synthetically generated treatments of varying temperature and radiation dose rate, for periods of up to 3000 hours. Changes in volume fraction, number density, and particle size of precipitates were recorded, and particle area fractions were correlated using statistical methods to develop the surrogate model. Simultaneously, the mechanical properties of the simulated microstructures were evaluated using microstructure-based finite element method (FEM) analysis to determine the elastic modulus, yield stress, ultimate tensile strength, and elongation to failure of the aged microstructures. Using this approach, our surrogate model can predict precipitation behavior within 0.25% volume fraction and mechanical properties within 6% relative error from the values predicted by the KMC and FEM models using 50 training simulations as input. The trained recurrent neural network-based model can return estimations of precipitation kinetics and mechanical properties ~1000 times faster than the physics-based codes. This work demonstrates, as a proof of concept, that reactor material service lifetimes under variable service conditions can be predicted for a statistics-based model from a practicably obtainable dataset.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dynamic Data-Driven Multiscale Modeling for Predicting Microstructure and Mechanical Properties of 316L Stainless Steel

We have developed a long short-term memory stacked ensemble (LSTM-SE) surrogate modeling approach that can provide rapid predictions of microstructural evolution and the resultant mechanical properties of American Iron and Steel Institute (AISI) 316L series stainless steel (316LSS) fuel cladding under conditions of varying temperature and radiation dose rate. To acquire training data, we developed and implemented a kinetic Monte Carlo (KMC) model to simulate precipitation kinetics of M 23 C 6 , γ', and G phases within SS316L cladding. Experimentally reported precipitation kinetics of SS316L in literature were linked to the kinetic parameters of the simulated precipitation in our KMC model. The model was then used to simulate microstructure evolution under synthetically generated treatments of varying temperature and radiation dose rate, for periods of up to 3000 hours. Changes in volume fraction, number density, and particle size of precipitates were recorded, and particle area fractions were correlated using statistical methods to develop the surrogate model. Simultaneously, the mechanical properties of the simulated microstructures were evaluated using microstructure-based finite element method (FEM) analysis to determine the elastic modulus, yield stress, ultimate tensile strength, and elongation to failure of the aged microstructures. Using this approach, our surrogate model can predict precipitation behavior within 0.25% volume fraction and mechanical properties within 6% relative error from the values predicted by the KMC and FEM models using 50 training simulations as input. The trained recurrent neural network-based model can return estimations of precipitation kinetics and mechanical properties ~1000 times faster than the physics-based codes. This work demonstrates, as a proof of concept, that reactor material service lifetimes under variable service conditions can be predicted for a statistics-based model from a practicably obtainable dataset.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Data driven investigation to understand the influence of total solids on biological biogas upgrading

In situ biogas upgrading achieves CO 2 conversion to CH 4 via hydrogenotrophic methanogenesis; however, gas-liquid mass transfer constraints limit the upgrading performance. Recognizing that optimization studies often underrepresent the effects of total solids (TS) and organic loading rate (OLR), this study undertook a holistic, statistics driven assessment of operating conditions for in situ H 2 assisted biogas upgrading, centering the analysis on TS and OLR. A dataset of 31 studies was compiled and comprised 99 observations. A rigorous analytical framework was employed, combining data standardization, fixed- and random-effects (REML) weighted regressions with cluster-robust errors, stratified analyses, and machine learning. Mixed-effects meta regression indicated that TS was the main factor explaining differences of methane fraction (CH 4 %) when considering the between studies heterogeneity. Focusing on a near-stoichiometric subset (H 2 /CO 2 ≈ 4:1), TS remained significant. Stratified results showed a stronger negative relationship between TS and CH 4 % in UASB reactors than in CSTRs, with a negative effect under mesophilic conditions and no significant effect under thermophilic conditions. A Random Forest model corroborated the statistical findings, consistently ranking H 2 /CO 2 ratio, OLR, TS, and hydrogen injection rate (HIR) as the most influential predictors. These findings delineate trends across increasing TS levels, particularly between 1% and 10%, and provide preliminary insights for TS above 15% in in situ biogas upgrading. They further provide insights for the influence of TS by reactor type and temperature, thereby advancing the evidence base for implementing biological CO 2 conversion to CH 4 in practice.

In situ biogas upgrading↗
DOE OSTI2014

Transients from initial conditions based on Lagrangian perturbation theory in N-body simulations II: the effect of the transverse mode

We study the initial conditions for cosmological N-body simulations for precision cosmology. In general, Zel'dovich approximation has been applied for the initial conditions of N-body simulations for a long time. These initial conditions provide incorrect higher-order growth. These error caused by setting up the initial conditions by perturbation theory is called transients. We investigated the impact of transient on non-Gaussianity of density field by performing cosmological N-body simulations with initial conditions based on first-, second-, and third-order Lagrangian perturbation theory in previous paper. In this paper, we evaluates the effect of the transverse mode in the third-order Lagrangian perturbation theory for several statistical quantities such as power spectrum and non-Gaussianty. Then we clarified that the effect of the transverse mode in the third-order Lagrangian perturbation theory is quite small.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Collaborative Project: The problem of bias in defining uncertainty in computationally enabled strategies for data-driven climate model development

The objective of the project is to develop strategies for better representing scientific sensibilities within statistical measures of model skill that then can be used within a Bayesian statistical framework for data-driven climate model development and improved measures of model scientific uncertainty. One of the thorny issues in model evaluation is quantifying the effect of biases on climate projections. While any bias is not desirable, only those biases that affect feedbacks affect scatter in climate projections. The effort at the University of Texas is to analyze previously calculated ensembles of CAM3.1 with perturbed parameters to discover how biases affect projections of global warming. The hypothesis is that compensating errors in the control model can be identified by their effect on a combination of processes and that developing metrics that are sensitive to dependencies among state variables would provide a way to select version of climate models that may reduce scatter in climate projections. Gabriel Huerta was responsible for leading the effort to develop statistical methods for evaluating these field dependencies. The UT effort will incorporate these developments into MECS, which is a set of python scripts being developed at the University of Texas for managing the workflow associated with data-driven climate model development over HPC resources. We regularly consult with Peter Gleckler (LLNL), Mark Taylor (SNL), and Rich Neale (NCAR) to provide additional insight into issues concerning CAM5 model development and multi-model evaluation of the AR5 archive. This grant was originally assigned to Indiana University where both the PI (Huerta) and the Postdoc (Nosedal) worked on the project from March 1, 2012-March 31, 2013.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Novel Ultrabright and Air-Stable Photocathodes Discovered from Machine Learning and Density Functional Theory Driven Screening

The high brightness, low emittance electron beams achieved in modern X-ray free-electron lasers (XFELs) have enabled powerful X-ray imaging tools, allowing molecular systems to be imaged at picosecond time scales and sub-nanometer length scales. One of the most promising directions for increasing the brightness of XFELs is through the development of novel photocathode materials. Whereas past efforts aimed at discovering photocathode materials have typically employed trial-and-error-based iterative approaches, this work represents the first data-driven screening for high brightness photocathode materials. Through screening over 74 000 semiconducting materials, a vast photocathode dataset is generated, resulting in statistically meaningful insights into the nature of high brightness photocathode materials. This screening results in a diverse list of photocathode materials that exhibit intrinsic emittances that are up to 4x lower than currently used photocathodes. In a second effort, multiobjective screening is employed to identify the family of M 2 O (M = Na, K, Rb) that exhibits photoemission properties that are comparable to the current state-of-the-art photocathode materials, but with superior air stability. This family represents perhaps the first intrinsically bright, visible light photocathode materials that are resistant to reactions with oxygen, allowing for their transport and storage in dry air environments.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A hybrid point-particle force model that combines physical and data-driven approaches

Here this study improves upon the physics-based pairwise interaction extended point-particle (PIEP) model. The PIEP model leverages our physical understanding to predict fluid mediated interactions between solid particles. By considering the relative location of neighboring particles, the PIEP model is able to provide better predictions than existing drag models. While the current physical PIEP model is a powerful tool, its assumptions lead to increased error in flows with higher particle volume fractions. To reduce this error, a regression algorithm makes direct use of the results of direct numerical simulations (DNS) of an array of monodisperse solid particles subjected to uniform ambient flow at varying Reynolds numbers. The resulting statistical model and the physical PIEP model are superimposed to construct a hybrid, physics-based data-driven PIEP model. It must be noted that the performance of a pure data-driven approach without the model-form provided by the physical PIEP model is substantially inferior. The hybrid model's predictive capabilities are analyzed using additional DNS data that was not part of training the data-driven model. In every case tested, the hybrid models resulting from the regression were capable of (1) improving upon the physical PIEP model's prediction and (2) recovering underlying relevant physics from the DNS data. As the particle volume fraction increases, the physical PIEP model loses the ability to approximate the forces experienced by the particles, but the statistical model continues to produce accurate approximations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

New axion and hidden photon constraints from a solar data global fit

We present a new statistical analysis that combines helioseismology (sound speed, surface helium and convective radius) and solar neutrino observations (the {sup 8}B and {sup 7}Be fluxes) to place upper limits to the properties of non standard weakly interacting particles. Our analysis includes theoretical and observational errors, accounts for tensions between input parameters of solar models and can be easily extended to include other observational constraints. We present two applications to test the method: the well studied case of axions and axion-like particles and the more novel case of low mass hidden photons. For axions we obtain an upper limit at 3σ for the axion-photon coupling constant of g{sub aγ} < 4.1 · 10{sup −10} GeV{sup −1}. For hidden photons we obtain the most restrictive upper limit available accross a wide range of masses for the product of the kinetic mixing and mass of χ m < 1.8 ⋅ 10{sup −12} eV at 3σ. Both cases improve the previous solar constraints based on the Standard Solar Models showing the power of using a global statistical approach.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

The picasso map-making code: application to a simulation of the QUIJOTE northern sky survey

ABSTRACT Map-making is an important step for the data analysis of cosmic microwave background (CMB) experiments. It consists of converting the data, which are typically a long, complex, and noisy collection of measurements, into a map, which is an image of the observed sky. We present in this paper a new map-making code named picasso (Polarization and Intensity CArtographer for Scanned Sky Observations), which was implemented to construct intensity and polarization maps from the Multi Frequency Instrument (MFI) of the QUIJOTE (Q-U-I Joint TEnerife) CMB polarization experiment. picasso is based on the destriping algorithm, and is suited to address specific issues of ground-based microwave observations, with a technique that allows the fit of a template function in the time domain, during the map-making step. This paper describes the picasso code, validating it with simulations and assessing its performance. For this purpose, we produced realistic simulations of the QUIJOTE-MFI survey of the northern sky (approximately ∼20 000 deg2), and analysed the reconstructed maps with picasso, using real and harmonic space statistics. We show that, for this sky area, picasso is able to reconstruct, with high fidelity, the injected signal, recovering all the scales with ℓ > 10 in TT, EE, and BB. The signal error is better than 0.001 per cent at 20 < ℓ < 200. Finally, we validated some of the methods that will be applied to the real wide-survey data, like the detection of the CMB anisotropies via cross-correlation analyses. Despite that the implementation of picasso is specific for QUIJOTE-MFI data, it could be adapted to other experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Ground state energy and magnetization curve of a frustrated magnetic system from real-time evolution on a digital quantum processor

Models of interacting many-body quantum systems that may realize new exotic phases of matter, notably quantum spin liquids, are challenging to study using even state-of-the-art classical methods such as tensor network simulations. Quantum computing provides a promising route for overcoming these difficulties to find ground states, dynamics, and more. In this paper, we argue that recently developed hybrid quantum-classical algorithms based on real-time evolution are promising methods for solving a particularly important model in the search for spin liquids, the antiferromagnetic Heisenberg model on the two-dimensional kagome lattice. We show how to construct efficient quantum circuits to implement time evolution for the model and to evaluate key observables on the quantum computer, and we argue that the method has favorable scaling with increasing system size. We then restrict to a 12-spin star plaquette from the kagome lattice and a related 8-spin system, and we give an empirical demonstration on these small systems that the hybrid algorithms can efficiently find the ground state energy and the magnetization curve. For these demonstrations, we use four levels of approximation: exact state vectors, exact state vectors with statistical noise from sampling, noisy classical emulators, and (for the 8-spin system only) real quantum hardware, specifically the Quantinuum H1-1 processor; for the noisy simulations and hardware demonstration, we also employ error mitigation strategies based on the symmetries of the Hamiltonian. Our results strongly suggest that these hybrid algorithms present a promising direction for studying quantum spin liquids and more generally for resolving important unsolved problems in condensed matter theory and beyond.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Evidence for Universality in the Initial Planetesimal Mass Function

Planetesimals may form from the gravitational collapse of dense particle clumps initiated by the streaming instability. We use simulations of aerodynamically coupled gas–particle mixtures to investigate whether the properties of planetesimals formed in this way depend upon the sizes of the particles that participate in the instability. Based on three high-resolution simulations that span a range of dimensionless stopping times 6×10{sup −3}⩽τ⩽2, no statistically significant differences in the initial planetesimal mass function are found. The mass functions are fit by a power law, dN/dM{sub p}∝M{sub p}{sup −p}, with p = 1.5–1.7 and errors of Δp≈0.1. Comparing the particle density fields prior to collapse, we find that the high-wavenumber power spectra are similarly indistinguishable, though the large-scale geometry of structures induced via the streaming instability is significantly different between all three cases. We interpret the results as evidence for a near-universal slope to the mass function, arising from the small-scale structure of streaming-induced turbulence.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Data Collection and Analysis Challenges and Mitigation Strategies for Quantitative Human Factors Research Studies in Nuclear Power Plant Modernization

The United States (U.S.) Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) program Plant Modernization Pathway is conducting targeted research and development (R&D) to address aging and reliability concerns with the legacy instrumentation and control and related information systems of the U.S. LWR fleet. In this effort, the application of human factors engineering (HFE) provides an important role in ensuring new digital plant technologies enable broad innovation and business improvement with continued operational safety. Evaluation is a key activity in HFE, which often occurs iteratively through the system design lifecycle. While qualitative methods are important in collecting information of how users perform tasks through observations, quantitative methods are equally important in assessing system design based on performance. In collecting and analyzing this quantitative data, there are notable challenges in the nuclear HFE domain that may threaten the validity and reliability of the inferences made in these studies. Notable challenges include small sample size and limited resources, large error variance and small effect size, an “adding test features to losing degrees of freedom” dilemma, non-normal distribution, and heterogeneity of variance. The results in control room usability studies are often statistically non-significant, which makes it hard to interpret. This work discusses these challenges across different scientific viewpoints and provides real-world examples of these challenges in practice. Collectively, the objective of this work is to position these challenges to the larger data science community as a means of identifying future opportunities to address these issues.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Quantitative assessment of fitting errors associated with streak camera noise in Thomson scattering data analysis

Thomson scattering measurements in high energy density experiments are often recorded using optical streak cameras. In the low-signal regime, noise introduced by the streak camera can become an important and sometimes the dominant source of measurement uncertainty. In this paper, we present a formal method of accounting for the presence of streak camera noise in our measurements. We present a phenomenological description of the noise generation mechanisms and present a statistical model that may be used to construct the covariance matrix associated with a given measurement. This model is benchmarked against simulations of streak camera images. We demonstrate how this covariance may then be used to weight fitting of the data and provide quantitative assessments of the uncertainty in the fitting parameters determined by the best fit to the data and build confidence in the ability to make statistically significant measurements in the low-signal regime, where spatial correlations in the noise become apparent. These methods will have general applicability to other measurements made using optical streak cameras.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Evaluation of reconstruction errors and identification of artefacts for JET gamma and neutron tomography

The Joint European Torus (JET) neutron profile monitor ensures 2D coverage of the gamma and neutron emissive region that enables tomographic reconstruction. Due to the availability of only two projection angles and to the coarse sampling, tomographic inversion is a limited data set problem. Several techniques have been developed for tomographic reconstruction of the 2-D gamma and neutron emissivity on JET, but the problem of evaluating the errors associated with the reconstructed emissivity profile is still open. The reconstruction technique based on the maximum likelihood principle, that proved already to be a powerful tool for JET tomography, has been used to develop a method for the numerical evaluation of the statistical properties of the uncertainties in gamma and neutron emissivity reconstructions. The image covariance calculation takes into account the additional techniques introduced in the reconstruction process for tackling with the limited data set (projection resampling, smoothness regularization depending on magnetic field). The method has been validated by numerically simulations and applied to JET data. Different sources of artefacts that may significantly influence the quality of reconstructions and the accuracy of variance calculation have been identified.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗