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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Forecasting constraints on the mean free path of ionizing photons at z ≥ 5.4 from the Lyman-α forest flux autocorrelation function

ABSTRACT Fluctuations in Lyman-α (Ly α) forest transmission towards high-z quasars are partially sourced from spatial fluctuations in the ultraviolet background, the level of which are set by the mean free path of ionizing photons (λmfp). The autocorrelation function of Ly α forest flux characterizes the strength and scale of transmission fluctuations and, as we show, is thus sensitive to λmfp. Recent measurements at z ∼ 6 suggest a rapid evolution of λmfp at z > 5.0 which would leave a signature in the evolution of the autocorrelation function. For this forecast, we model mock Ly α forest data with properties similar to the XQR-30 extended data set at 5.4 ≤ z ≤ 6.0. At each z, we investigate 100 mock data sets and an ideal case where mock data matches model values of the autocorrelation function. For ideal data with λmfp = 9.0 cMpc at z = 6.0, we recover $\lambda _{\text{mfp}}=12^{+6}_{-3}$ cMpc. This precision is comparable to direct measurements of λmfp from the stacking of quasar spectra beyond the Lyman limit. Hypothetical high-resolution data leads to a $\sim 40~{{\ \rm per\ cent}}$ reduction in the error bars over all z. The distribution of mock values of the autocorrelation function in this work is highly non-Gaussian for high-z, which should caution work with other statistics of the high-z Ly α forest against making this assumption. We use a rigorous statistical method to pass an inference test, however future work on non-Gaussian methods will enable higher precision measurements.

Astronomy & Astrophysics↗
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 OSTI2010

Wind Energy Management System Integration Project Incorporating Wind Generation and Load Forecast Uncertainties into Power Grid Operations

The power system balancing process, which includes the scheduling, real time dispatch (load following) and regulation processes, is traditionally based on deterministic models. Since the conventional generation needs time to be committed and dispatched to a desired megawatt level, the scheduling and load following processes use load and wind power production forecasts to achieve future balance between the conventional generation and energy storage on the one side, and system load, intermittent resources (such as wind and solar generation) and scheduled interchange on the other side. Although in real life the forecasting procedures imply some uncertainty around the load and wind forecasts (caused by forecast errors), only their mean values are actually used in the generation dispatch and commitment procedures. Since the actual load and intermittent generation can deviate from their forecasts, it becomes increasingly unclear (especially, with the increasing penetration of renewable resources) whether the system would be actually able to meet the conventional generation requirements within the look-ahead horizon, what the additional balancing efforts would be needed as we get closer to the real time, and what additional costs would be incurred by those needs. In order to improve the system control performance characteristics, maintain system reliability, and minimize expenses related to the system balancing functions, it becomes necessary to incorporate the predicted uncertainty ranges into the scheduling, load following, and, in some extent, into the regulation processes. It is also important to address the uncertainty problem comprehensively, by including all sources of uncertainty (load, intermittent generation, generators’ forced outages, etc.) into consideration. All aspects of uncertainty such as the imbalance size (which is the same as capacity needed to mitigate the imbalance) and generation ramping requirement must be taken into account. The latter unique features make this work a significant step forward toward the objective of incorporating of wind, solar, load, and other uncertainties into power system operations. In this report, a new methodology to predict the uncertainty ranges for the required balancing capacity, ramping capability and ramp duration is presented. Uncertainties created by system load forecast errors, wind and solar forecast errors, generation forced outages are taken into account. The uncertainty ranges are evaluated for different confidence levels of having the actual generation requirements within the corresponding limits. The methodology helps to identify system balancing reserve requirement based on a desired system performance levels, identify system “breaking points”, where the generation system becomes unable to follow the generation requirement curve with the user-specified probability level, and determine the time remaining to these potential events. The approach includes three stages: statistical and actual data acquisition, statistical analysis of retrospective information, and prediction of future grid balancing requirements for specified time horizons and confidence intervals. Assessment of the capacity and ramping requirements is performed using a specially developed probabilistic algorithm based on a histogram analysis incorporating all sources of uncertainty and parameters of a continuous (wind forecast and load forecast errors) and discrete (forced generator outages and failures to start up) nature. Preliminary simulations using California Independent System Operator (California ISO) real life data have shown the effectiveness of the proposed approach. A tool developed based on the new methodology described in this report will be integrated with the California ISO systems. Contractual work is currently in place to integrate the tool with the AREVA EMS system.

17 WIND ENERGY↗
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 OSTI2011

FROM GALAXY CLUSTERS TO ULTRA-FAINT DWARF SPHEROIDALS: A FUNDAMENTAL CURVE CONNECTING DISPERSION-SUPPORTED GALAXIES TO THEIR DARK MATTER HALOS

We examine scaling relations of dispersion-supported galaxies over more than eight orders of magnitude in luminosity by transforming standard fundamental plane parameters into a space of mass, radius, and luminosity. The radius variable r{sub 1/2} is the deprojected (three-dimensional) half-light radius, the mass variable M{sub 1/2} is the total gravitating mass within this radius, and L{sub 1/2} is half the luminosity. We find that from ultra-faint dwarf spheroidals to giant cluster spheroids, dispersion-supported galaxies scatter about a one-dimensional 'fundamental curve' through this MRL space. The mass-radius-luminosity relation transitions from M{sub 1/2} {approx} r{sup 1.44}{sub 1/2} {approx} L{sup 0.30}{sub 1/2} for the faintest dwarf spheroidal galaxies to M{sub 1/2} {approx} r{sup 1.42}{sub 1/2} {approx} L{sup 3.2}{sub 1/2} for the most luminous galaxy cluster spheroids. The weakness of the M{sub 1/2} - L{sub 1/2} slope on the faint end may imply that potential well depth limits galaxy formation in small galaxies, while the stronger dependence on L{sub 1/2} on the bright end suggests that baryonic physics limits galaxy formation in massive galaxies. The mass-radius projection of this curve can be compared to median dark matter halo mass profiles of {Lambda}CDM halos in order to construct a virial mass-luminosity relationship (M{sub vir}-L) for galaxies that spans seven orders of magnitude in M{sub vir}. Independent of any global abundance or clustering information, we find that (spheroidal) galaxy formation needs to be most efficient in halos of M{sub vir} {approx} 10{sup 12} M{sub sun} and to become inefficient above and below this scale. Moreover, this profile matching technique for deriving the M{sub vir}-L is most accurate at the high- and low-luminosity extremes (where dark matter fractions are highest) and is therefore quite complementary to statistical approaches that rely on having a well-sampled luminosity function. We also consider the significance and utility of the scatter about this relation, and find that in the dSph regime observational errors are almost at the point where we can explore the intrinsic scatter in the luminosity-virial mass relation. Finally, we note that purely stellar systems such as globular clusters and ultra-compact dwarfs do not follow the fundamental curve relation. This allows them to be easily distinguished from dark-matter-dominated dSph galaxies in MRL space.

79 ASTRONOMY AND ASTROPHYSICS↗
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↗