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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

HTESP (High-throughput electronic structure package): A package for high-throughput ab initio calculations

High-throughput ab initio calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of extensive theoretical data through computations enables data-driven discovery by constructing machine learning and artificial intelligence models to predict novel compounds and forecast their properties. Efficient usage and extraction of data from these existing online material databases can accelerate the next stage materials discovery that targets different and more advanced properties, such as electron–phonon coupling for phonon-mediated superconductivity. However, extracting data from these databases, generating tailored input files for different ab initio calculations, performing such calculations, and analyzing new results can be demanding tasks. Here, in this work, we introduce a software package named “HTESP” (High-Throughput Electronic Structure Package) written in Python and Bash languages, which automates the entire workflow including data extraction, input file generation, calculation submission, result collection and plotting. Our HTESP will help speed up future computational materials discovery processes.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Electron- and proton-induced ionization of pyrimidine

This present work describes a quantum-mechanically based model of the electron- and proton-induced ionization of isolated pyrimidine molecules. The impact energies range from the target ionization threshold up to ~1 keV for electrons and from 10 keV up to 10 MeV for protons. The cross-section calculations are performed within the 1st Born approximation in which the ejected electron is described by a Coulomb wave whereas the incident and the scattered projectiles are both described by plane waves. The pyrimidine target is described using the Gaussian 09 software package. Furthermore, our theoretical predictions obtained are in good agreement with experimental absolute total cross sections, while large discrepancies are observed between existing semi-empirical models and the present calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

The International Land Model Benchmarking (ILAMB) System: Design, Theory, and Implementation

Abstract The increasing complexity of Earth system models has inspired efforts to quantitatively assess model fidelity through rigorous comparison with best available measurements and observational data products. Earth system models exhibit a high degree of spread in predictions of land biogeochemistry, biogeophysics, and hydrology, which are sensitive to forcing from other model components. Based on insights from prior land model evaluation studies and community workshops, the authors developed an open source model benchmarking software package that generates graphical diagnostics and scores model performance in support of the International Land Model Benchmarking (ILAMB) project. Employing a suite of in situ, remote sensing, and reanalysis data sets, the ILAMB package performs comprehensive model assessment across a wide range of land variables and generates a hierarchical set of web pages containing statistical analyses and figures designed to provide the user insights into strengths and weaknesses of multiple models or model versions. Described here is the benchmarking philosophy and mathematical methodology embodied in the most recent implementation of the ILAMB package. Comparison methods unique to a few specific data sets are presented, and guidelines for configuring an ILAMB analysis and interpreting resulting model performance scores are discussed. ILAMB is being adopted by modeling teams and centers during model development and for model intercomparison projects, and community engagement is sought for extending evaluation metrics and adding new observational data sets to the benchmarking framework.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Mountain Basin Controls on the Snow-to-Streamflow Signal: An AIC-Weighted Multiple Linear Regression Framework

A regression-based analysis quantifies how basin characteristics modulate the snow-to-streamflow signal. First, we use the ERA5-Land reanalysis gridded product (European Centre for Medium Range Weather Forecasts reanalysis 5 -Land component) for 4,655 hydrologic unit code - 10 (HUC10) mountain basins across the western United States (US) for water years 1987–2024. Linear regressions are performed for peak snow water equivalent (SWE) and annual streamflow for each mountain basin. Models use ordinary least squares in Python’s statsmodels package. After which, an Akaike Information Criterion (AIC)–weighted ensemble multiple linear regression (MLR) framework with 47 watershed traits is used to predict the linear regression coefficient of determination (r-squared) defining the ability of peak SWE to predict annual streamflow across all mountain basin. Predictor sets are constrained to avoid multicollinearity by excluding models with variance inflation factors (VIF) greater than 5. Mountain basin traits included in the MLR include seasonal climate, topography, vegetation type and structure, and bedrock geology. Accepted models are considered if their AIC is within 2.0 of the model with the minimum AIC, or best model. To compare predictor influence across acceptable models, we computed standardized regression coefficients. To evaluate structural redundancy among models, we constructed binary inclusion vectors for each acceptable model, denoting whether a predictor was present (1) or absent (0). Core predictor variables are defined as occurring in at least 67% of the acceptable models. For this regional analysis, only one model was found acceptable, with higher snow-to-streamflow translation (higher r-squared) occurring in colder mountain basins with higher relative winter precipitation, more snow accumulation and a lower fraction of annual precipitation that falls in the spring and summer. The second component of the data package uses previously published, high-resolution output from an integrated hydrological model of the East River watershed using the U.S. Geological Survey Groundwater and Surface water Flow model (GSFLOW, doi:10.15485/1998576). East River MLR expands upon the approach described above to explore the response of five streamflow metrics—annual streamflow, runoff efficiency, 7-day minimum flow, low-flow duration, and non-perennial stream fraction to snow system indicators including peak SWE, snow-covered area, snow disappearance date, and the fraction of basin area characterized by low-to-no snow, as well as seasonal precipitation and temperature, and annual hydrologic variables representing soil moisture, evapotranspiration (ET), the partitioning of incoming precipitation to evapotranspiration (ET/P), groundwater storage, and groundwater inflow to streams. MLR was done on all water years (P0: 1987-2024) and for each period as determined in the split analysis using pooled regression techniques (P1: 1987-2011 and P2: 2012-2024) to evaluate shifting predictor variable emphasis on streamflow generation. Results indicate that since 2012, peak SWE has lost statistical strength in its prediction of annual streamflow and runoff efficiency, and the indirect influence of spring temperature has emerged as critically important. Low-flow metrics remain largely influenced by soil moisture, vegetation water use and groundwater inflows with summer precipitation becoming a direct influence on minimum summer flow. Together, these data and Python-based analysis tools provide a framework for identifying the key watershed characteristics that control how streamflow responds to snow from year to year. The package also helps quantify uncertainty in statistical models and assess how snow–streamflow relationships vary across regions and over time. This dataset contains comma-separated values files (.csv), text files (.txt), python code files (.py), figure files (.png), and shapefiles (.cpg, .dbf, .prj, .sbn, .sbx, .shp, .xml). Further details on file contents and MLR execution can be found in the readme file and the FLMD files. Work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1975

Interactive image processing for meteorological applications at NASA/Goddard Space Flight Center

The meteorological data processing program at the space center is centered on the analysis of geostationary satellite data. Its objectives are to detect and predict severe storms, to improve short range and long range global numerical weather forecasting models, and to develop improved satellite systems. The Image Display and Manipulation System (IDAMS) for earth resources satellite data processing is described, as is the special purpose software package, METPAK, for performing meteorology operations on IDAMS. The Atmospheric and Oceanographic Information Processing System (AOIPS), a dual terminal multiprocessor is also described.

Billingsley, J. B.↗
NASA NTRS2019

Towards Urban Air Mobility: NASA’s Quadcopter Air Taxi Concept

Urban Air Mobility (UAM) is envisioned to be the future air transportation system over populated areas, where everything from small package delivery drones to passenger-carrying air taxis are able to interact safely and efficiently. The capacity of multi-rotor vehicles to perform vertical takeoff and landing (VTOL), together with their great maneuverability, make them an excellent choice for UAM aircraft. The accurate prediction of multirotor vehicles performance and acoustics is very challenging due to the unsteady and complex flows, as well as the aerodynamic interactions. By running high-fidelity computational fluid dynamics simulations on NASA supercomputers, researchers model the complex aerodynamics of multi-rotor flows, getting us closer to making UAM a reality.

Ventura Diaz, Patricia↗
DOE OSTI2015

Incorporating an advanced aerosol activation parameterization into WRF-CAM5: Model evaluation and parameterization intercomparison

Aerosol activation into cloud droplets is an important process that governs aerosol indirect effects. The advanced treatment of aerosol activation by Fountoukis and Nenes (2005) and its recent updates, collectively called the FN series, have been incorporated into a newly developed regional coupled climate-air quality model based on the Weather Research and Forecasting model with the physics package of the Community Atmosphere Model version 5 (WRF-CAM5) to simulate aerosol-cloud interactions in both resolved and convective clouds. The model is applied to East Asia for two full years of 2005 and 2010. A comprehensive model evaluation is performed for model predictions of meteorological, radiative, and cloud variables, chemical concentrations, and column mass abundances against satellite data and surface observations from air quality monitoring sites across East Asia. The model performs overall well for major meteorological variables including near-surface temperature, specific humidity, wind speed, precipitation, cloud fraction, precipitable water, downward shortwave and longwave radiation, and column mass abundances of CO, SO 2 , NO 2 , HCHO, and O 3 in terms of both magnitudes and spatial distributions. Larger biases exist in the predictions of surface concentrations of CO and NO x at all sites and SO 2 , O 3 , PM 2.5 , and PM 10 concentrations at some sites, aerosol optical depth, cloud condensation nuclei over ocean, cloud droplet number concentration (CDNC), cloud liquid and ice water path, and cloud optical thickness. Compared with the default Abdul-Razzack Ghan (2000) parameterization, simulations with the FN series produce ~107–113% higher CDNC, with half of the difference attributable to the higher aerosol activation fraction by the FN series and the remaining half due to feedbacks in subsequent cloud microphysical processes. With the higher CDNC, the FN series are more skillful in simulating cloud water path, cloud optical thickness, downward shortwave radiation, shortwave cloud forcing, and precipitation. Here, the model evaluation identifies several areas of improvements including emissions and their vertical allocation as well as model formulations such as aerosol formation, cloud droplet nucleation, and ice nucleation.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2011

Design, Development and Testing of the GMI Reflector Deployment Assembly

The GMI Reflector Deployment Assembly (RDA) is an articulating structure that accurately positions and supports the main reflector of the Global Microwave Imager (GMI) throughout the 3 year mission life. The GMI instrument will fly on the core Global Precipitation Measurement (GPM) spacecraft and will be used to make calibrated radiometric measurements at multiple microwave frequencies and polarizations. The GPM mission is an international effort managed by the National Aeronautics and Space Administration (NASA) to improve climate, weather, and hydrometeorological predictions through more accurate and frequent precipitation measurements1. Ball Aerospace and Technologies Corporation (BATC) was selected by NASA Goddard to design, build, and test the GMI instrument. The RDA was designed and manufactured by ATK Aerospace Systems Group to meet a number of challenging packaging and performance requirements. ATK developed a flight-like engineering development unit (EDU) and two flight mechanisms that have been delivered to BATC. This paper will focus on driving GMI instrument system requirements, the RDA design, development, and test activities performed to demonstrate that requirements have been met.

Guy, Larry↗
DOE OSTI2025

A framework to evaluate machine learning crystal stability predictions

The rapid adoption of machine learning in various scientific domains calls for the development of best practices and community agreed-upon benchmarking tasks and metrics. We present Matbench Discovery as an example evaluation framework for machine learning energy models, here applied as pre-filters to first-principles computed data in a high-throughput search for stable inorganic crystals. We address the disconnect between (1) thermodynamic stability and formation energy and (2) retrospective and prospective benchmarking for materials discovery. Alongside this paper, we publish a Python package to aid with future model submissions and a growing online leaderboard with adaptive user-defined weighting of various performance metrics allowing researchers to prioritize the metrics they value most. To answer the question of which machine learning methodology performs best at materials discovery, our initial release includes random forests, graph neural networks, one-shot predictors, iterative Bayesian optimizers and universal interatomic potentials. We highlight a misalignment between commonly used regression metrics and more task-relevant classification metrics for materials discovery. Accurate regressors are susceptible to unexpectedly high false-positive rates if those accurate predictions lie close to the decision boundary at 0 eV per atom above the convex hull. The benchmark results demonstrate that universal interatomic potentials have advanced sufficiently to effectively and cheaply pre-screen thermodynamic stable hypothetical materials in future expansions of high-throughput materials databases.

Riebesell, Janosh↗
NASA NTRS1989

Detailed design of a Ride Quality Augmentation System for commuter aircraft

The design of a Ride Quality Augmentation System (RQAS) for commuter aircraft is documented. The RQAS is designed for a Cessna 402B, an 8 passenger prop twin representative to this class of aircraft. The purpose of the RQAS is the reduction of vertical and lateral accelerations of the aircraft due to atmospheric turbulence by the application of active control. The detailed design of the hardware (the aircraft modifications, the Ride Quality Instrumentation System (RQIS), and the required computer software) is examined. The aircraft modifications, consisting of the dedicated control surfaces and the hydraulic actuation system, were designed at Cessna Aircraft by Kansas University-Flight Research Laboratory. The instrumentation system, which consist of the sensor package, the flight computer, a Data Acquisition System, and the pilot and test engineer control panels, was designed by NASA-Langley. The overall system design and the design of the software, both for flight control algorithms and ground system checkout are detailed. The system performance is predicted from linear simulation results and from power spectral densities of the aircraft response to a Dryden gust. The results indicate that both accelerations are possible.

Suikat, Reiner↗
DOE OSTI2023

Power Electronics Materials and Bonded Interfaces - Reliability and Lifetime

High temperature operation of wide bandgap devices continue to be a challenge for the power electronics packages. Thermal performance and reliability are important factors that determine the viability of a bonded interface for operation at high temperatures. In this presentation, we present the technical approach and key results from the research on sintered silver, transient liquid phase alloy, and polymeric materials. A lifetime prediction model that incorporates the thermomechanical behavior of sintered silver at 200C was developed. The copper-aluminum transient alloy completed 350 thermal cycles from -40C to 200C and little increase in the defect level was observed. In addition to material research, we initiated a time-series analysis on the scanning acoustic microscope images of eutectic solder to explore statistical forecasting methods and machine learning techniques. Initial results that report the accuracy of a few different statistical models are presented.

ADVANCED PROPULSION SYSTEMS↗
NASA NTRS1991

Prediction of internal performance for two-dimensional convergent-divergent nozzles

A three-dimensional code (PAB3D) has been under development to simulate underexpanded and overexpanded supersonic jet exhaust effects on a nonaxisymmetric nozzle/afterbody. The code is a multiblock/multizone technique solving the simplified Navier-Stokes equations. This method was applied to the solution of two nozzle configurations to verify the recent implementation of a nozzle performance calculation package. Static pressure distributions, discharge coefficient and thrust ratio quantities were calculated for on-design and off-design operating conditions for rectangular convergent-divergent nozzles with different throat designs. Approaches involved in computing the flows for these nozzles are presented. Computation of performance parameters were typically within 1 percent of experimental on-design and off-design data.

Carlson, John R.↗
DOE OSTI2021

Tungsten–carbon surface evolution and erosion modeling for a small angle slot divertor in DIII-D

Abstract We modeled tungsten–carbon mixed surface evolution, sputtering erosion, and transport for the tungsten coated region of a small angle slot (SAS) divertor design for the DIII-D tokamak. This divertor concept aims to achieve a closed slot dissipative plasma to minimize heat load and surface erosion, and to study high- Z material performance. Our advanced simulations use coupled ITMC-DYN material mixing/response and 3D full kinetic REDEP/WBC erosion/redeposition code packages, with divertor plasma solution from the SOLPS-ITER package with 4 MW power input. The SAS design geometry and resulting in-slot plasma parameters cause significant differences in predicted sputter/transport from a conventional divertor. For 2% C/D incident plasma ratio, an equilibrium mixed C/W surface is attained at ∼30 s of discharge, from wall sputtered carbon transported to the 10 cm long tungsten divertor region. Tungsten remains exposed to the plasma, but the evolved surface composition varies with different C/D ratios. Tungsten is primarily sputtered from the mixed surface by impinging carbon ions in the +1 to +4 charge states, with some self-sputtering. Redeposition of sputtered tungsten to the divertor is significant, ∼80% along the higher plasma temperature attached plasma SAS entrance region, but this is less than the typically near-unity values for a conventional divertor. Plasma-incident carbon is highly backscattered (∼50%) from the mixed surface, with little redeposition (<10%); this helps maintain tungsten in the surface sputter zone. Carbon is mainly sputtered from the mixed surface by D + ions, also with low redeposition (∼10%–30%). Finally, the modeling shows non-zero but low sputtered tungsten current from the divertor to the core plasma direction. These results appear favorable for effective testing of a tungsten-containing SAS divertor in DIII-D, and extrapolation of mixed-material evolution/response findings to the analogous low- Z /high- Z , Be/W, ITER plasma facing system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2007

Spherical Cryogenic Hydrogen Tank Preliminary Design Trade Studies

A structural analysis, sizing optimization, and weight prediction study was performed by Collier Research Corporation and NASA Glenn on a spherical cryogenic hydrogen tank. The tank consisted of an inner and outer wall separated by a vacuum for thermal insulation purposes. HyperSizer (Collier Research and Development Corporation), a commercial automated structural analysis and sizing software package was used to design the lightest feasible tank for a given overall size and thermomechanical loading environment. Weight trade studies were completed for different panel concepts and metallic and composite material systems. Extensive failure analyses were performed for each combination of dimensional variables, materials, and layups to establish the structural integrity of tank designs. Detailed stress and strain fields were computed from operational temperature changes and pressure loads. The inner tank wall is sized by the resulting biaxial tensile stresses which cause it to be strength driven, and leads to an optimum panel concept that need not be stiffened. Conversely, the outer tank wall is sized by a biaxial compressive stress field, induced by the pressure differential between atmospheric pressure and the vacuum between the tanks, thereby causing the design to be stability driven and thus stiffened to prevent buckling. Induced thermal stresses become a major sizing driver when a composite or hybrid composite/metallic material systems are used for the inner tank wall for purposes such as liners to contain the fuel and reduce hydrogen permeation.

Arnold, Steven M.↗
NASA NTRS2012

Formation of Minor Phases in a Nickel-Based Disk Superalloy

The minor phases of powder metallurgy disk superalloy LSHR were studied. Samples were consistently heat treated at three different temperatures for long times to approximate equilibrium. Additional heat treatments were also performed for shorter times, to then assess non-equilibrium conditions. Minor phases including MC carbides, M23C6 carbides, M3B2 borides, and sigma were identified. Their transformation temperatures, lattice parameters, compositions, average sizes and total area fractions were determined, and compared to estimates of an existing phase prediction software package. Parameters measured at equilibrium sometimes agreed reasonably well with software model estimates, with potential for further improvements. Results for shorter times representing non-equilibrium indicated significant potential for further extension of the software to such conditions, which are more commonly observed during heat treatments and service at high temperatures for disk applications.

Gabb, T. P.↗
DOE OSTI2022

3D simulations of inertial confinement fusion implosions part 2: systematic flow anomalies and impact of low modes on performances in OMEGA experiments

We present the first 3D radiation-hydrodynamic simulations of directly driven inertial confinement fusion implosions with an inline package for polarized crossed-beam energy transfer, which were used to assess the impact of the current distributed polarization rotators (DPRs) on OMEGA as well as other known sources of asymmetry. Applied to OMEGA implosions, the simulations predict bang times with no need for ad hoc multipliers, as well as yields—if you separately account for the impacts of imprint and fuel age. The magnitude of the flow is well reproduced when the low mode sources are large, whereas the modeling of the stalk is thought to be required to match the flow magnitude in the remaining cases. For the cases explored in more detail, polarized cross-beam energy transfer (CBET)—the only known systematic drive asymmetry, brought the results closest to the measured flow vectors. The remaining discrepancies are shown to be stemming from the limited knowledge of the laser pointing modes. For typical current levels of beam mispointing, power imbalance, target offset, and asymmetry caused by polarized CBET, low modes degrade the yield by more than 40%. The current strategy of attempting to compensate the mode-1 asymmetry with a preimposed target offset recovers only about one-third of the losses caused by the low modes due to the dynamic nature of the multiple asymmetries and the presence of low modes other than l = 1. Furthermore, addressing the root causes of the drive asymmetries is apt to be more beneficial. To that end, one possible solution to the specific issue of polarized CBET (10 µm DPRs) is shown to work well.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Optimization of Desalination Systems with Detailed Water Chemistry through Integration of Reaktoro in WaterTAP

Chemistry predictions are critical for an accurate estimation of performance and costs in desalination process models, which allows for the estimation of the value of new technologies and the viability of treating new water sources. Herein, we present how an implicit function formulation can be used to integrate the chemical modeling package, Reaktoro, into the techno-economic assessment and modeling platform, WaterTAP. This approach resolves the critical issues of integrating large-scale thermodynamic models and databases into equation-oriented process models while allowing more flexibility relative to previously presented surrogate-based methods. We describe how this integration into Pyomo and WaterTAP models is implemented and used through the open-source package Reaktoro-PSE . We first validate this integration approach by performing optimization on a previously presented desalination treatment train with softening and acid addition as the pretreatment steps. Then, to demonstrate the value of this approach, we extend the cost-optimization problem to include the simultaneous addition of lime and soda ash for softening, and HCl and H 2 SO 4 in the acidification steps. Finally, we were able to confirm the previously established results that were obtained by using surrogate models and demonstrate that the implicit function approach enables exploration of different feedwater compositions and a larger number of chemicals and their combinations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗