Design of a Critical Experiment to Validate Yttrium Hydride at Varying Temperatures [Slides]
Abstract not provided.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
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EMPIRE Simulations of the July 2020 photoelectron driven cavity B-Dot experiments at the National Ignition Facility
Simulations of several of the end-irradiated cylindrical photoelectron driven cavity experiments (also known as B-Dot cavities) that were fielded during the July 1 through 2, 2020 shot series at the National Ignition Facility are presented in this report with comparisons to experimental measurements. All cavity B-Dots fielded on the second, third, fourth, fifth and seventh shots were simulated using coupled Integrated Tiger Series (ITS) Monte Carlo transport codes and the Electromagnetic Plasmas in Realistic Environments (EMPIRE) electromagnetic particle-in-cell code.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
The Los Alamos ARCHIMEDES Project: Application-specific experiments for nuclear data and analytical methods validation [Slides]
ARCHIMEDES is a process in which experiment optimization is performed utilizing sensitivities from MCNP and Whisper. A Gaussian process (GP) optimization is used to guide criticality experiment design. An example of this process is shown for LANL PF-4 plutonium casting.
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Particle Swarm Optimization Algorithm for Critical Experiment Design
Nuclear criticality experiments are used to validate nuclear cross section data used by simulation software. This is typically achieved by designing a critical system with a high sensitivity to a certain material’s cross section. Once the experiment has been carried out, a high fidelity model of the system is developed into a benchmark. When this benchmark model is simulated by a transport code, some of the difference between the experimental and computational effective neutron multiplication factor can be attributed to inaccurate nuclear data. Nuclear data evaluators then can make adjustments accordingly to improve cross section data.
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Hybrid Particle Swarm-Interpolation Algorithm for Improved Critical Experiment Design
The typical goal of designing a critical experiment is twofold: a system that is both critical and optimized for some other value. This value could be an energy-integrated sensitivity, percent fissions in a certain energy range, or some other value that can be calculated by a transport code. By simulating different combinations of reflector, moderator, and fuel thicknesses a designer can identify such a desirable configuration. The domain of all possible combinations of these thicknesses is referred to as the experiment search space. As more dimensions are added, the search space increases in size exponentially. For a three-dimensional case, which includes three thickness values between zero and ten centimeters to the nearest tenth of a millimeter, a total of 1,000 3 , configurations exists. Rather than check each configuration individually, which would be extremely computationally expensive, it has been shown to be more efficient to use a conventional particle swarm optimization (PSO) algorithm to identify critical and optimal configurations. This work presents the theory and implementation of a novel hybrid PSO interpolation algorithm to perform these optimizations faster than a conventional PSO algorithm. To demonstrate this, an example optimization will be carried out by the conventional and hybrid PSO algorithms and their performances will be compared.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Why Lady Godiva Should be Replaced as the Default Validation Experiment for U-235 Nuclear Data
For the past seven decades the Lady Godiva benchmark (HEU-MET-FAST-001) has been the primary experiment used for 235 U nuclear data validation. The papers associated with large nuclear data library releases such as ENDF/B-VII.1 and ENDF/B-VIII.0 refer to it frequently. The reasons why HEU-MET-FAST-001 has been used as the primary validation experiment for 235 U nuclear data validation will be discussed in the following section. However, as discussed among the benchmark community, the standards associated with International Criticality Safety Benchmark Evaluation Project (ICSBEP) evaluations have changed throughout time; this is subject of the OECD/NEA WPEC (Working Party on Nuclear Criticality Safety) Subgroup 8. HEU-MET-FAST-001 is an older benchmark (issued during the inaugural year of ICSBEP in 1996 with only minor revisions occurring since then) and (along with many of the other benchmarks from this era) does not meet the standards for a modern benchmark. This work explores why HEU-MET-FAST-001 is useful for 235 U nuclear data validation and discusses other alternative validation experiments.
07 ISOTOPE AND RADIATION SOURCES↗
Neutron Leakage Spectra Sensitivities for ICSBEP Benchmarks
Neutron leakage spectra have been measured, simulated, and investigated by many groups. These spectra have many uses, including determining shielding requirements and calculating dose for radiation protection purposes, validating nuclear data, and determining material composition. It has even been proposed to use measurements of neutron leakage spectra to determine the soil composition of Mars. As part of the Los Alamos National Laboratory (LANL) Experiments Underpinned by Computational Learning for Improvements in nuclear Data (EUCLID) Laboratory Directed Research Development (LDRD) project, the authors are working on developing methods to calculate sensitivities to neutron leakage spectra. This may allow nuclear data evaluators to better use neutron leakage spectra data to constrain or adjust nuclear data. This may also be particularly useful as many neutron leakage spectra measurements do not require fissile material and can be performed with well characterized neutron sources. Neutron leakage spectra measurements are usually performed by placing a detector at the outside of a nuclear system. This may be a reactor, a neutron generator, or a neutron source. Certain detection systems can use pulse height data to infer neutron energies, other detector systems rely on other ways of determining neutron energy (for example, a Bonner sphere with multiple moderator thicknesses can be used to measure neutron spectrum). These measurements typically rely on some unfolding of the measured results. For pulsed systems like the "Livermore Pulsed Spheres," time-of-flight information can also help to constrain the neutron energy spectra data.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Verifying MCNP Models of the TEX High 240 Plutonium Benchmark
Computational modeling programs are invaluable tools that allow us to understand systems, safely develop new processes, and make reliable predictions about future designs. However, the effectiveness of these codes is limited by the degree to which their parameters match the real world. In the field of nuclear engineering, cross section data is one of these vital parameters. Accurate cross section data on important fissile and fissionable isotopes promotes the design of safer and more efficient fabrication, transportation, storage, and stockpiling of nuclear fuel. Unfortunately, there are knowledge gaps in data on key isotopes. In 2011, a multinational meeting hosted by the US Department of Energy Nuclear Criticality Safety Program ranked the priority of certain cross section data needs. In response, Lawrence Livermore National Lab (LLNL) designed the Thermal and Epithermal eXperiment (TEX) series of benchmark experiments. Benchmark experiments are used to validate current cross section data. They validate data by comparing the results of an actual experiment to the predicted results from a computational model. The data a benchmark applies to depends on the isotope and energy range the experiment’s neutron multiplication factor ( k eff ) is most sensitive to. The development and testing of the TEX High 240 Plutonium Benchmark will help validate 240 Pu cross section data. The configuration and materials of this benchmark are designed to be most sensitive to 240 Pu's intermediate energy range (from 0.625 ev to 100 keV ). MCNP® models of the assembly have been developed by LLNL and the results have been written in the final design report. In order for the discrepancies between benchmark models and experiments to be attributed to cross section inaccuracies, the accuracy of the models needs to be verified. The goal of this project is to verify of the results of LLNL's modeling by creating a new set of MCNP models and comparing the results.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Convergence acceleration of Monte Carlo many-body perturbation methods by direct sampling
In the Monte Carlo many-body perturbation (MC-MP) method, the conventional correlation-correction formula, which is a long sum of products of low-dimensional integrals, is first recast into a short sum of high-dimensional integrals over electron-pair and imaginary-time coordinates. These high-dimensional integrals are then evaluated by the Monte Carlo method with random coordinates generated by the Metropolis–Hasting algorithm according to a suitable distribution. The latter algorithm, while advantageous in its ability to sample nearly any distribution, introduces autocorrelation in sampled coordinates, which in turn increases the statistical uncertainty of the integrals and thus the computational cost. It also involves wasteful rejected moves and an initial “burn-in” step as well as displays hysteresis. Here, an algorithm is proposed that directly produces a random sequence of electron-pair coordinates for the same distribution used in the MC-MP method, which is free from autocorrelation, rejected moves, a burn-in step, or hysteresis. Furthermore, this direct-sampling algorithm is shown to accelerate second- (MC-MP2) and third-order Monte Carlo many-body perturbation (MC-MP3) calculations by up to 222% and 38%, respectively.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Fast and scalable quantum Monte Carlo simulations of electron-phonon models
We introduce methodologies for highly scalable quantum Monte Carlo simulations of electron-phonon models, and report benchmark results for the Holstein model on the square lattice. The determinant quantum Monte Carlo (DQMC) method is a widely used tool for simulating simple electron-phonon models at finite temperatures, but incurs a computational cost that scales cubically with system size. Alternatively, near-linear scaling with system size can be achieved with the hybrid Monte Carlo (HMC) method and an integral representation of the Fermion determinant. Here, we introduce a collection of methodologies that make such simulations even faster. To combat "stiffness" arising from the bosonic action, we review how Fourier acceleration can be combined with time-step splitting. To overcome phonon sampling barriers associated with strongly-bound bipolaron formation, we design global Monte Carlo updates that approximately respect particle-hole symmetry. To accelerate the iterative linear solver, we introduce a preconditioner that becomes exact in the adiabatic limit of infinite atomic mass. Finally, we demonstrate how stochastic measurements can be accelerated using fast Fourier transforms. Here, these methods are all complementary and, combined, may produce multiple orders of magnitude speedup, depending on model details.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Methodology and Application of Physical Security Effectiveness Based on Dynamic Force-on-Force Modeling
This report describes the research and development being performed at INL towards a dynamic modeling and simulation framework to enable physical security optimization at commercial nuclear power plants. The framework is based on the dynamic modeling tool EMRALD and is demonstrated for applications that can result in physical security optimization. Two main applications are presented: 1. Integrating FLEX portable equipment performance with FOF models of a plant’s physical security posture, and 2. Location optimization of bullet resistant enclosure. The generic framework for modeling FLEX portable equipment is described in detail, followed by a case study modeling an adversarial attack aimed at causing a radiological release by sabotaging the plant’s power supply and its ultimate heat sink capabilities at a hypothetical PWR. Two distinct FLEX deployment strategies, series and parallel, are modeled with distinct timelines. The results of the adversarial attack modeled in a commercial FOF tool, AVERT, are integrated with the FLEX deployment model in EMRALD. Monte Carlo simulation is used to model the distribution of the timeline in FLEX deployment strategies. Thermal-hydraulic analysis of FLEX performance is performed in RELAP5 and integrated with the EMRALD simulations to provide more realistic timelines in the models. The results demonstrate that, even in the extreme case of a successful adversarial attack, deployment of FLEX equipment can result in a significantly high likelihood of preventing radiological release. The modeling and simulation framework of integrating FLEX equipment with FOF models enables the NPPs to credit FLEX portable equipment in the plant security posture, resulting in an efficient and optimized physical security. The objective of location optimization of BRE is to determine the best location in the plant for a new BRE being planned by the plant to enhance their physical security effectiveness. The plant physical security FOF model is integrated with EMRALD that performs Monte Carlo simulation to run different attack scenarios and a discrete set of potential BRE locations. Sensitivity analysis is used to determine the most effective location for the BRE. The optimization approach can be extended to wide applications such as location optimization of remotely operated weapons and other strategic fixed assets.
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Development of MGMC: A proxy Multi-Group Monte Carlo Particle Transport Application
This document details the development and current state of MGMC: a proxy Multi-Group Monte Carlo transport application. The goal of this work was to develop a light-weight Monte Carlo transport solver that could be easily reconfigured to test parallelization strategies targeting advanced architectures and heterogeneous computing environments. Additionally, MGMC is able to act as a proxy-app for testing the development of algorithms and the integration of other libraries and into Monte Carlo transport codes. MGMC is currently able to run in parallel using OpenMP for CPU threads or CUDA for NVIDIA GPUs. MGMC was also used to investigate the using SYCL for portable parallelization targeting either CPU threads, vender-agnostic GPUs, and ARM chips, detailed in Section II. In the process of developing MGMC, several other C++ libraries have been created with the intent for re-use in future research projects and potential inclusion in production-level codes, detailed in Section III. The physics capabilities in MGMC are detailed in Section IV, code verification is detailed in Section V, and performance results are detailed in Section VI.
97 MATHEMATICS AND COMPUTING↗
Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set
We have used diffusion Monte Carlo (DMC) to perform calculations on the L7 benchmark set. DMC is a stochastic numerical integration scheme in real-space and part of a larger set of quantum Monte Carlo methods. The L7 set was designed to test the ability of electronic structure methods to include dispersive interactions. While the agreement between DMC and quantum-chemical state-of-the-art methods is excellent for some of the structures, there are significant differences in others. In contrast to wavefunction-based quantum chemical methods, DMC is a first-principle many-body method with the many-body wavefunction evolving in real space. It includes explicitly all electron–electron interactions and is relatively insensitive to the size of the basis set.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Integration of Kokkos into MonteRay [Slides]
Monte Carlo Neutron Transport codes are C++-based and simulate interaction of nuclear particles with materials. MonteRay is a library for accelerating Monte Carlo ray-casting tallies with GPUs. Kokkos is commonly used to write performance portable applications for HPC platforms. A goal is to implement Kokkos into the Expected Path Length file that uses Cuda as a backend. The methodology and results are summarized.
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Uncertainty analysis for techno-economic and life-cycle assessment of wet waste hydrothermal liquefaction with centralized upgrading to produce fuel blendstocks
Wet waste hydrothermal liquefaction is a promising technology for producing transportation fuels with much lower greenhouse gases emissions than petroleum-based fuels. However, its techno-economic and life cycle assessment are primarily based on laboratory scale testing data, subject to considerable uncertainties, and even bias, due to knowledge gaps. Here, a preliminary uncertainty analysis of key economic measures was conducted based on the 2019 state-of-technology model for biocrude production. Building on the preliminary analysis, this work presents a comprehensive uncertainty analysis in both economic and environmental measures of the entire supply chain of wet waste hydrothermal liquefaction to fuel blendstocks including biocrude upgrading based on the 2021 state-of-technology model. The analysis includes the most recent developments in hydrothermal liquefaction and biocrude upgrading technologies and Monte Carlo simulation based on an integrated model system including an improved reactor yield model, reduced-order process model, discounted cash flow economic model and simplified life-cycle assessment model. The estimated biocrude yield ranges from 42.2% to 52.4% with a median of 47.3%. The estimated fuel yield ranges from 34.7% to 42.7% with a median of 38.7%. The estimated minimum fuel selling price ranges from $\$ $2.28/gge to $\$ $3.45/gge with a median of $\$ $2.80/gge. Relative to petroleum-derived diesel, the estimated reduction in supply chain greenhouse gas emissions ranges from 73.4% to 81.8% with a median of 77.7%. Compared to the 2019 state-of-technology analysis, a significant improvement in biocrude selectivity and economic measures and reduction in uncertainties were achieved due to the incorporation of additional continuous experimental data sets, technology development and de-risking, and improvement in model accuracy.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
dynamics of organic-mineral interactions at the metal oxide-solution interface as studied via binding energetics (Final report)
This project focused on addressing longstanding fundamental and experimental uncertainties on how dissolved organic substances (DOS) interact with metal oxide surface under environmentally relevant conditions. By leveraging a custom-built real-time, in-tandem flow adsorption microcalorimetry-UV-Vis/fluorescence spectroscopy platform, we characterized the binding energetics, kinetics and mechanistic pathways driving DOS-metal oxide interactions at temporal resolution on the order of 1-5 seconds. We studied a diverse suite of model organic compounds/substances – including monocarboxylates (e.g. acetate and benzoate), di-carboxylates (oxalate and succinate), amino acids, amino-based nanparticles and natural organic matter – interacting at the mineral-water interface of structurally- and/or chemically distinct metal oxides (including SiO2, boehmite, ferrihydrite, and γ-Al2O3). Our results indicated that DOS-metal oxide interactions are governed by multi-step reaction pathways, often switching between distinct, resolvable enthalpy- and entropy-driven non-electrostatic or electrostatic configurations. To quantify these interactions, we developed and implemented an analytical workflow that integrates peak deconvolution and Monte-Carlo based error propagation to determine site-specific thermodynamic and kinetic parameters for individual binding/debinding events. In addition to resolving apparent first-order rate constants of each event, we were able to quantify associated apparent equilibrium constants as well as free energy, enthalpy and entropy contribution to the activation and subsequent progression of the binding/debinding process across compounds, compound class and metal oxide surfaces. The kinetic-thermodynamic data produced in this study captured how the interplay between oxide surface reactivity and DOS molecular structure jointly drives binding-debinding dynamics. Notably, that at pH below PZC of the oxide surface, neutral species were heavily involved in monocarboxylate binding, while anionic species drove dicarboxylate binding. Also, that among amino acids 1) positional isomers show distinctive binding characteristics to each other while enantiomers show no significant differences in binding characteristics, 2) molecules that bind via outer-sphere complexation show a larger entropic shift between binding and debinding with no impact on oxide surface while 3) inner-sphere interactions increased anion exchange capacity of the oxide surface. The new insights and data from this work has great potential for improving predictive modeling of carbon dynamics and specifically organic-mineral interactions in environmental and industrial systems.
54 ENVIRONMENTAL SCIENCES↗
Modern Monte Carlo methods for efficient uncertainty quantification and propagation: A survey
Uncertainty quantification (UQ) includes the characterization, integration, and propagation of uncertainties that result from stochastic variations and a lack of knowledge or data in the natural world. Monte Carlo (MC) method is a sampling-based approach that has widely used for quantification and propagation of uncertainties. However, the standard MC method is often time-consuming if the simulation-based model is computationally intensive. This article gives an overview of modern MC methods to address the existing challenges of the standard MC in the context of UQ. Specifically, multilevel Monte Carlo (MLMC) extending the concept of control variates achieves a significant reduction of the computational cost by performing most evaluations with low accuracy and corresponding low cost, and relatively few evaluations at high accuracy and corresponding high cost. Multifidelity Monte Carlo (MFMC) accelerates the convergence of standard Monte Carlo by generalizing the control variates with different models having varying fidelities and varying computational costs. Multimodel Monte Carlo method (MMMC), having a different setting of MLMC and MFMC, aims to address the issue of UQ and propagation when data for characterizing probability distributions are limited. Multimodel inference combined with importance sampling is proposed for quantifying and efficiently propagating the uncertainties resulting from small data sets. All of these three modern MC methods achieve a significant improvement of computational efficiency for probabilistic UQ, particularly uncertainty propagation. Finally, an algorithm summary and the corresponding code implementation are provided for each of the modern MC methods. The extension and application of these methods are discussed in detail.
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A Verification of Flux Sensitivity Estimates Using the MCNP Tally Perturbation Tool
Nuclear data is commonly used in applications such as nuclear nonproliferation, safeguards, and criticality safety. More specifically, nuclear data is used in predictive simulation codes like the Monte-Carlo N-Particle (MCNP ® ) transport code, Serpent, and similar radiation transport codes. The improvement of nuclear data enables more precise and accurate simulations, which result in higher fidelity designs and reduced operational/procedural costs. Therefore, the improvement of nuclear data is of paramount importance across the nuclear community. Nuclear data is improved and validated through integral benchmark experiments. The design of benchmark experiments is an extensive process; therefore, these experiments are often optimized on multiple characteristics, including sensitivity to the nuclear data, during the design process. Sensitivity is a measure of how much a quantity changes due to changes in independent variables such as experimental configuration. An experimental design that has a larger sensitivity to the nuclear data of interest will have a larger impact on the accuracy and precision of the validated data. Past integral benchmark experiments have primarily used the effective multiplication factor ($k_{eff}$) as the predominant measured quantity; however, experiments designed with other quantities in mind would be able to optimize on validating different areas of the nuclear data. A primary goal of the EUCLID project is to design, constrain, and reduce compensating errors in experiments focused on quantities other than $k_{eff}$ to better validate nuclear data across the board. Currently, there is a capability in MCNP to easily calculate the sensitivity of $k_{eff}$ to specific nuclear data of numerous reactions types and isotopes (KSEN card); however, the sensitivity of other quantities must be estimated in more strenuous manners. For example, the perturbation feature (PERT card) of MCNP can be used to estimate first-order sensitivities of some response in fixed source simulations. A recent announcement revealed that the first- and second-order perturbation features in previous releases of MCNP contained a bug. It was identified that particles were being scored into the wrong energy bin. The bug is in the most recent public release (MCNP6.2); however, a patch has been added to the most up to date version (MCNP6.2.2) that has not been released publicly. A direct comparison of the PERT card results for an F4 (neutron flux averaged over a cell) tally before and after the patch are shown in figure 1. All simulations used in the sensitivity estimates in this report were performed with MCNP6.2.2. This work verifies the patched MCNP perturbation tool by comparing first order sensitivities made using the PERT card to estimates made using manual perturbation of the compact ENDF (ACE) files.
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