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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
NASA NTRS2019

Overview of Liner Activities in Support of the International Forum for Aviation Research

This paper provides an overview of liner research being conducted by members of the International Forum for Aviation Research (IFAR). The IFAR consists of representatives from a number of national research labs and is established to enable information exchange on aviation research activities. NASA has provided three challenges that explore different aspects of acoustic liner research, and will compile the results from each of the partners into a common database when the challenges are completed. The goal of the first challenge is to compare experimental methods applied at different national labs for acoustic liner evaluation, and to compare impedance eduction methodologies for uniform liners. The second challenge is to evaluate the ability of 3D propagation codes to predict the effects of spanwise variable-impedance liners on the acoustic pressure field. The third challenge is to explore different approaches to simultaneously educe the impedances for each zone of a three-zone liner. Each challenge is intended to be conducted as a blind test. Thus, only representative results achieved by the NASA Liner Physics Team for each of the three challenges are presented herein. When the results from all participants are available, the compiled results are intended to be provided in future reports.

Jones, Michael G.↗
NASA NTRS1996

Assessment of Lifting Body Linear Aerospike Plume Effects on Vehicle Aerodynamics

The lifting body/linear aerospike is one of three configurations being studied for a single stage to orbit (SSTO) vehicle. A preliminary aerodynamics database existed for then current lifting body configurations, however, this database was developed without considering plume effects. A combined effort by the Computational Fluid Dynamics (CFD) and the Experimental Fluids Dynamics Branches was undertaken to determine first order effects of plume/external flow interactions on vehicle aerodynamics of this lifting body/linear aerospike configuration. Of interest were plume pumping/entrainment at low Mach numbers and plume induced separation of flow over the vehicle at higher altitudes. The CFD analysis included combinations of four Mach numbers, two angles of attack, and four throttle settings. The majority of the CFD was two dimensional centerline analysis of the lifting body/aerospike. Incremental plume effects were derived by comparing the power-on, power-off, and throttled cases and were extrapolated to the preliminary aerodynamic database. The plume had little effect on the vehicle aerodynamics for supersonic freestream velocities. At subsonic freestream velocities, the plume affected the vehicle aerodynamics through both jet pumping/entrainment and the jet flap effect.

Ruf, Joseph H.↗
NASA NTRS2002

Experimental Investigation of Water Droplet Impingement on Airfoils, Finite Wings, and an S-duct Engine Inlet

Validation of trajectory computer codes, for icing analysis, requires experimental water droplet impingement data for a wide range of aircraft geometries as well as flow and icing conditions. This report presents improved experimental and data reduction methods for obtaining water droplet impingement data and provides a comprehensive water droplet impingement database for a range of test geometries including an MS(1)-0317 airfoil, a GLC-305 airfoil, an NACA 65(sub 2)-415 airfoil, a commercial transport tail section, a 36-inch chord natural laminar flow NLF(1)-0414 airfoil, a 48-inch NLF(1)-0414 section with a 25 percent chord simple flap, a state-of-the-art three-element high lift system, a NACA 64A008 finite span swept business jet tail, a full-scale business jet horizontal tail section, a 25 percent-scale business jet empennage, and an S-duct turboprop engine inlet. The experimental results were obtained at the NASA Glenn Icing Research Tunnel (IRT) for spray clouds with median volumetric diameter (MVD) of 11, 11.5, 21, 92, and 94 microns and for a range of angles of attack. The majority of the impingement experiments were conducted at an air speed of 175 mph corresponding to a Reynolds number of approximately 1.6 million per foot. The maximum difference of repeated tests from the average ranged from 0.24 to 12 percent for most of the experimental results presented. This represents a significant improvement in test repeatability compared to previous experimental studies. The increase in test repeatability was attributed to improvements made to the experimental and data reduction methods. Computations performed with the LEWICE-2D and LEWICE-3D computer codes for all test configurations are presented in this report. For the test cases involving median volumetric diameters of 11 and 21 microns, the correlation between the analytical and experimental impingement efficiency distributions was good. For the median volumetric diameters of 92 and 94-micron cases, however, the analysis produced higher impingement efficiencies and larger impingement limits than the experiment. It is speculated that this discrepancy is due to droplet splashing and breakup experienced by large droplets during impingement.

Papadakis, Michael↗
DOE OSTI2015

A database to enable discovery and design of piezoelectric materials

Piezoelectric materials are used in numerous applications requiring a coupling between electrical fields and mechanical strain. Despite the technological importance of this class of materials, for only a small fraction of all inorganic compounds which display compatible crystallographic symmetry, has piezoelectricity been characterized experimentally or computationally. In this work we employ first-principles calculations based on density functional perturbation theory to compute the piezoelectric tensors for nearly a thousand compounds, thereby increasing the available data for this property by more than an order of magnitude. The results are compared to select experimental data to establish the accuracy of the calculated properties. The details of the calculations are also presented, along with a description of the format of the database developed to make these computational results publicly available. In addition, the ways in which the database can be accessed and applied in materials development efforts are described.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Multicode benchmark on simulated Ti K-edge x-ray absorption spectra of Ti-O compounds

X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulated XAS has been widely used as a powerful tool to interpret experimental spectra and draw physical insights. Recently, there has also been growing interest in building computational XAS databases to enable data analytics and machine learning applications. However, there are non-trivial differences among commonly used XAS simulation codes, both in underlying theoretical formalism and in technical implementation. Reliable and reproducible computational XAS databases require systematic benchmark studies. In this work, we benchmarked Ti K-edge XAS simulations of ten representative Ti-O binary compounds, which we refer to as the Ti-O-10 dataset, using three state-of-the-art codes: XSPECTRA, OCEAN and exciting. We systematically studied the convergence behavior with respect to the input parameters and developed a workflow to automate and standardize the calculations to ensure converged spectra. Our benchmark comparison considers a 35 eV spectral range starting from the K-edge onset, representative of widely used near-edge spectra. Quantitative comparison over this range is based on Spearman’s rank correlation score (r sp ). Our results show: (1) the two Bethe-Salpeter equation (BSE) codes (OCEAN and exciting) have excellent agreement with an average $r$ $sp$ of 0.998; (2) good agreement is obtained between the core-hole potential code (XSPECTRA) and BSE codes (OCEAN and exciting) with an average $r$ $sp$ of 0.990, and this smaller $r$ $sp$ reflects the noticeable differences in the main edge spectral shape that can be primarily attributed to the difference in the strength of the screened core-hole potential; (3) simulations from both methods overall reproduce well the main experimental spectral features of rutile and anatase, and the different treatments of the screened core-hole potential have visible impact on pre-edge intensities and the peak ratio of the main edge; (4) there exist moderate differences in the relative edge alignment of the three codes with a standard deviation of about 0.2 eV, which arise from multiple contributions including the frozen core approximation, final state effects, and different approximations used for the self-energy correction. In conclusion, our benchmark study provides important standards for first-principles XAS simulations with broad impact in data-driven XAS analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Direct Numerical Simulation of Pebble Bed Flows: Database Development and Investigation of Low-Frequency Temporal Instabilities

Computational analyses of fluid flow through packed pebble bed domains using the Reynolds-averaged NavierStokes framework have had limited success in the past. Because of a lack of high-fidelity experimental or computational data, optimization of Reynolds-averaged closure models for these geometries has not been extensively developed. In the present study, direct numerical simulation was employed to develop a high-fidelity database that can be used for optimizing Reynolds-averaged closure models for pebble bed flows. A face-centered cubic domain with periodic boundaries was used. Flow was simulated at a Reynolds number of 9308 and cross-verified by using available quasi-DNS data. During the simulations, low-frequency instability modes were observed that affected the stationary solution. Furthermore, these instabilities were investigated by using the method of proper orthogonal decomposition, and a correlation was found between the time-dependent asymmetry of the averaged velocity profile data and the behavior of the highest energy eigenmodes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis

Here, we present the in silico design of metal-organic frameworks (MOFs) exhibiting 1-dimensional rod topologies. We then introduce an algorithm for construction of this family of MOF topologies, and illustrate its application for enumerating MOF-74-type analogs. Furthermore, we perform a broad search for new linkers that satisfy the topological requirements of MOF-74 and consider the largest database of known chemical space for organic compounds, the PubChem database. Our in silico crystal assembly, when combined with dispersion-corrected density functional theory (DFT) calculations, is demonstrated to generate a hypothetical library of open-metal site containing MOF-74 analogs in the 1-D rod topology from which we can simulate the adsorption behavior of CO 2 . We conclude that these hypothetical structures have synthesizable potential through computational identification and experimental validation of a novel MOF-74 analog, Mg 2 (olsalazine).

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

Multiconfiguration Dirac–Fock calculations of Zn K‐shell radiative and nonradiative transitions

Zinc K‐shell radiative and radiationless transition rates are calculated using the multiconfiguration Dirac–Fock method. Correlation up to the 4p orbital is included in almost all transition rate calculations. Calculated radiative transition rates and transition probabilities are compared with Scofield's Dirac–Hartree–Slater and Dirac–Hartree–Fock calculations, presenting good agreement with the later. Radiative transition intensity ratios involving the strongest lines are compared with theoretical, experimental, and empirical‐fit values. Most ratios are in close agreement with the empirical‐fit values from NIST's Fundamental Parameters database. Calculated radiationless transition rates and ratios are compared with Chen et al.'s Dirac–Fock values and Safronova et al.'s Dirac–Fock values. The K‐LL transition rates are overall lower than Chen et al.'s values, whereas the K‐LX and K‐XY transition rates are overall higher. Calculated K‐LX/K‐LL and K‐XY/K‐LL ratios are relatively close to the experimental values compared. Some calculated intensities relative to K‐L are in good agreement with the experimental values, whereas others present worse agreement. The calculated fluorescence yield is higher than all theoretical, experimental, and empirical‐fitted values compared, probably because the total radiationless transition rate value calculated in the present work is relatively low.

Martins, Luís↗
DOE OSTI2025

Prediction of carbon nanostructure mechanical properties and the role of defects using machine learning

Graphene-based nanostructures hold immense potential as strong and lightweight materials, however, their mechanical properties such as modulus and strength are difficult to fully exploit due to challenges in atomic-scale engineering. This study presents a database of over 2,000 pristine and defective nanoscale CNT bundles and other graphitic assemblies, inspired by microscopy, with associated stress–strain curves from reactive molecular dynamics (MD) simulations using the reactive INTERFACE force field (IFF-R). These 3D structures, containing up to 80,000 atoms, enable detailed analyses of structure-stiffness-failure relationships. By leveraging the database and physics- and chemistry-informed machine learning (ML), accurate predictions of elastic moduli and tensile strength are demonstrated at speeds 1,000 to 10,000 times faster than efficient MD simulations. Hierarchical Graph Neural Networks with Spatial Information (HS-GNNs) are introduced, which integrate chemistry knowledge. HS-GNNs as well as extreme gradient boosted trees (XGBoost) achieve forecasts of mechanical properties of arbitrary carbon nanostructures with only 3 to 6% mean relative error. The reliability equals experimental accuracy and is up to 20 times higher than other ML methods. Predictions maintain 8 to 18% accuracy for large CNT bundles, CNT junctions, and carbon fiber cross-sections outside the training distribution. The physics- and chemistry-informed HS-GNN works remarkably well for data outside the training range while XGBoost works well with limited training data inside the training range. The carbon nanostructure database is designed for integration with multimodal experimental and simulation data, scalable beyond 100 nm size, and extendable to chemically similar compounds and broader property ranges. The ML approaches have potential for applications in structural materials, nanoelectronics, and carbon-based catalysts.

Winetrout, Jordan J.↗
DOE OSTI2024

Modeling Diurnal and Annual Ethylene Generation from Solar-Driven Electrochemical CO 2 Reduction Devices

Integrated solar fuels devices for CO 2 reduction (CO 2 R) are a promising technology class towards achieving net-negative carbon emissions. Designing integrated CO 2 R solar fuels devices requires careful co-design of electrochemical and photovoltaic components as well as consideration of the diurnal and seasonal effects of solar irradiance, temperature, and other meteorological factors expected for ‘on-sun’ deployment. Here, using a photovoltaic-electrochemical (PV-EC) platform, we developed a temperature and potential-dependent diurnal and annual model using experimental CO 2 R performance of Cu-based electrocatalysts, local meteorological data from the National Solar Radiation Database (NSRD), and modeled performance of commercial c-Si PVs. We simulated diurnal product outputs with and without the effects of ambient temperature to determine gaseous product temperature sensitivity. From these outputs, we observed seasonal variation in gaseous product generation, with up to two-fold increases in ethylene productivity between the Winter and Summer, analyzed the consequences of dynamic cloud coverage, and identified periods where device cooling/heating mechanisms could be implemented to maximize ethylene generation. Finally, we modeled the annual ethylene generation for a scaled 1 MW solar farm at three different locations (Beijing, CN; Sydney, AUS; Barstow, CA) to determine the consequences of local meteorological climates on PV-EC CO 2 R product output, recording a maximum ethylene output of 18.5 tonne/yr at Barstow. Overall, this model presents a critical tool for streamlining the translation of experimental solar-driven electrochemical research to real-world implementation.

Yap, Kyra M. K.↗
DOE OSTI2023

Neural network model of neutral beam injection in the EAST tokamak to enable fast transport simulations

The neutral beam injection (NBI) system in EAST produces energetic neutral particles, which collide with electrons and ions in tokamak plasmas and heat the plasmas through Coulomb collisions. Moreover, it drives a non-inductive source of current, due to the charge-exchange collision between neutral particles and ions, and injects toroidal torque, which generates a toroidal rotation of the plasma. The effect caused by the NBI system, such as plasma heating, current drive, total neutron rate, momentum transfer, and shine-through, are modeled by a comprehensive module called NUBEAM. However, NUBEAM is computationally intensive since it relies on Monte Carlo methods. In this work, a neural network model has been developed as a surrogate model for NUBEAM in EAST. The database for neural-network model training, validation and testing is generated by running TRANSP for experimental discharges from recent EAST campaigns (after the latest NBI upgrade) while using the NUBEAM module. Simulation results illustrate that the trained neural network has the capability of replicating the predictions made by NUBEAM while demanding a significantly shorter execution time. Finally, these results indicate that surrogate models like the one proposed in this work could enable fast transport simulations for EAST after integrating them into a control-oriented predictive code such as COTSIM.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Equilibrium high entropy alloy phase stability from experiments and thermodynamic modeling

Long-term stability of high entropy alloys (HEAs) is a critical consideration for the design and practical application of HEAs. It has long been assumed that many HEAs are a kinetically-stabilized metastable structure, and recent experiments have confirmed this hypothesis by observing HEA ecomposition after long-termequilibration. In the presentwork,we demonstrate the use of the CALculation of PHAse Diagrams (CALPHAD) approach to predict HEA stability and processing parameters, comparing experimental long-term annealing observations to CALPHAD phase diagrams from a commercially-available HEA database. As a result, we find good agreement between single- and multi-phase predictions and experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Low-Temperature Oxidation of Ethylene by Ozone in a Jet-Stirred Reactor

Ethylene oxidation initiated by ozone addition (ozonolysis) is carried out in a jet-stirred reactor from 300-1000 K to explore the kinetic pathways relevant to low-temperature oxidation. The temperature dependencies of species’ mole fractions are quantified using molecular-beam mass spectrometry with electron ionization and single-photon ionization employing tunable synchrotron-generated vacuum-ultraviolet radiation. Upon ozone addition, significant ethylene oxidation is found in the low-temperature regime from 300-600 K. Here, we provide new insights into the ethylene ozonolysis reaction network via identification and quantification of previously elusive intermediates by combining experimental photoionization energy scans and ab initio threshold energy calculations for isomer identification. Specifically, the C 2 H 4 +O 3 adduct C 2 H 4 O 3 is identified as a keto-hydroperoxide (hydroperoxy-acetaldehyde, HOOCH 2 CHO) based on the calculated and experimentally observed ionization energy of 9.80 (±0.05) eV. Quantification using a photoionization cross-section of 5 Mb at 10.5 eV results in 5 ppm at atmospheric conditions which decreases monotonically with temperature until 550 K. Other hydroperoxide species, that contribute in larger amounts to the low-temperature oxidation of C 2 H 4 , like H 2 O 2 , CH 3 OOH, and C 2 H 5 OOH, are identified and their temperature-dependent mole fractions are reported. The experimental evidence for additional oxygenated species such as methanol, ketene, acetaldehyde, and hydroxy-acetaldehyde suggest multiple active oxidation routes. This experimental investigation closes the gap between ozonolysis at atmospheric and elevated temperature conditions and provides a database for future modeling.

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

Uncertainty propagation in pore water chemical composition calculation using surrogate models

Performance assessment in deep geological nuclear waste repository systems necessitates an extended knowledge of the pore water chemical conditions prevailing in host-rock formations. In the last two decades, important progress has been made in the experimental characterization and thermodynamic modeling of pore water speciation, but the influence of experimental artifacts and uncertainties of thermodynamic input parameters are seldom evaluated. In this respect, we conducted an uncertainty propagation study in a reference geochemical model describing the pore water chemistry of the Callovian-Oxfordian clay formation. Nineteen model input parameters were perturbed, including those associated to experimental characterization (leached anions, exchanged cations, cation exchange selectivity coefficients) and those associated to generic thermodynamic databases (solubilities). A set of 13 quantities of interest were studied by the use of polynomial chaos expansions built non-intrusively with a least-squares forward stepwise regression approach. Training and validation sets of simulations were carried out using the geochemical speciation code PHREEQC. The statistical results explored the marginal distribution of each quantity of interest, their bivariate correlations as well as their global sensitivity indices. The influence of the assumed distributions for input parameters uncertainties was evaluated by considering two parametric domain sizes.

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

Noisy intermediate-scale quantum algorithms

A universal fault-tolerant quantum computer that can efficiently solve problems such as integer factorization and unstructured database search requires millions of qubits with low error rates and long coherence times. While the experimental advancement toward realizing such devices will potentially take decades of research, noisy intermediate-scale quantum (NISQ) computers already exist. These computers are composed of hundreds of noisy qubits, i.e., qubits that are not error corrected, and therefore perform imperfect operations within a limited coherence time. In the search for achieving quantum advantage with these devices, algorithms have been proposed for applications in various disciplines spanning physics, machine learning, quantum chemistry, and combinatorial optimization. The overarching goal of such algorithms is to leverage the limited available resources to perform classically challenging tasks. In this review, a thorough summary of NISQ computational paradigms and algorithms is provided. The key structure of these algorithms and their limitations and advantages are discussed. Finally, a comprehensive overview of various benchmarking and software tools useful for programming and testing NISQ devices is additionally provided.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

SrZrO 3 Formation at the Interlayer/Electrolyte Interface during (La 1-x Sr x ) 1-δ Co 1-y Fe y O 3 Cathode Sintering

This work probes the formation of SrZrO 3 at the SDC/YSZ interface (Sm doped ceria, SDC; Y stabilized zirconia, YSZ) during (La 1-x Sr x ) 1-δ Co1 -y Fe y O 3 (LSCF) cathode sintering. SEM/EDS and grazing incidence X-ray diffraction results of annealed LSCF and YSZ samples reveal that even without physical contact between LSCF and YSZ, SrZrO 3 was formed on the surface of YSZ, preferentially at the grain boundaries. It was suspected that the SrZrO 3 formation is due to the Sr-containing gas species diffused through the pores of the SDC layer and reacted with the YSZ electrolyte. Computational thermodynamics was adopted to predict the gas species formed in air during sintering by using the La-Sr-Co-Fe-O-H thermodynamic database. Sr(OH) 2 is identified as the dominant Sr-containing gas species under the experimental conditions. In addition, it was found that A-site deficiency in LSCF could effectively suppress the SrZrO 3 formation while a dense and pore-free SDC interlayer is required to totally block the SrZrO 3 formation. As a result, cell performance was significantly improved for a cell with a dense SDC interlayer fabricated by pulsed laser deposition, due to elimination of SrZrO 3 formation and therefore reduced interfacial resistance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Data Science Infrastructure SOFTWARE

LANL science workflows generate complex data sets and ensembles of data requiring significant compute and storage resources. The Data Science Infrastructure (DSI) project focuses on data-driven approaches to make data more readily available to LANL projects. DSI workflows leverage metadata stored in data-agnostic databases, supported by an abstraction layer API to simplify searching and accessing data across simulation runs, experimental runs, filesystems and environments. The abstraction layer API allows the user to query a range of data types: raw output, processed data, configuration data, machine learning models, performance data, etc. In addition to the abstraction backend API, the DSI project is developing client-driven query APIs and UIs to support specific user workflows.

Turton, Terece↗