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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Transport error estimation using residual Monte Carlo

The residual Monte Carlo (RMC) method is also known in the literature as sequential Monte Carlo and reduced-source Monte Carlo. Given a Monte Carlo method for solving a linear equation and an approximate solution to that system, the residual method enables use of essentially the same Monte Carlo algorithm to directly compute the additive error or “defect” associated with the approximate solution. As the size of the defect decreases relative to the size of the solution, the residual Monte Carlo method becomes increasingly efficient relative to the standard Monte Carlo (SMC) method. Here we present a new RMC algorithm for evaluating the space-angle error in S n radiation transport solutions, and provide computational examples demonstrating that it can be far more efficient than SMC for this purpose. Herein we also describe a particular pitfall that must be avoided if RMC is to be efficient, and explain why the performance of RMC can significantly differ between different transport problems and different quantities of interest for the same problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A variance deconvolution estimator for efficient uncertainty quantification in Monte Carlo radiation transport applications

Monte Carlo simulations are at the heart of many high-fidelity simulations and analyses for radiation transport systems. As is the case with any complex computational model, it is important to propagate sources of input uncertainty and characterize how they affect model output. Unfortunately, uncertainty quantification (UQ) is made difficult by the stochastic variability that Monte Carlo transport solvers introduce. The standard method to avoid corrupting the UQ statistics with the transport solver noise is to increase the number of particle histories, resulting in very high computational costs. In this contribution, we propose and analyze a sampling estimator based on the law of total variance to compute UQ variance even in the presence of residual noise from Monte Carlo transport calculations. Here, we rigorously derive the statistical properties of the new variance estimator, compare its performance to that of the standard method, and demonstrate its use on neutral particle transport model problems involving both attenuation and scattering physics. We illustrate, both analytically and numerically, the estimator’s statistical performance as a function of available computational budget and the distribution of that budget between UQ samples and particle histories. We show analytically and corroborate numerically that the new estimator is unbiased, unlike the standard approach, and is more accurate and precise than the standard estimator for the same computational budget.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Monte Carlo Simulation with CAD Interface for Calculation of 3D Maps of Residual Dose (CRADA)

Objective: To develop an easy-to-use software application to predict and mitigate radiation effects in research environment, space instruments, nuclear plants and medical facilities and help nonproliferation and national security efforts. Tech-X will develop standalone software libraries and command-line tools for ( 1) translating CAD into tessellated surfaces and tetrahedral meshes in GDML (for Geant4 and MARS 15), ROOT (for MARS 15) and HDF5 (for compact representation and for the visualization) formats, (2) healing CAD geometries to make them suitable for Monte Carlo simulations; (3) creating uniform and variable Cartesian and cylindrical meshes for detailed scoring; and ( 4) efficient Monte Carlo navigation in CAD geometries. JLAB will finish automation of simulations of residual dose in CAD geometries and integrate Tech-X software into Geant4 and MARS15. Finally, Tech-X will develop a Graphical User Interface to set up and heal CAD geometries, create input files, run and visualize simulations for residual dose. This application will run on local desktops, local and remote clusters and supercomputers and will be made available through public clouds, such as Amazon Web Services.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Upsampling Monte Carlo reactor simulation tallies in depleted LWR assemblies fueled with LEU and HALEU using a convolutional neural network

Simulating nuclear reactor cores at the highest achievable spatial and energy resolution is critical in modeling these systems accurately. Increasing the resolution, however, can dramatically increase the memory and central processing unit time required to run simulations. A convolutional neural network was shown previously to accurately upsample tally results of simulated light water reactor assemblies fueled with fresh, low enriched uranium. Here, we show that a convolutional neural network can be used to upsample tally results in assemblies containing fresh and depleted fuel enriched from 1.6 to 19.9 atom percent. The network was trained using neutron flux tallies from simulations of light water reactor assemblies with a range of fuel and coolant temperatures and a diverse selection of geometries. Accurate predictions of flux tallies are possible even on test assemblies with geometries and burnup levels well outside the range of those present in the training and validation data. The network improves the data density by a factor of 8 over a broad range of light water reactor assemblies while incurring insignificant additional computational cost to a Monte Carlo simulation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

An efficient method to propagate model uncertainty when inverting seismic data for time domain seismic moment tensors

SUMMARY We present a computationally efficient method to approximately propagate uncertainty when linearly inverting seismic data for point source, time variable moment tensor components. The method is based on the assumption that the data residual, given by the difference between the observed seismic data and the data predicated by a linear inversion, contains the effects of both data and model uncertainty. Our method uses a distribution of data residuals, added directly to the data, in a pseudo-Monte Carlo scheme. Using the assumption that the data residual is a stochastic process, we use the well-known Karhunen–Loève (KL) theorem to construct a distribution of data residuals, where the required basis functions are constructed using Fourier series. The Fourier series are scaled by a product of a random variable and the real-valued spectral amplitudes of the original data residual’s spectrum. Thus, the Fourier series and spectral amplitudes are eigenfunction-eigenvalue pairs used in the KL-based construction of data residual distribution. Using tests with synthetic data, we show that our method compares closely with a Finite Difference Monte Carlo (FDMC) method that we presented previously. More importantly, the method presented here is computationally several orders of magnitude faster than our previous FDMC method, and requires no a priori assumptions of model and/or data uncertainty.

Poppeliers, Christian (ORCID:0000000159526849)↗
DOE OSTI2024

Upsampling Monte Carlo Reactor Simulation Tallies in Depleted Sodium-Cooled Fast Reactor Assemblies Using a Convolutional Neural Network

The computational demand of neutron Monte Carlo transport simulations can increase rapidly with the spatial and energy resolution of tallied physical quantities. Convolutional neural networks have been used to increase the resolution of Monte Carlo simulations of light water reactor assemblies while preserving accuracy with negligible additional computational cost. Here, we show that a convolutional neural network can also be used to upsample tally results from Monte Carlo simulations of sodium-cooled fast reactor assemblies, thereby extending the applicability beyond thermal systems. The convolutional neural network model is trained using neutron flux tallies from 300 procedurally generated nuclear reactor assemblies simulated using OpenMC. Validation and test datasets included 16 simulations of procedurally generated assemblies, and a realistic simulation of a European sodium-cooled fast reactor assembly was included in the test dataset. We show the residuals between the high-resolution flux tallies predicted by the neural network and high-resolution Monte Carlo tallies on relative and absolute bases. The network can upsample tallies from simulations of fast reactor assemblies with diverse and heterogeneous materials and geometries by a factor of two in each spatial and energy dimension. The network’s predictions are within the statistical uncertainty of the Monte Carlo tallies in almost all cases. This includes test assemblies for which burnup values and geometric parameters were well outside the ranges of those in assemblies used to train the network.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Calibration and Performance of the ICARUS Detector at Fermilab

ICARUS is the largest Liquid Argon Time Projection Chamber (LArTPC) in operation and serves as the Far Detector of the Short Baseline Neutrino (SBN) program at Fermilab. Precise detector calibration is essential for reliable energy reconstruction and for maximizing the physics reach of the experiment. In this talk, I will describe the energy and timing calibration procedures developed at ICARUS. Thanks to the abundant flux of cosmic ray muons at the surface, the TPC response to ionization charge has been equalized across the detector, removing non-uniformities and in-transparency effects. A novel data-driven procedure has been used to tune the simulation of ionization signals and electronics noise yielding close agreement between Monte Carlo and data with minimal residual bias in reconstructed charge. In addition, the light detection system has been calibrated to sub-nanosecond timing resolution. This precision enables efficient cosmic background rejection and accurate synchronization of neutrino interactions with the time structure of both the Booster Neutrino Beam (BNB) and Neutrinos at the Main Injector (NuMI) beam. Together, these efforts demonstrate the robust performance of the detector and provide critical experience for future large LArTPCs, such as DUNE.

Vicenzi, Matteo [Brookhaven]↗
DOE OSTI2022

Mirror nucleon removal reactions in p-shell nuclei

Nucleon removal reactions have been shown to be an effective tool for studying the single particle structure of nuclei. This work continues efforts to experimentally probe and benchmark the reaction and structure models used to calculate the removal reaction cross sections when using microscopic nuclear structure inputs. Here, three different single nucleon removal reactions were performed, from p -shell nuclei with masses A = 7, 9, and 10. The residual nuclei from the reactions were detected in coincidence with γ rays to determine partial cross sections to individual final states. The eikonal direct-reaction model is combined with overlap functions and residual nucleus densities from microscopic, variational Monte Carlo calculations to provide consistent nuclear structure input to the partial cross section calculations. Comparisons of measured and calculated cross sections, including for mirror reactions, are presented. The analysis of the partial cross sections leading to the ground states shows a similar behavior to the one observed from analyses of inclusive cross sections using shell model nuclear structure input: the theoretical description of the removal process is in better agreement with the data when removing weakly bound nucleons, than when removing well-bound ones. The two mirror reaction pairs presented here show consistent results between the respective members of the pairs. The results obtained for the population of the excited states, however, show a systematically different trend that appears connected to the structure part of the calculation. Additional cases are needed to better understand the respective roles of structure and dynamical effects in the deviations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Dynamic life-cycle carbon analysis for fast pyrolysis biofuel produced from pine residues: implications of carbon temporal effects

Abstract Background Woody biomass has been considered as a promising feedstock for biofuel production via thermochemical conversion technologies such as fast pyrolysis. Extensive Life Cycle Assessment studies have been completed to evaluate the carbon intensity of woody biomass-derived biofuels via fast pyrolysis. However, most studies assumed that woody biomass such as forest residues is a carbon–neutral feedstock like annual crops, despite a distinctive timeframe it takes to grow woody biomass. Besides, few studies have investigated the impacts of forest dynamics and the temporal effects of carbon on the overall carbon intensity of woody-derived biofuels. This study addressed such gaps by developing a life-cycle carbon analysis framework integrating dynamic modeling for forest and biorefinery systems with a time-based discounted Global Warming Potential (GWP) method developed in this work. The framework analyzed dynamic carbon and energy flows of a supply chain for biofuel production from pine residues via fast pyrolysis. Results The mean carbon intensity of biofuel given by Monte Carlo simulation across three pine growth cases ranges from 40.8–41.2 g CO 2 e MJ −1 (static method) to 51.0–65.2 g CO 2 e MJ −1 (using the time-based discounted GWP method) when combusting biochar for energy recovery. If biochar is utilized as soil amendment, the carbon intensity reduces to 19.0–19.7 g CO 2 e MJ −1 (static method) and 29.6–43.4 g CO 2 e MJ −1 in the time-based method. Forest growth and yields (controlled by forest management strategies) show more significant impacts on biofuel carbon intensity when the temporal effect of carbon is taken into consideration. Variation in forest operations and management (e.g., energy consumption of thinning and harvesting), on the other hand, has little impact on the biofuel carbon intensity. Conclusions The carbon temporal effect, particularly the time lag of carbon sequestration during pine growth, has direct impacts on the carbon intensity of biofuels produced from pine residues from a stand-level pine growth and management point of view. The carbon implications are also significantly impacted by the assumptions of biochar end-of-life cases and forest management strategies.

09 BIOMASS FUELS↗
DOE OSTI2025

Calibration and simulation of ionization signal and electronics noise in the ICARUS liquid argon time projection chamber

The ICARUS liquid argon time projection chamber (LArTPC) neutrino detector has been taking physics data since 2022 as part of the Short-Baseline Neutrino (SBN) Program. This paper details the equalization of the response to charge in the ICARUS time projection chamber (TPC), as well as data-driven tuning of the simulation of ionization charge signals and electronics noise. The equalization procedure removes non-uniformities in the ICARUS TPC response to charge in space and time. This work leverages the copious number of cosmic ray muons available to ICARUS at the surface. The ionization signal shape simulation applies a novel procedure that tunes the simulation to match what is measured in data. The end result of the equalization procedure and simulation tuning allows for a comparison of charge measurements in ICARUS between Monte Carlo simulation and data, showing good performance with minimal residual bias between the two.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Effects of growth rate and dynamic substrate tilt on properties of Au-Ta alloy films deposited by high-power impulse magnetron sputtering

Gold-tantalum (Au—Ta) alloys are promising for next-generation hohlraums for magnetically-assisted indirect-drive inertial confinement fusion. Hohlraum fabrication involves sputter deposition of ultrathick coatings on sphero-cylindrical substrates. The control of physical properties of such coatings remains a challenge. Here, in this work, we systematically study effects of the growth rate and dynamic substrate tilt on properties of AuTa 4 films deposited onto rotating planar substrates mounted at different tilt angles to mimic different regions of the sphero-cylindrical surface of a hohlraum. We use high-power impulse magnetron sputtering (HiPIMS) in the constant charge per pulse mode with a pulse duration of 100 μs, a charge per pulse of 190 μC, a peak target current of about 3 A, and the pulse frequency varied in the range of 400–1400 Hz. The Langmuir probe, mass-resolved ion energy spectrometry, and optical emission spectroscopy are used to monitor plasma discharge characteristics in order to isolate and study effects of the growth rate. The deposition rate and the ballistics and energetics of depositing species are estimated by Monte Carlo simulations. Results show that the film microstructure, crystallographic phase, residual stress, and electrical resistivity strongly depend on both the deposition rate and substrate tilt, highlighting their critical role in tailoring properties of Au—Ta films during hohlraum fabrication.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Combinatorial sputter deposition of ultrathick Au-Bi alloy films

We report gold-bismuth alloys are of interest as catalysts and catalytic sensing systems, electrochemical sensors, superconductors, and hohlraums for magnetically assisted inertial confinement fusion implosions. Radiation-hydrodynamics simulations with the Lasnex code of laser-driven hohlraums predict higher x-ray drive from Au-Bi alloys compared with cases of Au-Ta or pure Au and Bi hohlraums. Here, we use direct current magnetron sputtering in Ar gas, with co-sputtering from two elemental targets, to deposit Au-Bi alloys with Bi content of 9–77 at.% and thicknesses up to ~20 µm. Films are characterized by a combination of x-ray diffraction, Rutherford backscattering, scanning electron microscopy, substrate-curvature-based residual stress, and electronic transport measurements. Experiments are complemented by Monte Carlo simulations of ballistic sputtering and gas phase transport of depositing species and Ar gas atoms. Results show that all films are polycrystalline, with three distinct compositional regimes dominated by Au, Au 2 Bi, and Bi crystallographic phases. A metallic behavior of the temperature dependence of electrical resistivity is observed for all the films. Films with Bi content above ~30 at.% exhibit porosity, which is tolerable to hohlraum x-ray drive based on Lasnex simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Thermal Compton Scattering of Electron Beams on Blackbody Photons: A Monte Carlo Event Generator for Multi-Turn Tracking at the Electron-Ion Collider

Compton scattering of ultra-relativistic electrons on thermal (blackbody) photons is typically a subdominant process in electron storage rings, but at sufficiently high electron energy and low residual gas pressure it can become competitive with beam-gas scattering and contribute to dis tributed losses and backgrounds. We present a self-contained Monte Carlo event generator for thermal Compton scattering designed for integration into multi-turn tracking workflows. The im plementation follows H. Burkhardt’s proposal method: trial scattering angles are sampled from the Thomson differential cross section and accepted/rejected using the Klein-Nishina to Thomson ratio, yielding the correct Compton spectrum while retaining simple absolute-rate normalization. Ther mal photon energies are sampled from the blackbody photon-number spectrum via an exact mixture representation.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Simulation of the radiological impact during selected space travel scenarios using the Monte Carlo code FLUKA

Radiation is one of the major challenges of space exploration and can negatively impact both biological and electronic systems, particularly in the case of long-term journeys or if the spaceship features inadequate shielding. Here, in this work, the cumulative dose levels from prompt radiation in the spacecraft are quantified alongside the residual dose contributions arising from activation of vessel components. The radiological impact was assessed for various space exploration scenarios, considering the same spaceship model featuring three shielding design variants. In each scenario, the radiation environment was generated with the Monte Carlo particle transport and interaction code FLUKA. These results can be used to quantify the contribution of prompt and residual dose in spacefaring ventures and help determine optimal radiation shielding needed to mitigate the overall radiological impact on both astronauts and equipment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Production and discovery of neutron-rich isotopes by fragmentation of 198 Pt

Production cross sections were measured for fragments produced by an 85 MeV/u 198 Pt beam incident on a beryllium target. Event-by-event particle identification of A, Z, and q for the reaction products was performed by employing energy loss, time-of-flight, magnetic rigidity, and total kinetic energy measurements. Over 70 nuclei in the Hf-Pt region were identified, including three isotopes first observed in this work: 191,192 Hf and 189 Lu. Due to the existence of multiple charge states between H-like and C-like ions, a new analysis method was introduced, incorporating Monte Carlo calculations of charge state fractions for a given charge state of the projectile residue just after the reaction. For the first time, charge-state probability distribution functions after the reaction have been deduced from experimental data. Furthermore, this study provides insight into how to produce key nuclides near N = 126 and the ability of a fragmentation residue to retain electrons from the primary beam.

190 ≤ A ≤ 219↗
DOE OSTI2025

Computational screening of fly ash zeolite sorbents for boric acid removal

In the United States, many impoundments at coal-fired power plants contain elevated contaminants like arsenic, boron, barium, and selenium. Zeolites synthesized from fly ash show promise as sorbents for these contaminants. However, optimizing sorption capacity is challenging due to numerous possible topologies, silicon to aluminum (Si/Al) ratios, and cation types. In this study, molecular simulations are used to design cationic zeolites for boric acid adsorption. Force field models based on quantum mechanical calculations (PBE + D2) for Na-, Ca-, Mn-, and Fe-exchanged chabazite and LTA are presented. The new D2FF force fields reproduce DFT energies with about half the error of UFF. Zeolite performance depends on Si/Al ratio and cation type, with low Si/Al ratio chabazite (CHA) and phillipsite (PHI) zeolite frameworks exchanged with Ca 2+ or Na + /Ca 2+ mixtures showing the highest adsorption. In conclusion, these findings suggest tailored fly ash-derived zeolites could provide effective boron removal from leachate ponds.

CCR impoundment↗
DOE OSTI2021

Gold-tantalum alloy films deposited by high-density-plasma magnetron sputtering

Gold-tantalum alloy films are of interest for biomedical and magnetically-assisted inertial confinement fusion applications. Here, we systematically study the effects of substrate tilt (0°–80°) and negative substrate bias (0–100 V) on properties of ≲3-μm-thick films deposited by high-power impulse magnetron sputtering (HiPIMS) from a Au–Ta alloy target (with 80 at. % of Ta). Results reveal that, for all the substrate bias values studied, an increase in substrate tilt leads to a monotonic decrease in film thickness, density, residual compressive stress, and electrical conductivity. Larger substrate bias favors the formation of a body-centered cubic phase, with films exhibiting lower column tilt and higher density, electrical conductivity, and residual compressive stress. Furthermore, these changes are attributed to metal atom ionization effects, based on the lack of correlation with distributions of landing energies and incident angles of depositing species as calculated by Monte Carlo simulations of ballistic collisions and gas phase atomic transport. By varying substrate tilt and bias in HiPIMS deposition, properties of Au–Ta alloy films can be controlled in a very wide range, including residual stress from –2 to +0.5 GPa, density from 12 to 17 g/cm 3 , and the electrical resistivity from 50 to 4500 μΩ cm, enabling optimum deposition conditions to be selected for specific applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Measuring the neutrino-oxygen neutral current quasielastic cross section using the accelerator neutrino neutron interaction experiment

The Accelerator Neutrino Neutron Interaction Experiment (ANNIE) is a 26-ton gadolinium-doped water Cherenkov detector located on-axis to Fermilab’s Booster Neutrino Beam (BNB). ANNIE is uniquely positioned to perform high-statistics measurements of neutrino-nucleus interactions in water, benefiting from a large neutrino flux due to a short (100-meter) baseline. A central focus of ANNIE’s physics program is the measurement of both charged current (CC) and neutral current (NC) cross sections on water, including neutral current quasielastic (NCQE) and CC-inclusive channels. The NCQE measurement is particularly critical for constraining uncertainties in rare-event searches such as the Diffuse Supernova Neutrino Background (DSNB), where atmospheric $\nu$NCQE interactions constitute a significant and poorly constrained background. This dissertation presents a measurement of the flux-averaged neutrino-oxygen neutral current quasielastic ($\nu$NCQE) cross section using $2.573 \times 10^{20}$~POT of BNB exposure from the 2022 and 2023 beam years. The $\nu$NCQE interaction is identified through the primary $\gamma$-rays produced by nuclear de-excitation of the residual $^{15}$N$^*$ or $^{15}$O$^*$ nucleus following nucleon knockout from $^{16}$O. A dedicated Monte Carlo (MC) re-tuning campaign was conducted using an americium-beryllium (AmBe) calibration source, Michel electrons from stopped muons, and throughgoing dirt muons originating upstream of the detector. This multi-sample approach provided a wide-ranging $\mathcal{O}(\text{MeV})$--$\mathcal{O}(\text{GeV})$ dataset for tuning the simulated detector response, which was subsequently validated against AmBe neutron and Michel electron data for use in the $\nu$NCQE analysis. A dedicated laser calibration campaign was carried out to reduce timing uncertainties across the PMT system, enabling reconstruction of the BNB bunch substructure with sufficient resolution to serve as a background rejection tool. By selecting events in-time with individual neutrino bunches, beam-correlated $\nu$NCQE events are separated from diffuse and accelerator-induced backgrounds, notably skyshine neutrons and externally-originating events, that would otherwise dominate traditional charge-based selections within a small-scale, surface-level, short-baseline detector. A data-driven estimation of the skyshine neutron and external background rates was performed and incorporated into the systematic uncertainty budget. The flux-averaged $\nu$NCQE cross section on oxygen is measured to be $1.57 \pm 0.06\,(\text{stat.})$ $^{+0.91}_{-0.67}\,(\text{syst.})$ $\times 10^{-38}\ \text{cm}^{2}$. A full systematic budget is constructed by propagating uncertainties in the secondary hadronic interaction modeling, background cross section normalizations, detector response, neutrino flux, and the primary $\gamma$-ray emission probabilities from oxygen nuclear de-excitation. An idealized de-excitation model, constructed from existing measurements in the literature is developed to benchmark the predictions of the \textsc{GENIE} event generator. A comparison reveals that \textsc{GENIE} systematically overpredicts the primary $\gamma$-ray emission probability from oxygen de-excitation by a factor of $1.49\times$ for $E_\gamma > 6$~MeV and $3.07\times$ in the $3$--$6$~MeV band. This comparison motivates the dominant systematic uncertainty in this analysis, where a conservative uncertainty of $^{+39.9\%}_{-0\%}$ on the primary $\gamma$-ray signal prediction is assigned. The ANNIE result is consistent with and complementary to existing flux-averaged $\nu$NCQE cross section measurements from T2K and Super-Kamiokande, providing an independent measurement with a different detector, neutrino beam, and analysis methodology. Looking ahead, an upgrade to the ANNIE DAQ infrastructure enabling continuous extended readout will allow a complementary $\nu$NCQE neutron multiplicity measurement, directly relevant to constraining the NCQE background in DSNB searches, competitive with the recent T2K measurement at SK-Gd. The planned Super-SANDI upgrade, deploying a large Water-based Liquid Scintillator (WbLS) volume, will further extend ANNIE's reach to hadronic final states and exclusive NC channels, and enable joint measurements with liquid argon detectors sharing the BNB beamline ahead of DUNE and Hyper-Kamiokande.

Doran, Steven [Iowa State U.]↗