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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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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Modeling Approach to Critical in the Upcoming CERBERUS Experiment

The planned Critical Experiment Reflected By coppEr to betteR Understand Scattering (CERBERUS) seeks to maximize sensitivity to elastic neutron scattering in the intermediate energy region (0.625 eV to 100 keV). It will be performed near the end of FY 2023 at the National Criticality Experiments Research Center (NCERC). Very few International Criticality Safety Benchmark Evaluation Project (ICSBEP) benchmarks are sensitive to copper in this region. Creating a benchmark sensitive in this area will make the Zeus benchmark series, an intermediate benchmark evaluation that uses a copper reflector, more useful for code and nuclear data validation. Approaching criticality in a safe manner is of utmost importance to avoid a criticality accident, which would present a safety concern and could cause damage to equipment. The two rules that are followed closely to ensure that a criticality accident does not occur are the 3/4 rule and the 1/2 rule. The 3/4 rule states that no more than 3/4 of a critical mass can be assembled by hand, and the 1/2 rule states that no more than 1/2 of the material expected to reach criticality, or 1/2 the distance needed to reach criticality, can be added before another measurement of the count rate has been taken. This work will discuss the approach to criticality as modeled in MCNP6® 1 particle transport code with the ENDF/B- VIII.0 cross-section library and the .00c data library.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Validation of MCNP Critical Benchmark Models of Moderated Highly Enriched Uranium Slabs

A new centralized repository of high-quality MCNP models of critical benchmark experiments is currently under development at Los Alamos National Laboratory (LANL). The benchmark experiments are described in the International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook, and the initial set of benchmark models are derived from the Whisper Suite provided with MCNP6.2. This effort is a collaboration among the Nuclear Criticality Safety, Nuclear Data, and Monte Carlo code development/application organizations at LANL. The goal is to build a single LANL benchmark collection that is up to date with the latest ICSBEP revision, has a formal review and revision process, is contained in an open-source repository, and utilizes new Python tools for improved input and output file review. This paper describes the validation of the models associated with HEU-MET-FAST-007, “Uranium Metal Slabs Moderated with Polyethylene, Plexiglas, and Teflon”. The Monte Carlo n-Particle (MCNP) models were compared to the second revision of HEU-MET-FAST-007. The experiment considered critical configurations of highly enriched uranium (HEU) metal slabs and various moderators in 43 unique cases. The slabs of uranium were separated by layers of moderating material, forming an assembly. The assembly was separated in two halves with one half placed on a stationary table and the other attached to a moveable table that could be raised and lowered via pulleys connected to the ceiling of the shielded room. To reach criticality, the two halves were brought together with a negligible gap between the assemblies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Designing Critical Experiments Using Gaussian Process Optimization

New nuclear applications may lack similarity between the application and existing ICSBEP benchmarks. Without accurate benchmark data, predictive simulations will have high uncertainty in the estimate of a parameter of interest (such as k eff ). The design of critical experiments tuned for specific applications of interest is one solution to reducing uncertainty in the necessarily nuclear data. We propose an optimization technique to design critical experiments that match the cross-section sensitivities of an application model while minimizing the number of simulation runs in the optimization. The optimization of a critical experiment is slow because the potential design space covers many qualitative variables (types of material and geometries) and corresponding quantitative variables (e.g., material dimensions) and the evaluation of any specific design requires running an expensive code like MCNP1 and Whisper. The optimization of expensive black-box computer codes with quantitative variables has been extensively explored in the literature of design of computer experiments. We propose a modified version of standard Gaussian process (GP) optimization that optimizes over multiple discrete configurations of qualitative variables in parallel which reduces the computational cost of the entire optimization. The goal of this work is to minimize the number of MCNP evaluations while still exploring many different design configurations in parallel.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Benchmarking of Probabilistic Fracture Mechanics Models in Grizzly

In 2020, as part of contract/task order 31310019N0006/31310020F0060, the Nuclear Regulatory Commission tasked Idaho National Laboratory (INL) with benchmarking the MOOSE/GRIZZLY code against the NRC’s Fracture Analysis of Vessels - Oak Ridge (FAVOR), version 16.1 code. Both codes can predict large light-water reactor vessel integrity deterministically and probabilistically. In fact, such predictions are the primary purpose of the FAVOR code, and are a main focus of the GRIZZLY code, although GRIZZLY is capable of modeling a wider range of geometries and problems. The vessel integrity modeling capabilities of the GRIZZLY code are still under development and being gradually expanded, and the capability to model vessel fracture by crack growth has not yet been integrated into GRIZZLY (although it does exist in pre-release versions). Thus, the present benchmark study focused on comparing predictions for the conditional probability of crack growth initiation (CPI) between GRIZZLY and FAVOR v16.1. The present benchmarking study expands on a previous study completed in 2020, which focused on single plate regions, various flaw types, and full vessel studies. The previous study was limited in scope and revealed some relatively large discrepancies, particularly in the case of weld regions. In the present study, detailed investigations into the sources of discrepancies between GRIZZLY and FAVOR were performed, with a focus on weld regions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Application of the Rossi-alpha method to simulations of HEU and organic scintillators

The International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook contains thousands of high-quality benchmark measurements that include detailed descriptions of experiment designs and exhaustive accounting of uncertainties. These benchmarks are used extensively by the criticality safety and nuclear data communities. A subcritical benchmark involving bare, highly enriched uranium (HEU) has yet to be accepted to the handbook. The Measurement of Uranium Subcritical and Critical (MUSiC) was proposed to address this gap. MUSiC will be performed at the National Criticality Experiments Research Center (NCERC) and will leverage bare HEU hemisphere shells that can be assembled in a variety of configurations. The measurement has the following key benefits: it will be the first set of fast, subcritical measurements of HEU to be submitted to ICSBEP; ten configurations will be measured spanning from nearly no multiplication to critical (e.g., it is a measurement of similar systems with different re activities); measurements of an all-HEU system will be of value for nuclear data validation, providing results that assist in determining biases in both measurements and simulations. A variety of detector systems will be used including a Neutron Multiplicity Array Detector (NoMAD) system (similar to the MC-15), four small volume 0.635 cm (#8960;) × 7.59 cm 3He detectors (ideal for measuring prompt neutron decay constants due to their fast recovery speed), and an array of eight 5.08 cm (#8960;) × 5.08 cm EJ-309 organic scintillator detectors. The focus of this work is the simulation of the subcritical MUSiC configurations including the EJ-309 detectors and the application of the Rossi-α method. The EJ-309 organic scintillator detector array is a new detection system that will be deployed at NCERC. Organic scintillators are ideal for measurements of fast, subcritical systems due to their short time response on the order of nanoseconds.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Accuracy and efficiency in computing electrostatic potential for an ion channel model in layered dielectric/electrolyte media

This paper will investigate the numerical accuracy and efficiency in computing the electrostatic potential for a finite-height cylinder, used in an explicit/implicit hybrid solvation model for ion channel and embedded in a layered dielectric/electrolyte medium representing a biological membrane and ionic solvents. A charge locating inside the cylinder cavity, where ion channel proteins and ions are given explicit atomistic representations, will be influenced by the polarization field of the surrounding implicit dielectric/electrolyte medium. Two numerical techniques, a specially designed boundary integral equation method and an image charge method, will be investigated and compared in terms of accuracy and efficiency for computing the electrostatic potential. The boundary integral equation method based on the three-dimensional layered Green's functions provides a highly accurate solution suitable for producing a benchmark reference solution, while the image charge method is found to give reasonable accuracy and highly efficient and viable to use the fast multipole method for interactions of a large number of charges in the atomistic region of the hybrid solvation model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Opportunities for Joint Water–Energy Management: Sensitivity of the 2010 Western U.S. Electricity Grid Operations to Climate Oscillations

The 2016 SECURE Water Act report’s natural water availability benchmark, combined with the 2010 level of water demand from an integrated assessment model, is used as input to drive a large-scale water management model. The regulated flow at hydropower plants and thermoelectric plants in the Western U.S. electricity grid (WECC) is translated into potential hydropower generation and generation capacity constraints. The impact on reliability (unserved energy, reserve margin) and cost (production cost, carbon emissions) of water constraints on 2010-level WECC power system operations is assessed using an electricity production cost model (PCM). Use of the PCM reveals the changes in generation dispatch that reflect the inter-regional interdependencies in water-constrained generation and the ability to use other generation resources to meet all electricity loads in the WECC. August grid operational benchmarks show a range of sensitivity in production cost (-8 to +11%) and carbon emissions (-7 to 11%). The reference reserve margin threshold of 15% above peak load is maintained in the scenarios analyzed, but in 5 out of 55 years unserved energy is observed when normal operations are maintained. There is 1 chance in 10 that a year will demonstrate unserved energy in August, which defines the system’s historical performance threshold to support impact, vulnerability, and adaptation analysis. For seasonal and longer term planning, i.e., multi-year drought, we demonstrate how the Water Scarcity Grid Impact Factor and climate oscillations (ENSO, PDO) can be used to plan for joint water-electricity management to maintain grid reliability.

adaptation↗
DOE OSTI2015

Covariance Applications in Criticality Safety, Light Water Reactor Analysis, and Spent Fuel Characterization

A new covariance data library based on ENDF/B-VII.1 was recently processed for the SCALE nuclear analysis code system. The multigroup covariance data are discussed here, along with testing and application results for critical benchmark experiments. The cross section covariance library, along with covariances for fission product yields and decay data, is used to compute uncertainties in the decay heat produced by a burned reactor fuel assembly.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Nonadiabatic transition path sampling

Fewest-switches surface hopping (FSSH) is combined with transition path sampling (TPS) to produce a new method called nonadiabatic path sampling (NAPS). The NAPS method is validated on a model electron transfer system coupled to a Langevin bath. Numerically exact rate constants are computed using the reactive flux (RF) method over a broad range of solvent frictions that span from the energy diffusion (low friction) regime to the spatial diffusion (high friction) regime. The NAPS method is shown to quantitatively reproduce the RF benchmark rate constants over the full range of solvent friction. Integrating FSSH within the TPS framework expands the applicability of both approaches and creates a new method that will be helpful in determining detailed mechanisms for nonadiabatic reactions in the condensed-phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

DFT-based QM/MM with Particle-Mesh Ewald for Direct, Long-Range Electrostatic Embedding

In this work, we present a DFT-based, QM/MM implementation with long-range electrostatic embedding achieved by direct real-space integration of the particle mesh Ewald (PME) computed electrostatic potential. The key transformation is the interpolation of the electrostatic potential from the PME grid to the DFT quadrature grid, from which integrals are easily evaluated utilizing standard DFT machinery. We provide benchmarks of the numerical accuracy with choice of grid size and real-space corrections, and demonstrate that good convergence is achieved while introducing nominal computational overhead. Furthermore, the approach requires only small modification to existing software packages, as is demonstrated with our implementation in the OpenMM and Psi 4 software. After presenting convergence benchmarks, we evaluate the importance of long-range electrostatic embedding in three solute/solvent systems modeled with QM/MM. Water and BMIM/BF 4 ionic liquid were considered as "simple" and "complex" solvents respectively, with water and p-phenylenediamine (PPD) solute molecules treated at QM level of theory. While electrostatic embedding with standard real-space truncation may introduce negligible error for simple systems such as water solute in water solvent, errors become more significant when QM/MM is applied to complex solvents such as ionic liquids. An extreme example is the electrostatic embedding energy for oxidized PPD in BMIM/BF 4 for which real-space truncation produces severe error even at 2-3 nm cutoff distances. This latter example illustrates that utilization of QM/MM to compute redox potentials within concentrated electrolytes/ionic media requires carefully chosen long-range electrostatic embedding algorithms, with our presented algorithm providing a general and robust approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Axisymmetric benchmarks of impurity dynamics in extended-magnetohydrodynamic simulations

A verification benchmark has been carried out between the M3D-C1 and NIMROD extended-magnetohydrodynamics (xMHD) codes for simulations of impurity-induced disruption mitigation. Disruptions are a significant concern for future tokamaks, and high-fidelity simulations are required in order to ensure the success of disruption-mitigation techniques (e.g., shattered-pellet injection) in large-scale fusion reactors. Both MHD codes have been coupled to the KPRAD code for impurity dynamics. The codes show excellent agreement in four axisymmetric, nonlinear simulations, particularly during the thermal quench. This agreement is seen in the time histories of global plasma quantities such as thermal energy, radiated power, and total number of electrons, as well as 2D contours of temperature and current density. The simulations predict that, given the same number of atoms injected, argon quenches the plasma two-to-three times as fast as neon. Furthermore, the inclusion of temperature-dependent Spitzer resistivity causes the current to diffuse and to decay, inducing axisymmetric MHD instabilities that result in a current quench. As a result, this work represents an important verification of the coupled impurity and MHD models implemented in M3D-C1 and NIMROD, giving greater confidence in the ability of both codes to perform more sophisticated disruption-mitigation simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Interannual variability of ecosystem carbon exchange: From observation to prediction

Here, terrestrial ecosystems have sequestered, on average, the equivalent of 30% of anthropogenic carbon (C) emissions during the past decades, but annual sequestration varies from year to year. For effective C management, it is imperative to develop a predictive understanding of the interannual variability (IAV) of terrestrial net ecosystem C exchange (NEE). Location: Global terrestrial ecosystems. Furthermore, we conducted a comprehensive review to examine the IAV of NEE at global, regional and ecosystem scales. Then we outlined a conceptual framework for understanding how anomalies in climate factors impact ecological processes of C cycling and thus influence the IAV of NEE through biogeochemical regulation. As a result, the phenomenon of IAV in land NEE has been ubiquitously observed at global, regional and ecosystem scales. Global IAV is often attributable to either tropical or semi-arid regions, or to some combination thereof, which is still under debate. Previous studies focus on identifying climate factors as driving forces of IAV, whereas biological mechanisms underlying the IAV of ecosystem NEE are less clear. We found that climate anomalies affect the IAV of NEE primarily through their differential impacts on ecosystem C uptake and respiration. Moreover, recent studies suggest that the carbon uptake period makes less contribution than the carbon uptake amplitude to IAV in NEE. Although land models incorporate most processes underlying IAV, their efficacy to predict the IAV in NEE remains low. In conclusion, to improve our ability to predict future IAV of the terrestrial C cycle, we have to understand biological mechanisms through which anomalies in climate factors cause the IAV of NEE. Future research needs to pay more attention not only to the differential effects of climate anomalies on photosynthesis and respiration but also to the relative importance of the C uptake period and amplitude in causing the IAV of NEE. Ultimately, we need multiple independent approaches, such as benchmark analysis, data assimilation and time-series statistics, to integrate data, modelling frameworks and theory to improve our ability to predict future IAV in the terrestrial C cycle.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Experiments at Sandia to Measure the Effect of Temperature on Critical Systems

Estimation of the uncertainty in a critical experiment attributable to uncertainties in the measured experiment temperature is done by calculating the variation of the eigenvalue of a benchmark configuration as a function of temperature. In the low-enriched water-moderated critical experiments performed at Sandia, this is done by 1) estimating the effects of changing the water temperature while holding the UO 2 fuel temperature constant, 2) estimating the effects of changing the UO 2 temperature while holding the water temperature constant, and 3) combining the two results. This assumes that the two effects are separable. The results of such an analysis are nonintuitive and need experimental verification. Critical experiments are being planned at Sandia National Laboratories (Sandia) to measure the effect of temperature on critical systems and will serve to test the methods used in estimating the temperature effects in critical experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Investigation of Application Specific k eff Sensitivities to Existing and New Subcritical and Critical Experiments

Integral subcritical and critical experiments are essential in providing validation of computational codes which improve confidence in the predicted k eff results of specific applications. This work discusses the relevance of existing integral subcritical and critical experiments to applications far reaching across the nuclear complex. These applications include Travelling Wave Reactors (TWR), Kilopower Reactor Using Stirling Technology (KRUSTY), and plutonium reflected by tantalum. The primary goal of this work is to improve knowledge of energy-dependent cross-section sensitivities for specific applications, identify nuclear data gaps in existing experiments, enable an optimized design of new experiments to address these gaps, and design practical new experiments that could be executed at the National Criticality Experiments Research Center (NCERC) that have a high-value to these applications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Genome sequence and analysis of a stress-tolerant, wild-derived strain of Saccharomyces cerevisiae used in biofuels research

The genome sequences of more than 100 strains of the yeast Saccharomyces cerevisiae have been published. Unfortunately, most of these genome assemblies contain dozens to hundreds of gaps at repetitive sequences, including transposable elements, tRNAs, and subtelomeric regions, which is where novel genes generally reside. Relatively few strains have been chosen for genome sequencing based on their biofuel production potential, leaving an additional knowledge gap. Here, we describe the nearly complete genome sequence of GLBRCY22-3 (Y22-3), a strain of S. cerevisiae derived from the stress-tolerant wild strain NRRL YB-210 and subsequently engineered for xylose metabolism. After benchmarking several genome assembly approaches, we developed a pipeline to integrate Pacific Biosciences (PacBio) and Illumina sequencing data and achieved one of the highest quality genome assemblies for any S. cerevisiae strain. Specifically, the contig N50 is 693 kbp, and the sequences of most chromosomes, the mitochondrial genome, and the 2-micron plasmid are complete. Our annotation predicts 92 genes that are not present in the reference genome of the laboratory strain S288c, over 70% of which were expressed. We predicted functions for 43 of these genes, 28 of which were previously uncharacterized and unnamed. Remarkably, many of these genes are predicted to be involved in stress tolerance and carbon metabolism and are shared with a Brazilian bioethanol production strain, even though the strains differ dramatically at most genetic loci. Lastly, the Y22-3 genome sequence provides an exceptionally high-quality resource for basic and applied research in bioenergy and genetics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Experiments at Sandia to Measure the Effect of Temperature on Critical Systems [Slides]

Estimation of the uncertainty in a critical experiment attributable to uncertainties in the measured experiment temperature is done by calculating the variation of the eigenvalue of a benchmark configuration as a function of temperature. In the low-enriched water-moderated critical experiments performed at Sandia, this is done by 1) estimating the effects of changing the water temperature while holding the UO 2 fuel temperature constant, 2) estimating the effects of changing the UO 2 temperature while holding the water temperature constant, and 3) combining the two results. This assumes that the two effects are separable. The results of such an analysis are nonintuitive and need experimental verification. Critical experiments are being planned at Sandia National Laboratories (Sandia) to measure the effect of temperature on critical systems and will serve to test the methods used in estimating the temperature effects in critical experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Initiating a Roadmap for Solar Fuels R&D: Imagining Beyond Thermochemical Cycles

Sandia National Laboratories in collaboration with the National Renewable Energy Laboratory outline a framework for developing a solar fuels roadmap based on novel concepts for hybridizing gas-splitting thermochemical cycle s with high-temperature electro chemical steps. We call this concept SoHyTEC, a Solar Hybrid Thermochemical-Electrochemical Cycle. The strategy focuses on transforming purely thermochemical cycles that split water (H 2 O) and carbon dioxide (CO 2 ) to produce hydrogen (H 2 ) and carbon monoxide (CO) , respectively, the fundamental chemical building blocks for diverse fuels and chemicals , by substituting thermochemical reactions with high-temperature electrochemical steps. By invoking high-temperature electrochemistry, the energy required to complete the gas-splitting cycle is divided into a thermal component (process temperature) and an electrical component (applied voltage). These components, sourced from solar energy, are independently variable knobs to maximize overall process efficiency. Furthermore, a small applied voltage can reduce cycle process temperature by hundreds of degrees , opening the door to cost-effective solar concentrators and practical receiver/reactor de signs. Using the SoHyTEC concept as a backdrop, we outline a framework that advocates developing methods for automating information gathering, critically evaluating thermochemical cycles for adapting into SoHyTEC, establishing requirements based on thermodynamic analysis, and developing a model-based approach to benchmarking a SoHyTEC system against a baseline concentrating solar thermal integrated electrolysis plant. We feel these framework elements are a necessary precursor to creating a robust and adaptive technology development roadmap for producing solar fuels using SoHyTEC. In one example, we introduce high-temperature electrochemistry as a method to manipulate a fully stoichiometric two-step metal oxide cycle that circumvents costly separation processes and ultra-high cycle temperatures. We also identify and group water-splitting chemistries that are conceptually amenable to hybridization.

14 SOLAR ENERGY↗