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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 37 records · Page 2

Using Machine Learning to Generate a GISS ModelE Calibrated Physics Ensemble (CPE)

A neural network (NN) surrogate of the NASA GISS ModelE atmosphere (version E3) is trained on a perturbed parameter ensemble (PPE) spanning 45 physics parameters and 36 outputs. The NN is leveraged in a Markov Chain Monte Carlo (MCMC) Bayesian parameter inference framework to generate a second posterior constrained ensemble coined a “calibrated physics ensemble,” or CPE. The CPE members are characterized by diverse parameter combinations and are, by definition, close to top-of-atmosphere radiative balance, and must broadly agree with numerous hydrologic, energy cycle and radiative forcing metrics simultaneously. Global observations of numerous cloud, environment, and radiation properties (provided by global satellite products) are crucial for CPE generation. The inference framework explicitly accounts for discrepancies (or biases) in satellite products during CPE generation. We demonstrate that product discrepancies strongly impact calibration of important model parameter settings (e.g., convective plume entrainment rates; fall speed for cloud ice). Structural improvements new to E3 are retained across CPE members (e.g., stratocumulus simulation). Notably, the framework improved the simulation of shallow cumulus and Amazon rainfall while not degrading radiation fields, an upgrade that neither default parameters nor Latin Hypercube parameter searching achieved. Analyses of the initial PPE suggested several parameters were unimportant for output variation. However, many “unimportant” parameters were needed for CPE generation, a result that brings to the forefront how parameter importance should be determined in PPEs. From the CPE, two diverse 45-dimensional parameter configurations are retained to generate radiatively-balanced, auto-tuned atmospheres that were used in two E3 submissions to CMIP6.

54 ENVIRONMENTAL SCIENCES↗

Bayesian calibration of the Community Land Model using surrogates

We present results from the Bayesian calibration of hydrological parameters of the Community Land Model (CLM), which is often used in climate simulations and Earth system models. A statistical inverse problem is formulated for three hydrological parameters, conditional on observations of latent heat surface fluxes over 48 months. Our calibration method uses polynomial and Gaussian process surrogates of the CLM, and solves the parameter estimation problem using a Markov chain Monte Carlo sampler. Posterior probability densities for the parameters are developed for two sites with different soil and vegetation covers. Our method also allows us to examine the structural error in CLM under two error models. We find that surrogate models can be created for CLM in most cases. The posterior distributions are more predictive than the default parameter values in CLM. Climatologically averaging the observations does not modify the parameters' distributions significantly. The structural error model reveals a correlation time-scale which can be used to identify the physical process that could be contributing to it. While the calibrated CLM has a higher predictive skill, the calibration is under-dispersive.

54 ENVIRONMENTAL SCIENCES↗

Bayesian Calibration of the Community Land Model using Surrogates

We present results from the Bayesian calibration of hydrological parameters of the Community Land Model (CLM), which is often used in climate simulations and Earth system models. A statistical inverse problem is formulated for three hydrological parameters, conditioned on observations of latent heat surface fluxes over 48 months. Our calibration method uses polynomial and Gaussian process surrogates of the CLM, and solves the parameter estimation problem using a Markov chain Monte Carlo sampler. Posterior probability densities for the parameters are developed for two sites with different soil and vegetation covers. Our method also allows us to examine the structural error in CLM under two error models. We find that accurate surrogate models can be created for CLM in most cases. The posterior distributions lead to better prediction than the default parameter values in CLM. Climatologically averaging the observations does not modify the parameters’ distributions significantly. The structural error model reveals a correlation time-scale which can potentially be used to identify physical processes that could be contributing to it. While the calibrated CLM has a higher predictive skill, the calibration is under-dispersive.

Bayesian calibration↗

Study of Material Consolidation at Higher Throughput Parameters in Selective Laser Melting of Inconel 718

Selective Laser Melting (SLM) is a powder bed fusion additive manufacturing process used increasingly in the aerospace industry to reduce the cost, weight, and fabrication time for complex propulsion components. SLM stands poised to revolutionize propulsion manufacturing, but there are a number of technical questions that must be addressed in order to achieve rapid, efficient fabrication and ensure adequate performance of parts manufactured using this process in safety-critical flight applications. Previous optimization studies for SLM using the Concept Laser M1 and M2 machines at NASA Marshall Space Flight Center have centered on machine default parameters. The objective of this work is to characterize the impact of higher throughput parameters (a previously unexplored region of the manufacturing operating envelope for this application) on material consolidation. In phase I of this work, density blocks were analyzed to explore the relationship between build parameters (laser power, scan speed, hatch spacing, and layer thickness) and material consolidation (assessed in terms of as-built density and porosity). Phase II additionally considers the impact of post-processing, specifically hot isostatic pressing and heat treatment, as well as deposition pattern on material consolidation in the same higher energy parameter regime considered in the phase I work. Density and microstructure represent the "first-gate" metrics for determining the adequacy of the SLM process in this parameter range and, as a critical initial indicator of material quality, will factor into a follow-on DOE that assesses the impact of these parameters on mechanical properties. This work will contribute to creating a knowledge base (understanding material behavior in all ranges of the AM equipment operating envelope) that is critical to transitioning AM from the custom low rate production sphere it currently occupies to the world of mass high rate production, where parts are fabricated at a rapid rate with confidence that they will meet or exceed all stringent functional requirements for spaceflight hardware. These studies will also provide important data on the sensitivity of material consolidation to process parameters that will inform the design and development of future flight articles using SLM.

Prater, Tracie↗

Weight and cost estimating relationships for heavy lift airships

Weight and cost estimating relationships, including additional parameters that influence the cost and performance of heavy-lift airships (HLA), are discussed. Inputs to a closed loop computer program, consisting of useful load, forward speed, lift module positive or negative thrust, and rotors and propellers, are examined. Detail is given to the HLA cost and weight program (HLACW), which computes component weights, vehicle size, buoyancy lift, rotor and propellar thrust, and engine horse power. This program solves the problem of interrelating the different aerostat, rotors, engines and propeller sizes. Six sets of 'default parameters' are left for the operator to change during each computer run enabling slight data manipulation without altering the program.

Gray, D. W.↗

Collimator design for a dedicated molecular breast imaging-guided biopsy system: Proof-of-concept

Purpose: Molecular breast imaging (MBI) is a dedicated nuclear medicine breast imaging modality that employs dual-head cadmium zinc telluride (CZT) gamma cameras to functionally detect breast cancer. MBI has been shown to detect breast cancers otherwise occult on mammography and ultrasound. Currently, a MBI-guided biopsy system does not exist to biopsy such lesions. Our objective was to consider the utility of a novel conical slant-hole (CSH) collimator for rapid (<1 min) and accurate monitoring of lesion position to serve as part of a MBI-guided biopsy system. Methods: An initial CSH collimator design was derived from the dimensions of a parallel-hole collimator optimized for MBI performed with dual-head CZT gamma cameras. The parameters of the CSH collimator included the collimator height, cone slant angle, thickness of septa and cones of the collimator, and the annular areas exposed at the base of the cones. These parameters were varied within the geometric constraints of the MBI system to create several potential CSH collimator designs. The CSH collimator designs were evaluated using Monte Carlo simulations. The model included a breast compressed to a thickness of 6 cm with a 1-cm diameter lesion located 3 cm from the collimator face. The number of particles simulated was chosen to represent the count density of a low-dose, screening MBI study acquired with the parallel-hole collimator for 10 min after a {approx}150 MBq (4 mCi) injection of Tc-99m sestamibi. The same number of particles was used for the CSH collimator simulations. In the resulting simulated images, the count sensitivity, spatial resolution, and accuracy of the lesion depth determined from the lesion profile width were evaluated. Results: The CSH collimator design with default parameters derived from the optimal parallel-hole collimator provided 1-min images with error in the lesion depth estimation of 1.1 {+-} 0.7 mm and over 21 times the lesion count sensitivity relative to 1-min images acquired with the current parallel-hole collimator. Sensitivity was increased via more vertical cone slant angles, larger annular areas, thinner cone walls, shorter cone heights, and thinner radiating septa. Full width at half maximum trended in the opposite direction as sensitivity for all parameters. There was less error in the depth estimates for less vertical slant angles, smaller annular areas, thinner cone walls, cone heights near 1 cm, and generally thinner radiating septa. Conclusions: A Monte Carlo model was used to demonstrate the feasibility of a CSH collimator design for rapid biopsy application in molecular breast imaging. Specifically, lesion depth of a 1-cm diameter lesion positioned in the center of a typical breast can be estimated with error of less than 2 mm using circumferential count profiles of images acquired in 1 min.

60 APPLIED LIFE SCIENCES↗

TU-FG-209-04: Testing of Digital Image Receptors Using AAPM TG-150’s Draft Recommendations - Investigating the Impact of Different Processing Parameters

Purpose: To evaluate implementation of AAPM TG-150’s draft recommendations via a parameter study for testing the performance of digital image receptors. Methods: Flat field images were acquired from 9 calibrated digital image receptors associated with 9 new portable digital radiography systems (Carestream Health, Inc.) based on the draft recommendations and manufacturer-specified calibration conditions (set of 4 images at input detector air kerma ranging from 1 to 25 µGy). Effects of exposure response function (linearized and logarithmic), ‘Presentation Intent Type’ (‘For Processing’ and ‘For Presentation’), detector orientation with respect to the anode-cathode axis (4 orientations; 900 rotations per iteration), different ROI sizes (5×5–40×40 mm{sup 2}) and elimination of varying dimensions of image border (0 mm i.e., without boundary elimination to 150 mm) on signal, noise, signal-to-noise ratio (SNR) and the associated nonuniformities were evaluated. Images were analyzed in Matlab and quantities were compared using ANOVA. Results: Signal, noise and SNR values averaged over 9 systems with default parameter values in draft recommendations were 4837.2±139.4, 19.7±0.9 and 246.4±10.1 (mean ± standard deviation), respectively (at input detector air kerma: 12.5 µGy). Signal, noise and SNR showed characteristic dependency on exposure response function and on ‘Presentation Intent Type’. These values were not affected by ROI size and detector orientation, but analysis showed that eliminating the edge pixels along the boundary was required for the noise parameter (coefficient of variation range for noise: 72%–106% and 3%–4% without and with boundary elimination; respectively). Local and global nonuniformities showed a similar dependence on the need for boundary elimination. Interestingly, computed non-uniformities showed agreement with manufacturer-reported values except for noise non-uniformities in two units; artifacts were seen in images from these two units highlighting the importance of independent evaluations. Conclusion: The effect of different parameters on performance characterization of digital image receptors was evaluated based on TG-150’s draft recommendations.

60 APPLIED LIFE SCIENCES↗

Maxine Onsite: Estimating Dose from Chronic Atmospheric Radioactive Releases

Maxine Onsite: Developed to estimate dose to individuals who are working onsite but are not site employees. Follows the methodologies discussed in US NRC Regulatory Guides 1.109 and 1.111 to determine dose from a chronic atmospheric release. Determines the dose given relative air concentrations and deposition concentrations as input. We look at four locations onsite that may be accessed by members of the public. To show compliance with the EPA and DOE public dose limit of 10 mrem/yr, determining who is a member of the public or a worker onsite is necessary. SRS has defined a member of the public for NESHAPS and DOE O 458.1. Maxine Onsite runs on Microsoft Windows Operating System through a Microsoft Excel spreadsheet. Input from the user includes parameters that are variable such as air concentrations, and fixed, such as distance to the receptor and elemental iodine fraction. Maxine Onsite was developed from Maxine which is a program meant to calculate dose to the MEI via three pathways, external, inhalation, and ingestion. Maxine Onsite is meant for looking at the exposure through the external and inhalation pathways only, no local food production onsite. The ways that Maxine Onsite is used to calculate the dose to the MEI includes the following: - Determining the respective air concentration values at each location using distances from the release stack; - Breathing rates for the MEI; - Determining the amount of time the MEI is outside; - Determining the plume travel time. The following relative air and ground deposition values for proper execution of the spreadsheet come from MAXDOSE-SR and are needed to accurately determine the dose to the MEI: relative air concentration, relative air concentration decayed by 2.26 days, relative air concentration decayed and depleted for 8 days, and relative deposition. Test cases were designed, developed, and executed to determine the accuracy of Maxine Onsite, which were verified additionally through hand calculations. Several changes were made for testing, including varying air concentrations, distances, breathing rates, and shielding factors. Each test case was then verified through hand calculations to assure the accuracy of the calculated doses. The results from the test cases, as well as the default parameters, can be used for benchmarking Maxine Onsite in the future. Maxine Onsite performs as expected and produces correct and accurate results at each of the different locations onsite (TRL, B-Area Barracks, SRELCC, and Gunsite 51) for varying test cases. The input required by the user is minimal and includes the results of the dose to the MEI on the first page for ease of access. Future plans for Maxine Onsite include adding in the ingestion pathway and adding in atmospheric dispersion estimates to the spreadsheet.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Coupling localized Noah-MP-Crop model with the WRF model improved dynamic crop growth simulation across Northeast China

Croplands play a critical role in regulating the energy and moisture exchanges between the land surface and atmosphere. However, the interactions between cropland and climate are usually poorly represented due to a lack of detailed representation in crop types and field management. Here, we coupled the Noah-MP-Crop model with the state-of-the-art Weather Research and Forecasting (WRF) model to explore and evaluate the crop growth dynamics in response to climate variations across Northeast China. The default parameters of the crop model were not exactly suitable for the agricultural ecosystems in Northeast China. The detailed cropland distribution, and crop phenology parameters including growing degree days (GDD) and planting (harvesting) date were first created using multi-source remote sensing products and reanalysis data, and was then successfully used to simulate the growth and yield for corn and soybean and associated energy exchanges. We also optimized and calibrated other crop parameters using the time-series of the Moderate Resolution Imaging Spectroradiometer (MODIS) land surface products. The modified crop model substantially improved the simulation of crop growth, plant physiology, and biomass accumulation for both corn and soybean. Coupling the localized dynamic crop model into the WRF led to considerable decreases in the simulated mean-absolute-errors (MAEs) and biases of the leaf area index, evapotranspiration, and gross primary production compared with the MODIS observed values. Compared with the statistical yield from each province, the modified crop model underestimated the corn yield from 11.1% to 48.6%, whereas overestimated the soybean yield from 16.5% to 162.6%.

54 ENVIRONMENTAL SCIENCES↗

ELSI: A unified software interface for Kohn–Sham electronic structure solvers

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. As a result, comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

54 Fe neutron elastic and inelastic scattering differential cross sections from 2–6 MeV

Measurements of neutron elastic and inelastic scattering cross sections from 54 Fe were performed for nine incident neutron energies between 2 and 6 MeV. Measured differential scattering cross sections are compared to those from previous measurements and the ENDF, JENDL, and JEFF data evaluations. TALYS calculations were performed and modifications of the default parameters are found to better describe the experimental cross sections. A spherical optical model treatment is generally adequate to describe the cross sections in this energy region; however, in 54 Fe the direct coupling is found to increase suddenly above 4 MeV and requires an increase in the DWBA deformation parameter by approximately 25%. Furthermore, this has little effect on the elastic scattering differential cross sections but makes a significant improvement in both the strength and shape of the inelastic scattering angular distribution, which are found to be very sensitive to the size and extent of the surface absorption region.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

An evaluation of in vivo models for toxicokinetics of hexavalent chromium in the stomach

Hexavalent chromium (Cr6) is a drinking water contaminant that has been detected in most of the water systems throughout the United States. In 2-year drinking water bioassays, the National Toxicology Program (NTP) found clear evidence of carcinogenic activity in male and female rats and mice. Because reduction of Cr6 to trivalent chromium (Cr3) is an important detoxifying step in the gastrointestinal (GI) tract prior to systemic absorption, models have been developed to estimate the extent of reduction in humans and animals. The objective of this work was to use a revised model of ex vivo Cr6 reduction kinetics in gastric juice to analyze the potential reduction kinetics under in vivo conditions for mice, rats and humans. A published physiologically-based pharmacokinetic (PBPK) model was adapted to incorporate the new reduction model. This paper focuses on the toxicokinetics of Cr6 in the stomach compartment, where most of the extracellular Cr6 reduction is believed to occur in humans. Within the range of doses administered by the NTP bioassays, neither the original nor revised models predict saturation of stomach reducing capacity to occur in vivo if applying default parameters. However, both models still indicate that mice exhibit the lowest extent of reduction in the stomach, meaning that a higher percentage of the Cr6 dose may escape stomach reduction in that species. Similarly, both models predict that humans exhibit the highest extent of reduction at low doses. - Highlights: • We outline a new in vivo model for hexavalent chromium reduction in the stomach. • We examine in vivo reduction for mice, rats, and humans under varying conditions. • Species differences in toxicokinetics may explain susceptibility. • We show that a simplified stomach reduction model is adequate for extrapolation. • Internal dose uncertainties still exist.

60 APPLIED LIFE SCIENCES↗

Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix

Diffraction (X-ray, neutron and electron) and electron cryo-microscopy are powerful methods to determine three-dimensional macromolecular structures, which are required to understand biological processes and to develop new therapeutics against diseases. The overall structure-solution workflow is similar for these techniques, but nuances exist because the properties of the reduced experimental data are different. Software tools for structure determination should therefore be tailored for each method. Phenix is a comprehensive software package for macromolecular structure determination that handles data from any of these techniques. Tasks performed with Phenix include data-quality assessment, map improvement, model building, the validation/rebuilding/refinement cycle and deposition. Each tool caters to the type of experimental data. The design of Phenix emphasizes the automation of procedures, where possible, to minimize repetitive and time-consuming manual tasks, while default parameters are chosen to encourage best practice. A graphical user interface provides access to many command-line features of Phenix and streamlines the transition between programs, project tracking and re-running of previous tasks.

59 BASIC BIOLOGICAL SCIENCES↗

Measurement of 139 La(p,x) cross sections from 35–60 MeV by stacked-target activation

A stacked-target of natural lanthanum foils (99.9119% 139 La) was irradiated using a 60 MeV proton beam at the LBNL 88-Inch Cyclotron. 139 La(p,x) cross sections are reported between 35–60 MeV for nine product radionuclides. The primary motivation for this measurement was the need to quantify the production of 134 Ce. As a positron-emitting analogue of the promising medical radionuclide 225 Ac, 134 Ce is desirable for in vivo applications of bio-distribution assays for this emerging radio-pharmaceutical. Finally, the results of this measurement were compared to the nuclear model codes TALYS, EMPIRE and ALICE (using default parameters), which showed significant deviation from the measured values.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

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↗

TEMPEST (Thermo-Electric Model for Powering Energy Storage Technologies)

NREL's TEMPEST model combines electrical and thermal modeling for residential-scale battery systems. The model and default parameters are based off of two common commercial residential batteries. Key inputs to the model include house load, temperature of the battery location, and the solar profile. The key output of the TEMPEST model is the battery profile and internal battery temperature. If internal battery temperature exceeds limits, a derating will occur and this will be reflected in the battery profile. In addition to thermal modeling, the TEMPEST model uses realistic operating principals that are common in today's residential batteries. Mainly, the TEMPEST model incorporates "modes" of operation that constrain battery setpoint based on house load, solar output, and state of charge. The TEMPEST model can be used to analyze the effect of battery temperature, deratings, and mode setpoints on utility network loading and customer bills.

Blonsky, Michael↗

Verification of EPA's ''Preliminary Remediation Goals for radionuclides'' (PRG) electronic calculator

The U.S. Environmental Protection Agency (EPA) requested an external, independent verification study of their updated “Preliminary Remediation Goals for Radionuclides” (PRG) electronic calculator. The calculator provides PRGs for radionuclides that are used as a screening tool at Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) and Resource Conservation and Recovery Act (RCRA) sites. These risk-based PRGs establish concentration limits under specific exposure scenarios. The purpose of this verification study is to determine that the calculator has no inherit numerical problems with obtaining solutions as well as to ensure that the equations are programmed correctly. There are 167 equations used in the calculator. To verify the calculator, all equations for each of seven receptor types (resident, construction worker, outdoor and indoor worker, recreator, farmer, and composite worker) were hand calculated using the default parameters. The same four radionuclides (Am-241, Co-60, H-3, and Pu-238) were used for each calculation for consistency throughout.

54 ENVIRONMENTAL SCIENCES↗

An update to the computation of the Goudsmit-Saunderson distribution in MCNP® version 6.2

To demonstrate how the number of terms used to compute the Goudsmit- Saunderson distribution impacts results, we study a thin foil problem where the outgoing angular distribution is observed for 20-MeV electrons. The foil thickness is roughly 1.5 times the default substep size for a 20-MeV electron in gold ( 2.8e -3 cm). Therefore, for the default substep size, electrons are guaranteed to undergo at least one collision before encountering a boundary (at which point an approximation is applied). In theory, one can improve the accuracy of the MCNP6.2 electron transport method by reducing the substep size. However, one must assume that the underlying data are valid. We show that when a user reduces the substep size, the angular distribution observed is different than expected, the primary reason being that the underlying data were not computed using a sufficient number of terms. We also show that the distribution is recovered when the number of terms is increased from hundreds to thousands. Here, we showed that stabilizing the underlying angular deflection distributions used in transport improves simulation results, particularly when default parameters are adjusted such that the substep size is reduced. Stabilization is achieved by adding more terms when computing the Goudsmit-Sanderson distribution.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗