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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 433 records · Page 24

Machine Learning-based Prediction of Departure from Nucleate Boiling Power for the PSBT Benchmark

Machine Learning (ML) has seen an exponential growth in its applications due to its advanced data driven prediction capabilities. The study presents a data-driven approach as a preliminary attempt to predict the power at which departure from nucleate boiling (DNB) occurs in pressurized water reactors (PWRs) by constructing an advanced ML algorithm that takes outlet pressure, inlet temperature and inlet mass flux as the input features. DNB is a critical heat flux (CHF) phenomenon seen in PWRs. The experimental data from the PWR subchannel and bundle tests (PSBT) benchmark is first used to train an artificial neural network (ANN) to predict the DNB power, which produces a root mean square error (RMSE) of 6.89 kW/m when tested on a blind subset of the PSBT data. Since the PSBT dataset is relatively small to train an accurate ANN, a data augmentation methodology based on generative adversarial networks (GANs) is used to expand the training dataset. By assuming that the real data follows a certain distribution, GANs try to learn that underlying distribution to generate similar synthetic data to augment the database and to improve the predictive capabilities of the ANN. The data generated from GANs are validated using 1-nearest neighbor and kernel maximum mean discrepancy. To further ensure data from GAN is similar to PSBT, the data is tested and filtered out using the sub-channel thermal-hydraulic code CTF. The results indicate that with the addition of 120 data points from GAN the RMSE reduces to 4.84 kW/m showing promising results for future developments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Nuclear Data Performance Testing Using Sensitive, but Less Frequently Used ICSBEP Benchmarks

The International Criticality Safety Benchmark Evaluation Project (ICSBEP) has published the International Handbook of Evaluated Criticality Safety Benchmark Experiments annually since 1995. The Handbook now spans over 51,000 pages with benchmark specifications for 4,283 critical, near critical, or subcritical configurations; 24 criticality alarm placement/shielding configurations with multiple dose points for each; and 200 configurations that have been categorized as fundamental physics measurements relevant to criticality safety applications. Benchmark data in the ICSBEP Handbook were originally intended for validation of criticality safety methods and data; however, the benchmark specifications are now used extensively for nuclear data testing. There are several, less frequently used benchmarks within the Handbook that are very sensitive to thorium and certain key structural and moderating materials. Calculated results for many of those benchmarks using modern nuclear data libraries suggest there is still room for improvement. These and other highly sensitive, but rarely quoted benchmarks are highlighted and data testing results provided using the Monte Carlo N-Particle Version 5 (MCNP5) code and continuous energy ENDF/B-V, VI.8, and VII.0, JEFF-3.1, and JENDL-3.3 nuclear data libraries.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

HARD X-RAY ASYMMETRY LIMITS IN SOLAR FLARE CONJUGATE FOOTPOINTS

The transport of energetic electrons in a solar flare is modeled using a time-dependent one-dimensional Fokker–Planck code that incorporates asymmetric magnetic convergence. We derive the temporal and spectral evolution of the resulting hard X-ray (HXR) emission in the conjugate chromospheric footpoints, assuming thick target photon production, and characterize the time evolution of the numerically simulated footpoint asymmetry and its relationship to the photospheric magnetic configuration. The thick target HXR asymmetry in the conjugate footpoints is found to increase with magnetic field ratio as expected. However, we find that the footpoint HXR asymmetry saturates for conjugate footpoint magnetic field ratios ≥4. This result is borne out in a direct comparison with observations of 44 double-footpoint flares. The presence of such a limit has not been reported before, and may serve as both a theoretical and observational benchmark for testing a range of particle transport and flare morphology constraints, particularly as a means to differentiate between isotropic and anisotropic particle injection.

79 ASTRONOMY AND ASTROPHYSICS↗

Numerical Analysis of 2-D and 3-D MHD Flows Relevant to Fusion Applications

Here, the analysis of many fusion applications such as liquid-metal blankets requires application of computational fluid dynamics (CFD) methods for electrically conductive liquids in geometrically complex regions and in the presence of a strong magnetic field. A current state of the art general purpose CFD code allows modeling of the flow in complex geometric regions, with simultaneous conjugated heat transfer analysis in liquid and surrounding solid parts. Together with a magnetohydrodynamics (MHD) capability, the general purpose CFD code will be a valuable tool for the design and optimization of fusion devices. This paper describes an introduction of MHD capability into the general purpose CFD code CFX, part of the ANSYS Workbench. The code was adapted for MHD problems using a magnetic induction approach. CFX allows introduction of user-defined variables using transport or Poisson equations. For MHD adaptation of the code three additional transport equations were introduced for the components of the magnetic field, in addition to the Poisson equation for electric potential. The Lorentz force is included in the momentum transport equation as a source term. Fusion applications usually involve very strong magnetic fields, with values of the Hartmann number of up to tens of thousands. In this situation a system of MHD equations become very rigid with very large source terms and very strong variable gradients. To increase system robustness, special measures were introduced during the iterative convergence process, such as linearization using source coefficient for momentum equations. The MHD implementation in general purpose CFD code was tested against benchmarks, specifically selected for liquid-metal blanket applications. Results of numerical simulations using present implementation closely match analytical solutions for a Hartmann number of up to 1500 for a 2-D laminar flow in the duct of square cross section, with conducting and nonconducting walls. Results for a 3-D test case are also included.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

An alternative assessment of second-order closure models in turbulent shear flows

The performance of three recently proposed second-order closure models is tested in benchmark turbulent shear flows. Both homogeneous shear flow and the log-layer of an equilibrium turbulent boundary layer are considered for this purpose. An objective analysis of the results leads to an assessment of these models that stands in contrast to that recently published by other authors. A variety of pitfalls in the formulation and testing of second-order closure models are uncovered by this analysis.

Speziale, Charles G.↗

Thermomechanical analysis and modeling of involute-shaped fuel plates using the Cheverton–Kelley experiments for the High Flux Isotope Reactor

Three research reactors with involute-shaped fuel plates are pursuing conversion from highly enriched uranium to low-enriched uranium fuel. Various core design and safety evaluation studies are essential to assess the feasibility of the conversion. The use of 3D computational multiphysics codes is being explored in these analyses and therefore they must undergo a thorough evaluation and quality assurance process due to their potential impact on nuclear safety. Here, the Cheverton and Kelley physical tests performed in the late 1960s to investigate the deflections of HFIR’s outer plate under uniform pressure and temperature fields are simulated by employing commercially available computational codes, with the goals to (1) verify and validate the models and numerical solvers implemented in the codes for thermomechanical analysis of involute reactor plates and (2) to develop a benchmark computational test to evaluate future versions of existing software or newly developed computational codes. The results of the simulations showed good agreement with each other as well as against the Cheverton–Kelley experimental data. Some minor deviations were observed for a few multiphysics cases and their potential origins and impact on the analysis results is investigated in the paper. The validated models increase the confidence in using multiphysics codes to evaluate existing or new LEU designs.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

The COMET method in 3-D hexagonal geometry

The hybrid stochastic-deterministic coarse mesh radiation transport (COMET) method developed at Georgia Tech now solves reactor core problems in 3-D hexagonal geometry. In this paper, the method is used to solve three preliminary test problems designed to challenge the method with steep flux gradients, high leakage, and strong asymmetry and heterogeneity in the core. The test problems are composed of blocks taken from a high temperature test reactor benchmark problem. As the method is still in development, these problems and their results are strictly preliminary. Results are compared to whole core Monte Carlo reference solutions in order to verify the method. Relative errors are on the order of 50 pcm in core eigenvalue, and mean relative error in pin fission density calculations is less than 1% in these difficult test cores. The method requires the one-time pre-computation of a response expansion coefficient library, which may be compiled in a comparable amount of time to a single whole core Monte Carlo calculation. After the library has been computed, COMET may solve any number of core configurations on the order of an hour, representing a significant gain in efficiency over other methods for whole core transport calculations. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Vertical and adiabatic excitations in anthracene from quantum Monte Carlo: Constrained energy minimization for structural and electronic excited-state properties in the JAGP ansatz

We study the ionization energy, electron affinity, and the π → π{sup ∗} ({sup 1}L{sub a}) excitation energy of the anthracene molecule, by means of variational quantum Monte Carlo (QMC) methods based on a Jastrow correlated antisymmetrized geminal power (JAGP) wave function, developed on molecular orbitals (MOs). The MO-based JAGP ansatz allows one to rigorously treat electron transitions, such as the HOMO → LUMO one, which underlies the {sup 1}L{sub a} excited state. We present a QMC optimization scheme able to preserve the rank of the antisymmetrized geminal power matrix, thanks to a constrained minimization with projectors built upon symmetry selected MOs. We show that this approach leads to stable energy minimization and geometry relaxation of both ground and excited states, performed consistently within the correlated QMC framework. Geometry optimization of excited states is needed to make a reliable and direct comparison with experimental adiabatic excitation energies. This is particularly important in π-conjugated and polycyclic aromatic hydrocarbons, where there is a strong interplay between low-lying energy excitations and structural modifications, playing a functional role in many photochemical processes. Anthracene is an ideal benchmark to test these effects. Its geometry relaxation energies upon electron excitation are of up to 0.3 eV in the neutral {sup 1}L{sub a} excited state, while they are of the order of 0.1 eV in electron addition and removal processes. Significant modifications of the ground state bond length alternation are revealed in the QMC excited state geometry optimizations. Our QMC study yields benchmark results for both geometries and energies, with values below chemical accuracy if compared to experiments, once zero point energy effects are taken into account.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Comparison of depth-averaged concentration and bed load flux sediment transport models of dam-break flow

This paper presents numerical simulations of dam-break flow over a movable bed. Two different mathematical models were compared: a fully coupled formulation of shallow water equations with erosion and deposition terms (a depth-averaged concentration flux model), and shallow water equations with a fully coupled Exner equation (a bed load flux model). Both models were discretized using the cell-centered finite volume method, and a second-order Godunov-type scheme was used to solve the equations. The numerical flux was calculated using a Harten, Lax, and van Leer approximate Riemann solver with the contact wave restored (HLLC). A novel slope source term treatment that considers the density change was introduced to the depth-averaged concentration flux model to obtain higher-order accuracy. A source term that accounts for the sediment flux was added to the bed load flux model to reflect the influence of sediment movement on the momentum of the water. In a one-dimensional test case, a sensitivity study on different model parameters was carried out. For the depth-averaged concentration flux model, Manning's coefficient and sediment porosity values showed an almost linear relationship with the bottom change, and for the bed load flux model, the sediment porosity was identified as the most sensitive parameter. The capabilities and limitations of both model concepts are demonstrated in a benchmark experimental test case dealing with dam-break flow over variable bed topography.

58 GEOSCIENCES↗

Insulator-to-Conducting Transition in Dense Fluid Helium

By combining diamond-anvil-cell and laser-driven shock wave techniques, we produced dense He samples up to 1.5 g/cm{sup 3} at temperatures reaching 60 kK. Optical measurements of reflectivity and temperature show that electronic conduction in He at these conditions is temperature-activated (semiconducting). A fit to the data suggests that the mobility gap closes with increasing density, and that hot dense He becomes metallic above {approx}1.9 g/cm{sup 3}. These data provide a benchmark to test models that describe He ionization at conditions found in astrophysical objects, such as cold white dwarf atmospheres.

79 ASTRONOMY AND ASTROPHYSICS↗

SU-E-J-144: Low Activity Studies of Carbon 11 Activation Via GATE Monte Carlo

Purpose: To investigate the behavior of a Monte Carlo simulation code with low levels of activity (∼1,000Bq). Such activity levels are expected from phantoms and patients activated via a proton therapy beam. Methods: Three different ranges for a therapeutic proton radiation beam were examined in a Monte Carlo simulation code: 13.5, 17.0 and 21.0cm. For each range, the decay of an equivalent length{sup 11}C source and additional sources of length plus or minus one cm was studied in a benchmark PET simulation for activities of 1000, 2000 and 3000Bq. The ranges were chosen to coincide with a previous activation study, and the activities were chosen to coincide with the approximate level of isotope creation expected in a phantom or patient irradiated by a therapeutic proton beam. The GATE 7.0 simulation was completed on a cluster node, running Scientific Linux Carbon 6 (Red Hat©). The resulting Monte Carlo data were investigated with the ROOT (CERN) analysis tool. The half-life of{sup 11}C was extracted via a histogram fit to the number of simulated PET events vs. time. Results: The average slope of the deviation of the extracted carbon half life from the expected/nominal value vs. activity showed a generally positive value. This was unexpected, as the deviation should, in principal, decrease with increased activity and lower statistical uncertainty. Conclusion: For activity levels on the order of 1,000Bq, the behavior of a benchmark PET test was somewhat unexpected. It is important to be aware of the limitations of low activity PET images, and low activity Monte Carlo simulations. This work was funded in part by the Philips corporation.

60 APPLIED LIFE SCIENCES↗

Near-infrared detection of WD 0806-661 B with the Hubble space telescope

WD 0806-661 B is one of the coldest known brown dwarfs (T {sub eff} = 300-345 K) based on previous mid-infrared photometry from the Spitzer Space Telescope. In addition, it is a benchmark for testing theoretical models of brown dwarfs because its age and distance are well constrained via its primary star (2 ± 0.5 Gyr, 19.2 ± 0.6 pc). We present the first near-infrared detection of this object, which has been achieved through F110W imaging (∼Y + J) with the Wide Field Camera 3 on board the Hubble Space Telescope. We measure a Vega magnitude of m {sub 110} = 25.70 ± 0.08, which implies J ∼ 25.0. When combined with the Spitzer photometry, our estimate of J helps to better define the empirical sequence of the coldest brown dwarfs in M {sub 4.5} versus J – [4.5]. The positions of WD 0806-661 B and other Y dwarfs in that diagram are best matched by the cloudy models of Burrows et al. and the cloudless models of Saumon et al., both of which employ chemical equilibrium. The calculations by Morley et al. for 50% cloud coverage differ only modestly from the data. Spectroscopy would enable a more stringent test of the models, but based on our F110W measurement, such observations are currently possible only with Hubble, and would require at least ∼10 orbits to reach a signal-to-noise ratio of ∼5.

79 ASTRONOMY AND ASTROPHYSICS↗

Depletion benchmark for a high-assay low-enriched uranium fuel experiment in the advanced test reactor

Reactor physics depletion benchmarks for high-assay low-enriched uranium (HALEU) fuel are limited in number. In particular, there is limited data for HALEU benchmarks for U-10Mo (uranium-10% molybdenum) plate fuel that is being developed for use in the United States’ high performance research reactors including the Advanced Test Reactor (ATR), Advanced Test Reactor Critical Facility (ATR-C), High Flux Isotope Reactor (HFIR), Massachusetts Institute of Technology Reactor (MITR), University of Missouri Research Reactor (MURR), National Bureau of Standards Reactor (NBSR). These six reactors currently operate with highly enriched uranium dispersed fuel in an aluminum matrix. In support of conversion to a HALEU fuel, qualification of U-10Mo formed into a monolithic foil is being performed. Fuel qualification involves irradiating fuel specimens in the ATR. The irradiation tests provide an opportunity to benchmark depletion capabilities of reactor physics codes in support of the ATR operation, as well as develop benchmarks that can be used by other institutions to benchmark other reactor physics codes. This paper documents the development of a benchmark model of the irradiation of the ATR Full-size plate In center flux trap Position 7 (AFIP-7) experiment using the depletion codes MC21 and Advanced Dimensional Depletion for Engineering of Reactors (ADDER).

Nielsen, Joseph W. [Idaho National Laboratory (INL↗

Validation of Density Functionals for Adsorption Energies on Transition Metal Surfaces

The quantitative prediction of adsorption energies of radicals and molecules on surfaces is essential for the design and understanding of heterogeneous catalytic processes. Here, a recent paper by Wellendorff et al. collected an experimental database of 39 reaction energies involving adsorption energies on transition metal surfaces that can be used as benchmarks for testing quantum mechanical electronic structure methods, and we compared the experimental data to Kohn–Sham density functional calculations with six exchange–correlation functionals. In this paper, we rearranged the data into two categories: open-shell radical adsorption reactions and closed-shell molecular adsorption reactions. We recalculated the adsorption energies with PBE, and we also calculated them with three functionals, M06-L, GAM, and MN 15 -L, that were not studied in the Wellendorff et al. paper; then we compared our results to the benchmark data. Of the nine functionals that have been compared to the databases, we find that BEEF-vdW, GAM, and RPBE perform best for the open-shell radical adsorption reactions, and MN15-L performs best for the closed-shell molecular adsorption, followed by BEEF-vdW and M06-L.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Update on Small Modular Reactors Dynamic System Modeling Tool: Web Application

Previous reports focused on the development of component and system models as well as end-to-end system models using Modelica and Dymola for two advanced reactor architectures: (1) Advanced Liquid Metal Reactor and (2) fluoride high-temperature reactor (FHR). The focus of this report is the release of the first beta version of the web-based application for model use and collaboration, as well as an update on the FHR model. The web-based application allows novice users to configure end-to-end system models from preconfigured choices to investigate the instrumentation and controls implications of these designs and allows for the collaborative development of individual component models that can be benchmarked against test systems for potential inclusion in the model library. A description of this application is provided along with examples of its use and a listing and discussion of all the models that currently exist in the library.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Code Benchmark of the HTTF Pressurized Conduction Cooldown Test Using SAM

The High Temperature Test Facility (HTTF) at Oregon State University is an integral system test facility to simulate postulated reactor transients of prismatic high-temperature gas-cooled reactors(HTGRs). A series of test campaigns was launched, providing abundant test data that could be used to benchmark reactor system analysis codes like the System Analysis Module (SAM). In this study, a SAM model of the facility is developed based on the two-dimensional (2D) ring model approach. All components including the ceramic matrix, graphite heaters, helium coolant channels, core barrel, upcomer, pressure vessel, and reactor cavity cooling system are modeled as concentric cylindrical rings. The model is used to simulate one of the benchmark problems-Pressurized Conduction Cooldown (PCC)-within the scope of the Organisation for Economic Co-operation and Development Nuclear Energy Agency International HTTF Benchmark. The simulations consist of two parts. In the first part, operating and boundary conditions as well as thermophysical properties of materials are specified for the benchmark problem. In this work, results from the first part will be used in code-to-code comparison. In the second part, the SAM model is used to simulate Test PG-27, which is the first PCC test carried out in the HTTF, with only two of the ten heater banks activated. The results in the second part are used for code-to-data comparison. Because the helium coolant flow rate is not measured in this facility, it is estimated using the input power and inlet/outlet coolant temperatures. Additionally, radial heat flow in the ceramic blocks is complicated by hundreds of cylindrical coolant channels and heater rods embedded in them. As such, it is necessary to deduce an effective thermal conductivity for the ceramic to analyze the core thermal behavior. SAM predictions of the helium coolant and ceramic temperatures are compared with test data measured in three equivalent sectors. Overall, the SAM results agree reasonably well with test data within the variation of data among the three sectors, which demonstrates SAM's capability in capturing transient effects in HTGR using the simplified 2D ring model.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Benchmarking second and third-generation sequencing platforms for microbial metagenomics

Shotgun metagenomic sequencing is a common approach for studying the taxonomic diversity and metabolic potential of complex microbial communities. Current methods primarily use second generation short read sequencing, yet advances in third generation long read technologies provide opportunities to overcome some of the limitations of short read sequencing. Here, we compared seven platforms, encompassing second generation sequencers (Illumina HiSeq 300, MGI DNBSEQ-G400 and DNBSEQ-T7, ThermoFisher Ion GeneStudio S5 and Ion Proton P1) and third generation sequencers (Oxford Nanopore Technologies MinION R9 and Pacific Biosciences Sequel II). We constructed three uneven synthetic microbial communities composed of up to 87 genomic microbial strains DNAs per mock, spanning 29 bacterial and archaeal phyla, and representing the most complex and diverse synthetic communities used for sequencing technology comparisons. Our results demonstrate that third generation sequencing have advantages over second generation platforms in analyzing complex microbial communities, but require careful sequencing library preparation for optimal quantitative metagenomic analysis. Our sequencing data also provides a valuable resource for testing and benchmarking bioinformatics software for metagenomics.

59 BASIC BIOLOGICAL SCIENCES↗

Highly Accurate Experimental Heave Decay Tests with a Floating Sphere: A Public Benchmark Dataset for Model Validation of Fluid–Structure Interaction

Highly accurate and precise heave decay tests on a sphere with a diameter of 300 mm were completed in a meticulously designed test setup in the wave basin in the Ocean and Coastal Engineering Laboratory at Aalborg University, Denmark. The tests were dedicated to providing a rigorous benchmark dataset for numerical model validation. The sphere was ballasted to half submergence, thereby floating with the waterline at the equator when at rest in calm water. Heave decay tests were conducted, wherein the sphere was held stationary and dropped from three drop heights: a small drop height, which can be considered a linear case, a moderately nonlinear case, and a highly nonlinear case with a drop height from a position where the whole sphere was initially above the water. The precision of the heave decay time series was calculated from random and systematic standard uncertainties. At a 95% confidence level, uncertainties were found to be very low—on average only about 0.3% of the respective drop heights. Physical parameters of the test setup and associated uncertainties were quantified. A test case was formulated that closely represents the physical tests, enabling the reader to do his/her own numerical tests. The paper includes a comparison of the physical test results to the results from several independent numerical models based on linear potential flow, fully nonlinear potential flow, and the Reynolds-averaged Navier–Stokes (RANS) equations. A high correlation between physical and numerical test results is shown. The physical test results are very suitable for numerical model validation and are public as a benchmark dataset.

42 ENGINEERING↗