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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

Release of Evaluated 235 U(n,f) Average Prompt Fission Neutron Multiplicities Including the CGMF Model

This report documents an evaluation of the average prompt fission neutron multiplicity, $\overline{v}_p$, of 235 U from 200 keV to 15 MeV that is a potential release candidate for the upcoming U.S. nuclear data library, ENDF/B-VIII.1. This evaluation had to be re-done from "scratch", as the input to the $\overline{v}_p$ evaluation of the previous library, ENDF/B-VIII.0, was lost. That means that all available experimental data were re-analyzed and uncertainties were re-estimated. Another major difference to ENDF/B-VIII.0 is that this evaluation includes model information from the Hauser-Feshbach fission fragment decay code CGMF, while ENDF/B-VIII.0 is based purely on experimental data. CGMF links several fission quantities with each other; $\overline{v}_p$ is predicted by assumptions made on, e.g., pre-neutron emission yields as a function of mass, the total kinetic energy, or spin and parity of fission fragments. This allows to perform two types of validation for the new 235 U $\overline{v}_p$: On the one hand, one can employ evaluated CGMF parameters obtained from fitting to experimental 235 U $\overline{v}_p$ to predict yields as a function of mass, the average total kinetic energy, or the mean energy of the prompt fission neutron spectrum. These model-predicted values can then be compared to experimental and evaluated data. The model-predicted fission-observable values using evaluated parameters obtained here are reasonably close to experimental data indicating the evaluated 235 U(n,f) $\overline{v}_p$ are physical. On the other hand, one can validate 235 U $\overline{v}_p$ with respect to integral responses such as fast ICSBEP critical assemblies or LLNL pulsed spheres. LLNL pulsed-sphere neutron-leakage spectra are minimally impacted by the new 235 U $\overline{v}_p$ as these experimental data are shape data and the $\overline{v}_p$ would mostly lead to a change in normalization of the data as the spheres are relatively thin (0.7 and 1.5 mean-free path) and, thus, mostly depend on 235 U $\overline{v}_p$ from 12-15 MeV. The change in the predicted effective neutron multiplication factor, k eff , of selected ICSBEP critical assemblies, however, is large compared to values using ENDF/B-VIII.0 and experimental k eff : The average bias is 108 pcm across all studied k eff values versus 12 pcm for ENDF/B-VIII.0. A reasonable performance in simulating keff (mean bias of 14 pcm) can be retained by tweaking 235 U $\overline{v}_p$ from 3-5 MeV, and combining it with a recent 235 U PFNS evaluation that is also a ENDF/B-VIII.1 release candidate.

235U↗
DOE OSTI2025

Compilation of Experimental Yield Data for Spontaneous Fission of 252 Cf

We present a comprehensive compilation and curation of experimental fission yield (FY) data for the spontaneous fission of 252 Cf, extracted from the EXFOR database. The compilation follows a structured methodology developed for prior compilations of neutron-induced fission yields, and incorporates both independent (IFY) and cumulative (CFY) yields. A total of 62 datasets were reviewed, with entries spanning from 1955 to 2021. A significant portion of the literature reports pre-neutron emission yields, which were excluded from the present compilation due to limitations in format compatibility. Each accepted dataset was processed into a standardized JSON format, including metadata, uncertainties, and bibliographic references. Where available, decay radiation information was used to update the FY data using the latest ENSDF evaluations; 237 data points were corrected accordingly. These corrections are fully traceable and preserve original values. The result is a curated dataset suitable for use in nuclear data evaluations. This work is part of an ongoing effort to modernize the handling of FY data and provide evaluators with high-quality, machine-readable experimental inputs

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Energy transport analysis of NSTX plasmas with the TGLF turbulent and NEO neoclassical transport models

This work presents a study of plasma transport at low aspect ratio on the National Spherical Torus Experiment tokamak, where the turbulent and neoclassical energy fluxes calculated by the quasilinear Trapped Gyro Landau Fluid (TGLF) model and the multi species drift-kinetic Neoclassical solver (NEO) are validated against experimental data. The turbulent energy transport of two plasma discharges, one in the L-mode confinement regime and another in the H-mode regime, is dominated by electrostatic drift-wave instabilities, while the ion heat transport has a significant neoclassical contribution. The data analysis workflow is described in detail to understand how the variations of mapping and fitting of experimental data affect the power balance solution and subsequent flux-matching plasma profile predictions with the TGYRO solver. On average, the predicted plasma profiles are consistent with experimental data. However, the solutions are sensitive to various input parameters, including boundary conditions, and the electron-ion coupling. Linear gyrokinetic stability analysis demonstrates close agreement of the real frequencies of unstable modes between TGLF and CGYRO gyrokinetic simulations, but higher growth rates are predicted by TGLF, especially for the H-mode case. Estimates of the low-k modes' contributions to the total flux are consistent with linear stability analysis and the E × B suppression of turbulence in TGLF simulations with the SAT1 saturation model, while the SAT2 saturation model over-predicts the low-k modes' contribution in the H-mode case. Moreover, the results with SAT1 model are consistent with power balance analysis, which indicates only neoclassical ion energy fluxes inside ρ < 0.4 in the L-mode case and $\rho \unicode{x2A7D} 0.7$ in the H-mode case. The presence of multi-scale turbulence and ion-scale driven zonal flow mixing effects are also observed in TGLF scans of the electron turbulent heat flux over a range of temperature gradients and the electron-ion temperature ratio, which could explain the strong model sensitivity to variations of input parameters.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Embedded Error Bayesian Calibration of Thermal Decomposition of Organic Materials

Organic materials are an attractive choice for structural components due to their light weight and versatility. However, because they decompose at low temperatures relative to tradiational materials they pose a safety risk due to fire and loss of structural integrity. To quantify this risk, analysts use chemical kinetics models to describe the material pyrolysis and oxidation using thermogravimetric analysis. This process requires the calibration of many model parameters to closely match experimental data. Previous efforts in this field have largely been limited to finding a single best-fit set of parameters even though the experimental data may be very noisy. Furthermore the chemical kinetics models are often simplified representations of the true de- composition process. The simplification induces model-form errors that the fitting process cannot capture. In this work we propose a methodology for calibrating decomposition models to thermogravimetric analysis data that accounts for uncertainty in the model-form and experimental data simultaneously. The methodology is applied to the decomposition of a carbon fiber epoxy composite with a three-stage reaction network and Arrhenius kinetics. The results show a good overlap between the model predictions and thermogravimetric analysis data. Uncertainty bounds capture devia- tions of the model from the data. The calibrated parameter distributions are also presented. In conclusion, the distributions may be used in forward propagation of uncertainty in models that leverage this material.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Validation of the SCEPTRE Boltzmann-CSD Solver

A new Boltzmann-CSD solver has been developed within the SCEPTRE radiation-transport code, based on the 1st-order form of the transport equation, using discontinuous finite elements in space and energy and discrete ordinates in angle. The Boltzmann-CSD solver has been validated against experimental data for electron energy deposition distributions and for electron emission spectra. Comparison of the calculated results with experimental data shows excellent agreement for many of the test configurations and reasonable agreement for other test configurations. The tests have also been modeled with the ITS Monte Carlo code, which also shows excellent to reasonable agreement with the SCEPTRE results and experimental data. The SCEPTRE Boltzmann-CSD solver relies on electron cross sections generated by the legacy CEPXS code, which currently is limited to electron-only Boltzmann-CSD cross sections. Performing full electron-photon radiation transport with the Boltzmann-CSD solver will require further development in the cross section generating code. For the energy- deposition calculations, neglecting photon transport results in at most about 5% overprediction of the energy deposition for high-energy electrons on high-Z targets, and relatively insignificant difference for the other test configurations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Machine Learning Potentials with the Iterative Boltzmann Inversion: Training to Experiment

Methodologies for training machine learning potentials (MLPs) with quantum-mechanical simulation data have recently seen tremendous progress. Experimental data have a very different character than simulated data, and most MLP training procedures cannot be easily adapted to incorporate both types of data into the training process. Here, we investigate a training procedure based on iterative Boltzmann inversion that produces a pair potential correction to an existing MLP using equilibrium radial distribution function data. By applying these corrections to an MLP for pure aluminum based on density functional theory, we observe that the resulting model largely addresses previous overstructuring in the melt phase. Interestingly, the corrected MLP also exhibits improved performance in predicting experimental diffusion constants, which are not included in the training procedure. The presented method does not require autodifferentiating through a molecular dynamics solver and does not make assumptions about the MLP architecture. Our results suggest a practical framework for incorporating experimental data into machine learning models to improve the accuracy of molecular dynamics simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

On the applicability of the Redlich-Kister framework for viscosity estimation of molten halide salt mixtures

For molten halide salt mixtures already being utilized or under consideration for carbon-free energy production systems, it is crucial that their viscosity is well understood so that system thermal hydraulics can be reliably assessed. Because of the difficulty in accurately measuring molten halide viscosity and the sheer size of the matrix of possible higher order salt mixtures that may be of interest to the energy industry, there are several gaps in the quantified understanding of molten halide viscosity across this matrix. As such, both first-principles and semi-empirical modeling techniques may be crucial for rapidly assessing this broad, complex compositional domain. Herein, the Redlich-Kister framework is applied to assess the feasibility of broadly interpolating and estimating the viscosity of several pseudobinary and pseudoternary molten halide salt systems that may be of key interest to the energy industry. The framework is based on the assumption that an ideal component and a nonideal component collectively describe the viscosity as a function of composition and temperature for a given molten halide system. Three different ideal models were considered for the ideal component, including Grunburg-Nissan, Katti-Chaudhri, and Gambill methods. Regarding the pseudobinary interpolations, the Redlich-Kister models with either the Grunburg-Nissan or Katti-Chaudhri models as the ideal component resulted in either highly (average error less than 5%) or reasonably (average error less than 15%) accurate interpolations of pseudobinary halide viscosity; BeF 2 - or UF 4 -bearing salts tended to result in reasonably accurate interpolations, whereas other pseudobinary mixtures tended to show high accuracy. Regarding the pseudoternary extrapolations, the Redlich-Kister framework shows reasonable success at estimating the extent to which a pseudoternary system may indicate deviations from ideal Grunburg-Nissan mixing, where discrepancies with comparative experimental data generally stay within 30%. Finally, the primary reasons identified for such discrepancies are (1) inaccuracy in the underlying experimental data, (2) different complexation behavior in the higher order systems compared to the pseudobinary subsystems, and (3) extrapolation into temperatures too far out of the domain, which is valid for the underlying experimental data feeding the Redlich-Kister model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Data Analytics for Catalysis Predictions: Are We Ready Yet?

Catalysis informatics has received tremendous attention in recent years as a tool to design catalysts and discover unique descriptors that capture the relationships between chemical properties and catalytic performance. One of the stop-gaps in understanding catalytic effects, which is often ignored and limits the deployment of data science tools, relates to the lack of uniform data. The catalytic cleavage of C–X (X= H, C, N, and O) bonds is relevant to many fundamental catalytic processes. In this Perspective, we performed data analytics on four groups of C–X cleavage reactions that are common in production, upcycling, or reactive separation: the C–C cleavage in cyclopropyl alcohol, the C–H cleavage in hydroacylation reactions, the C–O cleavage in β-O-4 linkages, and the C–N cleavage in amides, using experimental data collected from the literature to understand their underlying correlations. Experimental variables of high impact are identified for each reaction by dimensionality reduction methods. We highlight the urgent need for experimental data sets that include full details on the reaction conditions, such as reagent concentration, reaction temperature, or time in machine-readable forms. We discuss the potential improvement of the data of these reactions and promising approaches such as autonomous experiments to fill the gaps in unbiased experimental data. Finally, we also address the early stage consideration of separation aspects in the experimental design of efficient catalytic systems for these fundamental examples of chemical reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Deep-freeze graph training for latent learning

Scientific and engineering advances are primarily driven by multi-tier conceptual constructs and conditional theoretical frameworks. The theories allow predictions of hypothetical system responses, given a set of approximate conditions (ranges of applicability) imposed on latent parameters that cannot be measured directly. Learning to estimate the latent variables (Latent Learning) helps to pinpoint the anticipated range-edge anomalies and improves the confidence in interpretation, interpolation and extrapolation of limited experimental data. Due to high dimensionality and extreme non-linearity of the materials science problems, very large datasets are typically required for conventional data-driven model development. The vital experimental data collection, particularly on microstructural phases, is very challenging, which makes it difficult to compile a high-quality database. Incorporation of the domain knowledge into the computational graph structure, initialization and optimization processes presents a viable mechanism for developing accurate models, with limited datasets. Furthermore, this study successfully utilized the approach to build the Deep Freeze Graph (DeepFreG) by mapping known causality relationships and by digitizing empirical domain knowledge for Latent Learning (LL), with specific applications in materials science.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Cross section of neutrons from the H 2 ( n , 2 n ) reaction at E n = 15 MeV

In this work, the double-differential cross section of the deuteron breakup reaction 2 H(n, 2n) has been studied experimentally with a neutron beam energy of 15 MeV. Special attention has been devoted to estimation of background condition and multiple scattering effect in the scattering sample. Experimental data have been compared with models based on phase-space approximation used in the ENDF/B-VIII.0 data library and in the MCNP neutron transport code, as well as with rigorous model based on Faddeev equations used for cross section evaluations in JENDL data library. It was found that experimental data are better reproduced by Faddeev model, however, the model overestimates data in the low-energy region of the neutron spectrum (<4 MeV)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Rate Equations for Reversible Disproportionation Reactions and Fitting to Time-Course Data

Integrated rate equations are straightforward to fit to experimental data to verify a proposed mechanism and to extract kinetic parameters. Such equations are derived for reversible disproportionation/comproportionation reactions with any set of initial concentrations. Extraction of forward and reverse rate constants from experimental data by fitting the rate law to the data is demonstrated for the disproportionation of 2,2,6,6-tetramethyl-1-piperidinyl-N-oxyl (TEMPO) under acidic conditions where the approach to equilibrium is observed.

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

Multiphase equation of state for Ta 2 O 5

A new equation of state for Ta 2 O 5 is presented. The EOS is constructed using the OpenSesame software and is referred to as SESAME 3530. The EOS uses a combination of density functional theory (DFT) calculations and experimental data. DFT calculations include cold curves and phonons of the solid phases, as well as DFT-based molecular dynamics simulations of the liquid phase. Experimental data includes isobaric, diamond anvil cell, and porous shock Hugoniot data. To fit the data, we create a multiphase EOS consisting of two solid phases and the liquid. Overall agreement with experimental data is shown, and we provide some suggestions for future experiments that could improve our knowledge of the phase diagram.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Toward Addressing the Challenge to Predict the Heat Capacities of RDX and HMX Energetic Materials

Availability of heat capacity as function of pressure and temperature is an essential prerequisite for development of a computational multiscale strategy capable to address the evolution of microstructure and energy release in advanced high energy density materials. In the case of 1,3,5-trinitro-1,3,5-triazinane (RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) systems as two of the most studied energetic materials, there are substantial gaps in experimental data, with available heat capacities values distributed only in a region close to standard ambient conditions. In this study we demonstrate how these major experimental limitations can be addressed in the case of the RDX and HMX systems based on the combined use of classical and quantum mechanical calculations. We show that by considering ideal gas properties evaluated using quantum mechanical methods, and residual properties obtained from molecular simulations using fully flexible atomistic force field models, excellent agreement can be obtained for the predicted heat capacities to the most recent experimental values. An important advantage of the current computational methodology is that it allows evaluation of both constant-volume and constant-pressure heat capacities for a broad interval of temperatures and pressures, which encompasses solid and liquid phases conditions. In the case of the solid α and γ phases of RDX and the β phase of HMX, the predicted results follow closely both the available experimental data at standard ambient conditions and the results obtained using density functional theory calculations at high pressures, a regime where experimental data are not available. A perspective to expand the current methodology is also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Excitation functions and isomeric cross-section ratios of (d,xn) reactions on 86 Sr

Excitation functions of the 86 Sr(d,n) 87m,87g Y, 86 Sr(d,2n) 86m,86g Y and 86 Sr(d,3n) 85m,85g Y reactions on enriched 86 Sr target were measured by the activation technique up to deuteron energies of 49 MeV. The isomeric cross-section ratios as a function of projectile energy were deduced from the measured data for 87m Y, 87g Y(cum), 86m Y, 86g Y(cum), 85m Y and 85g Y pairs for the same energy range. All measurements are reported for the first time. The experimental data were compared with the data from the TENDL library which is based on TALYS calculation with default parameters. No satisfactory agreement was observed. Nuclear model calculations were then performed using the codes TALYS and EMPIRE with some parameter adjustments, and compared with the experimental data. The quality of the agreement between experimental data and model calculations was numerically quantified. In general, the data as well as the isomeric cross-section ratios are partially reproduced by the model calculations, provided the input model parameters are properly chosen and the level structure of the product nucleus is thoughtfully considered.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Medium amplitude parallel superposition (MAPS) rheology. Part 2: Experimental protocols and data analysis

An experimental protocol is developed to directly measure the new material functions revealed by medium amplitude parallel superposition (MAPS) rheology. This protocol measures the medium amplitude response of a material to a simple shear deformation composed of three sine waves at different frequencies, revealing a rich dataset consisting of up to 19 measurements of the third-order complex modulus at distinct three-frequency coordinates. We discuss how the choice of input frequencies influences the features of the MAPS domain studied by the experiment. A polynomial interpolation method for reducing the bias of measured values from spectral leakage and reducing variance due to noise is discussed, including a derivation of the optimal range of amplitudes for the input signal. This leads to the conclusion that conducting the experiment in a stress-controlled fashion possesses a distinct advantage to the strain-controlled mode. The experimental protocol is demonstrated through measurements of the MAPS response of a model complex fluid: a surfactant solution of wormlike micelles. The resulting dataset is indeed large and feature-rich, while still acquired in a time comparable to similar medium amplitude oscillatory shear (MAOS) experiments. We demonstrate that the data represent measurements of an intrinsic material function by studying its internal consistency, compatibility with low-frequency predictions for Coleman–Noll simple fluids, and agreement with data obtained via MAOS amplitude sweeps. Finally, the data are compared to predictions from the corotational Maxwell model to demonstrate the power of MAPS rheology in determining whether a constitutive model is consistent with a material’s time-dependent response.

Lennon, Kyle R. (ORCID:0000000212515461)↗
DOE OSTI2024

Using GANs to predict milling stability from limited data

Milling is a key manufacturing process that requires the selection of operating parameters that provide efficient performance. However, the presence of chatter, a self-excited vibration causing poor surface finish and potential damage to the machine and cutting tool, makes it challenging to select the appropriate parameters. To predict chatter, stability maps are commonly used, but their generation requires expensive data, making it difficult to employ these maps in industry. Therefore, there is a pressing need for an approach that can accurately predict stability maps using limited experimental data. This study introduces the new Encoder GAN (EGAN) approach based on Generative Adversarial Networks (GANs) that predicts stability maps using limited experimental data. The approach consists of the encoder, generator, and discriminator subnetworks and uses the trained encoder and generator to predict the target stability map. This versatile method can be applied to various tool setups and can accurately predict stability maps with limited experimental data (five to 10 cutting tests) even when there is little information available for unknown parameters. In conclusion, the study evaluates the proposed approach using both numerical data and experiments and demonstrates its superior performance compared to state-of-the-art benchmarks.

42 ENGINEERING↗
DOE OSTI2022

Demonstration of RELAP5-3D for transient analysis of a dual coolant lead lithium fusion blanket concept

Our research aims to build a multiphysics framework for transient analysis of the Dual- Coolant Lead-Lithium (DCLL) blanket design of the proposed Fusion Nuclear Science Facility (FNSF) for all Onticipated Operational Occurrences (AOOs) using Reduced Order Models (ROMs). This paper presents an assessment of using RELAP5-3D for transient thermal-hydraulic blanket analysis of the DCLL design. Preliminary validation studies for the RELAP5-3D properties were conducted using a representative vertical flow loop model and a comparison study using experimental data from the thermal convection corrosion loops at ORNL. These studies inspected the thermal hydraulic response of Lead-Lithium Eutectic (PbLi) systems within the RELAP5-3D code; mainly pressure drop and heat transfer, as compared to analytical calculations and experimental data. The Magnetohydrodynamic (MHD) pressure drop effect for liquid metal under the effects of a uniform magnetic field was implemented into our models using an equivalent forms loss coefficient based on the phasic momentum equations. We verified our implementation of MHD pressure drop within RELAP5-3D using a systematic approach consisting of two studies. Models were developed to perform comparison studies based on experimental data from the Argonne Liquid metal EXperiment (ALEX) facility and the Magnetohydrodynamic PbLi Experiment (MaPLE) facility. Using the developed validation basis, we built a simplified DCLL channel model within RELAP5-3D, inspected MHD pressure drop and performed transient temperature analysis. The DCLL channel model used radial heating data from the International Thermonuclear Experimental Reactor (ITER) which was normalized to the FNSF design. Here, a representative startup transient was performed using a relative power curve from the initial ramp up of a long-term power pulse of the Tore Supra reactor. This study demonstrated that RELAP5-3D ROMs are capable of accurate transient analysis of the DCLL blanket. We have since utilized MCNP to develop heating profiles based on the FNSF design and are working toward implementing them into our DCLL model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗