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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
NASA NTRS2014

An Interactive Method of Characteristics Java Applet to Design and Analyze Supersonic Aircraft Nozzles

The Method of Characteristics (MOC) is a classic technique for designing supersonic nozzles. An interactive computer program using MOC has been developed to allow engineers to design and analyze supersonic nozzle flow fields. The program calculates the internal flow for many classic designs, such as a supersonic wind tunnel nozzle, an ideal 2D or axisymmetric nozzle, or a variety of plug nozzles. The program also calculates the plume flow produced by the nozzle and the external flow leading to the nozzle exit. The program can be used to assess the interactions between the internal, external and plume flows. By proper design and operation of the nozzle, it may be possible to lessen the strength of the sonic boom produced at the rear of supersonic aircraft. The program can also calculate non-ideal nozzles, such as simple cone flows, to determine flow divergence and nonuniformities at the exit, and its effect on the plume shape. The computer program is written in Java and is provided as free-ware from the NASA Glenn central software server.

Analysis↗
NASA NTRS1986

The effect of vertical drift on the equatorial F-region stability

Time-dependent ionospheric model calculations for day-time and night-time solutions are presented. The behavior of the growth rate and ion-electron recombination rate for the Rayleigh-Taylor instability on the F-region bottomside is examined as a function of the vertical eastward electric field-magnetic field strength drift velocity. It is observed that on the bottomside F-layer the growth rate exceeds the ion-electron recombination rate even without vertical drift; however, an eastward electric field-magnetic field strength drift can produce an increase in the growth rate by an order of magnitude. The calculated data are compared with previous research and good correlation is detected. The formation of bubbles from a seeding mechanism is investigated.

Hanson, W. B.↗
NASA NTRS1982

Experimental data on single-bolt joints in quasi isotropic graphite/polyimide laminates

Sixteen ply, quasi-isotropic laminates of Celanese Celion 6000/PMR-15 and Celion 6000/LARC-160 with a fiber orientation of (0/45/90/-45) sub 2S were evaluated. Tensile and open hole specimens were tested at room temperature to establish laminate tensile strength and net tensile strength at an unloaded bolt hole. Double lap joint specimens with a single 4.83-mm (0.19 in.) diameter bolt torqued to 1.7 N-m (15 lbf-in.) were tested in tension at temperatures of 116 K (-250F), 297 K (75F), and 589 K (600F). The joint ratios of w/d (specimen width to hole diameter) and e/d (edge distance to hole diameter) were varied from 4 to 6 and from 2 to 4, respectively. The effect of joint geometry and temperature on failure mode and joint stresses are shown. Joint stresses calculated at maximum load for each joint geometry and test temperature are reported. Joint strength in net tension, bearing, and shear out at 116 K (-250F), 297 K (75F), and 589 K (600F) are given for the Celion 6000/PMR-15 and Celion 6000/LARC-160 laminates.

Wichorek, G. R.↗
NASA NTRS1989

A comparative study of Navier-Stokes codes for high-speed flows

A comparative study was made with four different codes for solving the compressible Navier-Stokes equations using three different test problems. The first of these cases was hypersonic flow through the P8 inlet, which represents inlet configurations typical of a hypersonic airbreathing vehicle. The free-stream Mach number in this case was 7.4. This 2-D inlet was designed to provide an internal compression ratio of 8. Initial calculations were made using two state-of-the-art finite-volume upwind codes, CFL3D and USA-PG2, as well as NASCRIN, a code which uses the unsplit finite-difference technique of MacCormack. All of these codes used the same algebraic eddy-viscosity turbulence model. In the experiment, the cowl lip was slightly blunted; however, for the computations, a sharp cowl leading edge was used to simplify the construction of the grid. The second test problem was the supersonic (Mach 3.0) flow in a three-dimensional corner formed by the intersection of two wedges with equal wedge angles of 9.48 degrees. The flow in such a corner is representative of the flow in the corners of a scramjet inlet. Calculations were made for both laminar and turbulent flow and compared with experimental data. The three-dimensional versions of the three codes used for the inlet study (CFL3D, USA-PG3, and SCRAMIN, respectively) were used for this case. For the laminar corner flow, a fourth code, LAURA, which also uses recently-developed upwind technology, was also utilized. The final test case is the two-dimensional hypersonic flow over a compression ramp. The flow is laminar with a free-stream Mach number of 14.1. In the experiment, the ramp angle was varied to change the strength of the ramp shock and the extent of the viscous-inviscid interaction. Calculations were made for the 24-degree ramp configuration which produces a large separated-flow region that extends upstream of the corner.

Rudy, David H.↗
DOE OSTI2023

Methods for Estimating Hydrogen Fuel Tank Characteristics

The pressure vessels needed to store hydrogen for next-generation hydrogen fuel cell vehicles are expected to be a substantial portion of the total system mass, volume, and cost. Gravimetric capacity, volumetric capacity, and cost per kilogram of usable hydrogen are key performance metrics that the U.S. Department of Energy (DOE) uses to determine the viability of hydrogen fuel cell systems. Research and development related to hydrogen storage systems covers a wide range of potential operating conditions, from cryogenic temperatures to high temperatures (above ambient) and low pressure to high pressure. Researchers at PNNL have developed methods for estimating these key pressure vessel characteristics to support on-board hydrogen storage system design and performance evaluation and to support decision-making about DOE hydrogen storage system research investments. This article describes the pressure tank estimation methodology that has been used as a stand-alone calculation and has been incorporated into larger system evaluation tools. The methodology estimates the geometry, mass, and material cost of type I, type III, and type IV pressure vessels based on operating pressure and material strength at the system's operating temperature, using classical thin-wall and thick-wall pressure vessel stress calculations. The geometry, mass, and material cost requirements of the pressure vessel have significant impacts on the total system performance. For example, hydrogen storage materials that can separately achieve a very high hydrogen density can be deemed impractical for use in fuel cell vehicle hydrogen storage systems because the pressure tank containing them is too large, heavy, or expensive. This article describes the design philosophy and analytical process of the tank characteristic estimation methodology, which has been implemented in spreadsheet calculation tools and system-level analysis tools used by DOE researchers. Each of the three tank types (type I, type III, and type IV) uses a different analysis methodology with some common elements. This article also provides examples of implementing the methodology to perform parametric studies of all three pressure vessel types. The goal of this article is to present the methodology in sufficient detail so it can be implemented in other hydrogen fuel cell vehicle design and analysis tools.

42 ENGINEERING↗
DOE OSTI2021

Significant Role of Oxygen Dopants in Photocatalytic PFCA Degradation over h-BN

The activation of the C(sp 3 )–F bond is extremely difficult due to its unreactive nature. The importance of this bond activation is recently highlighted because extensive distribution of perfluorocarboxylic acids (PFCAs) (C n F 2n+1 COOH) has emerged as a challenging environmental issue. Photocatalytic degradation of PFCAs over a few semiconducting light absorbers is known to remove these water and soil resilient contaminants but with limited efficiency. This work reports density functional theory calculations, through which we present a detailed mechanistic study of photocatalytic degradation of CF 3 COOH (the shortest member of the PFCA family) over hexagonal boron nitride (h-BN). Here, our results clearly demonstrate that the existence of point defects is necessary to activate the h-BN plane for photocatalytic dissociation of the C–F bond. Specifically, we show that vacancies create strong Lewis acid or base sites (B or N vacancy, respectively) that facilitate the activation of the C(sp 3 )–F bond considerably. Furthermore, this study presents vivid theoretical evidence for the significant role of oxygen dopants, which mitigate the strength of the active sites and promote PFCA degradation over h-BN. Our calculations suggest that while the very stable intermediates generated during the reaction, in the case of h-BN with B or N vacancies, practically poison the catalyst, oxygen dopants make the degradation much more plausible and controllable. This work thus provides both an explanation for recently observed photocatalytic activity of h-BN to decompose PFCAs and valuable insights for exploring defected two-dimensional materials for activating and removing the fluorine-containing contaminants from water and soil.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2017

Meteoroid Bulk Density and Ceplecha Types

The determination of asteroid bulk density is an important aspect of Near Earth Object (NEO) characterization. A fraction of meteoroids originate from asteroids (including some NEOs), thus in lieu of mutual perturbations, satellites, or expensive spacecraft missions, a study of meteoroid bulk densities can potentially provide useful insights into the densities of NEOs and PHOs (Potentially Hazardous Objects). Meteoroid bulk density is still inherently difficult to measure, and is most often determined by modeling the ablation of the meteoroid. One approach towards determining a meteoroid density distribution entails using a more easily measured proxy for the densities, then calibrating the proxy with known densities from meteorite falls, ablation modelling, and other sources. An obvious proxy choice is the Ceplecha type, KB (Ceplecha, 1958), which is thought to indicate the strength of a meteoroid and often correlated to different bulk densities in literature. KB is calculated using the air density at the beginning height of the meteor, the initial velocity, and the zenith angle of the radiant; quantities more readily determined than meteoroid bulk density itself. Numerical values of K(sub B) are sorted into groups (A, B, C, etc.), which have been matched to meteorite falls or meteor showers with known composition such as the porous Draconids. An extensive survey was conducted to establish the strength of the relationship between bulk density and K(sub B), specifically looking at those that additionally determined K(sub B) for the meteors. In examining the modeling of high-resolution meteor data from Kikwaya et al. (2011), the correlation between K(sub B) and bulk density was not as strong as hoped. However, a distinct split by dynamical type was seen with Jovian Tisserand parameter (T(sub J)), with meteoroids from Halley Type comets (T(sub J) < 2) exhibiting much lower bulk densities than those originating from Jupiter Family comets and asteroids (T(sub J) > 2). Therefore, this work indicates that the dynamical classification of a meteoroid is a better indicator of the density than the strength proxy, a somewhat surprising result.

Blaauw, R. C.↗
DOE OSTI2021

Demonstration of the On-the-Fly Shielding Analysis Method: Spent Fuel and Waste Disposition

This report documents work performed supporting the US Department of Energy (DOE) Office of Nuclear Energy (NE) Spent Fuel and Waste Disposition (SFWD) Integrated Waste Management activities under work breakdown structure element 1.08.02.04.01, “Data and Tools Development, Validation, and Maintenance.” In particular, this report fulfills milestone M3SF-21OR020401016, “Implement on-the-fly dose analysis methodology in UNF-ST&DARDS” within work package SF-21OR02040101, “Commercial SNF Characterization - ORNL.” The Used Nuclear Fuel - Storage, Transportation & Disposal Analysis Resource and Data System (UNFST& DARDS) enables automated dose rate calculations for spent nuclear fuel (SNF) transportation packages and storage casks using a Monte Carlo radiation transport code. The explicit method uses a detailed model of the SNF system and its contents. Therefore, a dose rate calculation is required for each as-loaded transportation package or storage cask because the SNF assemblies within a canister typically have unique irradiation characteristics. An alternate method, referred to as the “on-the-fly” shielding analysis method, has been proposed that requires only a set of Monte Carlo dose rate calculations for each transportation packaging/storage cask design. The results of the Monte Carlo dose rate calculations are independent of the SNF assembly irradiation and decay characteristics. The dose rate values may then be combined with the radiation source strength of the SNF assemblies associated with a particular transportation packaging/storage cask design to determine actual dose rates. This report presents on-the-fly dose rate calculations for a representative SNF storage cask and verification of the on-the-fly dose rate calculation results by comparison with reference dose rate calculations using the explicit Monte Carlo dose rate calculation. The on-the-fly shielding analysis method was implemented in UNF-ST&DARDS. A Python program was developed to process the MAVRIC dose rate results obtained by source particle type, energy group, and fuel geometry region. A Python processor created binary files, which were saved as a special UNF-ST&DARDS library for on-the- fly shielding analyses. UNF-ST&DARDS uses the precalculated on-the-fly binary libraries generated by the Python data processor and directly executes the Python code for on-the-fly dose analysis. This Python code unzips the pre-generated binary files mentioned above, reads the data, and combines them with user-specified sources for dose and uncertainty calculations. The Python programs were verified using Excel calculations and by comparison with the values obtained with the MAVRIC post-processing utilities applied to the 3dmap files. This method can currently be used to determine dose rates for as-loaded HI-STORM FW storage casks. The UNF-ST&DARDS analysis wizard for on-the-fly shielding analysis is described in this report.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

CALPHAD-based ICME design of single-step aging to enhance mechanical strength of WAAM Haynes 282

To match the strength of wire-arc additive manufactured Haynes 282 to its wrought counterpart via a single-step aging heat treatment, the CALPHAD (Calculation of Phase Diagrams) method is integrated with physics-based process-structure-property models and experimental validation. The integrated computational materials engineering (ICME) framework simulates the effects of aging on γ′ and M 23 C 6 precipitation and the resulting yield strength. To improve simulation reliability, the interfacial energies between γ/γ′ and γ/M 23 C 6 carbides were estimated by comparison with precipitation kinetic modeling and measured precipitate sizes. γ′ and M23C6 were found to precipitate simultaneously between 640 and 860 °C, producing microstructures similar to those produced by two-step aging. The optimal γ′ size for peak yield stress was calculated to be 20–23 nm. WAAM Haynes 282 aged at 780 °C for 50 h exceeded the mechanical performance of its wrought counterpart subjected to two-step aging, though desired properties can also be achieved at 800 °C for 16 h or less. The error in yield strength is less than 20 MPa, demonstrating good agreement between the modeling framework and experiments. Creep studies showed that WAAM Haynes 282 exceeded the calculated rupture time, reaching 481 h. This proposed methodology can accelerate the design of aging heat treatments for any γ′-strengthened nickel-base alloy, minimizing the resources required for trial-and-error experiments.

CALPHAD↗
NASA NTRSDate not supplied

Uncertainty Quantification of CFD Model Assumptions Against Sonic Boom Noise Prediction of a Commercial Supersonic Transport

This paper presents the results of uncertainty modeling of sonic boom noise generation from commercial supersonic transport considering the Spalart-Allmaras (SA) turbulence modeling parameters as well as Mach number, angle of attack and altitude. Sample generation and analysis for this uncertainty model was performed by UQPCE, which is a software package developed at the NASA Langley Research Center. To build the uncertainty model, 42 cases of sonic boom noise calculation were performed. Computation of the ground noise can be briefly summarized in two steps. First, the near field pressure waveforms are sampled from CFD calculation using the NASA Langley’s FUN3D solver. Second, this information is passed to an atmospheric propagation code, sBOOM, which solves an augmented Burger’s equation and simulates how the near field waveforms will change while passing through the atmosphere. The ground signature is further processed to obtain the perceived loudness, PLdB. Having a high spatial resolution near the shockwave in the CFD calculation is critical in sonic boom noise prediction. Because the variation in the input parameters for the current uncertainty quantification (UQ) study is likely to lead to change in shock location, angle and strength, the grid adaptation for shock capturing is independently applied for each condition. The final mesh used in the CFD calculation consists of approximately 420 million cells. The pressure signatures are sampled at three, four and five body lengths away from the aircraft to make sure the three dimensional effects around the aircraft are resolved. The results of the UQ analysis shows that within the three aleatory variables, the angle of attack had the most impact against ground noise, followed by the altitude and the Mach number. Between the two SA model parameters, the Kármán constant (𝜅) was significantly more important than the turbulent Prandtl number (𝜎), but these two parameters were only marginally significant in the overall prediction variance in ground noise. The UQ procedure explained in this paper can be widely applied to other model parameters.

Uncertainty Quantification↗
NASA NTRSDate not supplied

Uncertainty Quantification of CFD Model Assumptions Against Sonic Boom Noise Prediction of a Commercial Supersonic Transport

This paper presents the results of uncertainty modeling of sonic boom noise generation from commercial supersonic transport considering the Spalart-Allmaras (SA) turbulence modeling parameters as well as Mach number, angle of attack and altitude. Sample generation and analysis for this uncertainty model was performed by UQPCE, which is a software package developed at the NASA Langley Research Center. To build the uncertainty model, 42 cases of sonic boom noise calculation were performed. Computation of the ground noise can be briefly summarized in two steps. First, the near field pressure waveforms are sampled from CFD calculation using the NASA Langley’s FUN3D solver. Second, this information is passed to an atmospheric propagation code, sBOOM, which solves an augmented Burger’s equation and simulates how the near field waveforms will change while passing through the atmosphere. The ground signature is further processed to obtain the perceived loudness, PLdB. Having a high spatial resolution near the shock wave in the CFD calculation is critical in sonic boom noise prediction. Because the variation in the input parameters for the current uncertainty quantification (UQ) study is likely to lead to change in shock location, angle and strength, the grid adaptation for shock capturing is independently applied for each condition. The final mesh used in the CFD calculation consists of approximately 420 million cells. The pressure signatures are sampled at three, four and five body lengths away from the aircraft to make sure the three dimensional effects around the aircraft are resolved. The results of the UQ analysis shows that within the three aleatory variables, the angle of attack had the most impact against ground noise, followed by the altitude and the Mach number. Between the two SA model parameters, the Kármán constant (𝜅) was significantly more important than the turbulent Prandtl number (𝜎), but these two parameters were only marginally significant in the overall prediction variance in ground noise. The UQ procedure explained in this paper can be widely applied to other model parameters.

Uncertainty Quantifications↗
DOE OSTI2020

Exploiting Machine Learning to Efficiently Predict Multidimensional Optical Spectra in Complex Environments

The excited-state dynamics of chromophores in complex environments determine a range of vital biological and energy capture processes. Time-resolved, multidimensional optical spectroscopies provide a key tool to investigate these processes. Although theory has the potential to decode these spectra in terms of the electronic and atomistic dynamics, the need for large numbers of excited-state electronic structure calculations severely limits first-principles predictions of multidimensional optical spectra for chromophores in the condensed phase. In this work, we leverage the locality of chromophore excitations to develop machine learning models to predict the excited-state energy gap of chromophores in complex environments for efficiently constructing linear and multidimensional optical spectra. By analyzing the performance of these models, which span a hierarchy of physical approximations, across a range of chromophore–environment interaction strengths, we provide strategies for the construction of machine learning models that greatly accelerate the calculation of multidimensional optical spectra from first principles.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Quasicubic model for metal halide perovskite nanocrystals

In this work, we present an analysis of quantum confinement of carriers and excitons, and exciton fine structure, in metal halide perovskite (MHP) nanocrystals (NCs). Starting with coupled-band k · P theory, we derive a nonparabolic effective mass model for the exciton energies in MHP NCs valid for the full size range from the strong to the weak confinement limits. We illustrate the application of the model to CsPbBr 3 NCs and compare the theory against published absorption data, finding excellent agreement. We then apply the theory of electron-hole exchange, including both short- and long-range exchange interactions, to develop a model for the exciton fine structure. We develop an analytical quasicubic model for the effect of tetragonal and orthorhombic lattice distortions on the exchange-related exciton fine structure in CsPbBr 3 , as well as some hybrid organic MHPs of recent interest, including formamidinium lead bromide (FAPbBr 3 ) and methylammonium lead iodide (MAPbI3). Testing the predictions of the quasicubic model using hybrid density functional theory (DFT) calculations, we find qualitative agreement in tetragonal MHPs but significant disagreement in the orthorhombic modifications. Moreover, the quasicubic model fails to correctly describe the exciton oscillator strength and with it the long-range exchange corrections in these systems. Introducing the effect of NC shape anisotropy and possible Rashba terms into the model, we illustrate the calculation of the exciton fine structure in CsPbBr 3 NCs based on the results of the DFT calculations and examine the effect of Rashba terms and shape anisotropy on the calculated fine structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1952

Airfoil profiles for minimum pressure drag at supersonic velocities -- general analysis with application to linearized supersonic flow

A theoretical investigation is made of the airfoil profile for minimum pressure drag at zero lift in supersonic flow. In the first part of the report a general method is developed for calculating the profile having the least pressure drag for a given auxiliary condition, such as a given structural requirement or a given thickness ratio. The various structural requirements considered include bending strength, bending stiffness, torsional strength, and torsional stiffness. No assumption is made regarding the trailing-edge thickness; the optimum value is determined in the calculations as a function of the base pressure. To illustrate the general method, the optimum airfoil, defined as the airfoil having minimum pressure drag for a given auxiliary condition, is calculated in a second part of the report using the equations of linearized supersonic flow.

Chapman, Dean R↗
NASA NTRS1989

Correlation of Puma airloads: Lifting-line and wake calculation

A cooperative program undertaken by organizations in the United States, England, France, and Australia has assessed the strengths and weaknesses of four lifting-line/wake methods and three CFD methods by comparing their predictions with the data obtained in flight trials of a research Puma. The Puma was tested in two configurations: a mixed bladed rotor with instrumented rectangular tip blades, and a configuration with four identical swept tip blades. The results are examined of the lifting-line predictions. The better lifting-line methods show good agreement with lift at the blade tip for the configuration with four swept tips; the moment is well predicted at 0.92 R, but deteriorates outboard. The predictions for the mixed bladed rotor configuration range from fair to good. The lift prediction is better for the swept tip blade than for the rectangular tip blade, but the reasons for this cannot be determined because of the unmodeled effects of the mixed bladed rotor.

Bousman, William G.↗
DOE OSTI2024

Magnetic interactions and excitations in SrMnSb 2

The magnetic interactions in the antiferromagnetic (AFM) Dirac semimetal candidate SrMnSb 2 are investigated using ab initio linear response theory and inelastic neutron scattering (INS). Our calculations reveal that the first two nearest in-plane couplings (J 1 and J 2 ) are both AFM in nature, indicating a significant degree of spin frustration, which aligns with experimental observations. The orbital resolution of exchange interactions shows that J 1 and J 2 are dominated by direct and superexchange, respectively. In a broader context, a rigid-band model suggests that electron doping fills the minority spin channel and results in a decrease in the AFM coupling strength for both J 1 and J 2 . To better compare with INS measurements, we calculate the spin-wave spectra within a linear spin-wave theory, utilizing the computed exchange parameters. Although the calculated spin-wave spectra somewhat overestimate the magnon bandwidth, they exhibit overall good agreement with measurements from INS experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1980

Calculational investigation of impact cratering dynamics - Material motions during the crater growth period

The considered investigation was conducted in connection with studies which are to provide a better understanding of the detailed dynamics of impact cratering processes. Such an understanding is vital for a comprehension of planetary surfaces. The investigation is the continuation of a study of impact dynamics in a uniform, nongeologic material at impact velocities achievable in laboratory-scale experiments conducted by Thomsen et al. (1979). A calculation of a 6 km/sec impact of a 0.3 g spherical 2024 aluminum projectile into low strength (50 kPa) homogeneous plasticene clay has been continued from 18 microseconds to past 600 microseconds. The cratering flow field, defined as the material flow field in the target beyond the transient cavity but well behind the outgoing shock wave, has been analyzed in detail to see how applicable the Maxwell Z-Model, developed from analysis of near-surface explosion cratering calculations, is to impact cratering

Austin, M. G.↗
DOE OSTI2025

Electronic density of states as the descriptor of elastic bond strength, ductility, and local lattice distortion in BCC refractory alloys

Although electronic density of states (DOS) is fundamental to materials properties, its general relationship to mechanical properties of alloys is not well established. In this paper, using density functional theory (DFT) calculations, we show that the electronic occupancy at the Fermi level, N(E f ), obtained from DOS is a key descriptor of alloy strength and ductility. Our comprehensive analysis of numerous body centered cubic (BCC) refractory high entropy alloys (RHEAs) shows an overwhelming correlation that low N(E f ) indicates strong bonds that have high stiffness resulting in high elastic constants. High bond stiffness indicates presence of covalent nature of bonds that are directional in nature resulting in resistance to deformation leading to high bulk (B) and shear (G) moduli. Consequently, N(E f ) provides a direct correlation to the tendency of alloy ductility evidenced in the Pugh ratio (G/B). As stiffer bonds result in lower local lattice distortion (LLD), N(E f ) are LLD are also found to be corelated which opens up a correlation to solid solution strengthening and yield strength. Thus, this work unveils fundamental correlations between N(E f ) and (1) elastic bond strength, (2) ductility, and (3) LLD. These correlations open opportunities for the design of high strength high ductile RHEAs.

36 MATERIALS SCIENCE↗