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At least 1,063 records · Page 59

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NASA NTRS2010

Roles of Engineering Correlations in Hypersonic Entry Boundary Layer Transition Prediction

Efforts to design and operate hypersonic entry vehicles are constrained by many considerations that involve all aspects of an entry vehicle system. One of the more significant physical phenomenon that affect entry trajectory and thermal protection system design is the occurrence of boundary layer transition from a laminar to turbulent state. During the Space Shuttle Return To Flight activity following the loss of Columbia and her crew of seven, NASA's entry aerothermodynamics community implemented an engineering correlation based framework for the prediction of boundary layer transition on the Orbiter. The methodology for this implementation relies upon the framework of correlation techniques that have been in use for several decades. What makes the Orbiter boundary layer transition correlation implementation unique is that a statistically significant data set was acquired in multiple ground test facilities, flight data exists to assist in establishing a better correlation and the framework was founded upon state of the art chemical nonequilibrium Navier Stokes flow field simulations. The basic tenets that guided the formulation and implementation of the Orbiter Return To Flight boundary layer transition prediction capability will be reviewed as a recommended format for future empirical correlation efforts. The validity of this approach has since been demonstrated by very favorable comparison of recent entry flight testing performed with the Orbiter Discovery, which will be graphically summarized. These flight data can provide a means to validate discrete protuberance engineering correlation approaches as well as high fidelity prediction methods to higher confidence. The results of these Orbiter engineering and flight test activities only serve to reinforce the essential role that engineering correlations currently exercise in the design and operation of entry vehicles. The framework of information-related to the Orbiter empirical boundary layer transition prediction capability will be utilized to establish a fresh perspective on this role, to illustrate how quantitative statistical evaluations of empirical correlations can and should be used to assess accuracy and to discuss what the authors' perceive as a recent heightened interest in the application of high fidelity numerical modeling of boundary layer transition. Concrete results will also be developed related to empirical boundary layer transition onset correlations. This will include assessment of the discrete protuberance boundary layer transition onset data assembled for the Orbiter configuration during post-Columbia Return To Flight. Assessment of these data will conclude that momentum thickness Reynolds number based correlations have superior coefficients and uncertainty in comparison to roughness height based Reynolds numbers, aka Re(sub k) or Re(sub kk). In addition, linear regression results from roughness height Reynolds number based correlations will be evaluated, leading to a hypothesis that non-continuum effects play a role in the processes associated with incipient boundary layer transition on discrete protuberances.

Campbell, Charles H.↗

NASA NTRS1999

Validity of the Relation Between Spontaneous and Stimulated Emissions in Semiconductors

The Einstein relation between spontaneous emission and absorption was originally derived for a system consists of a two-state subsystem representing matter and harmonic fields representing radiation. The derivation is based on the detailed balance between these two subsystems under thermal equilibrium. The relationship was later investigated in connection with the interactions between radiation field and solids or semiconductors. The simple derivation dose not hold for semiconductors in general. In certain limiting cases, simple relation was obtained. The validity of this relation is important not only because of its fundamental role connecting two of the most fundamental optical processes in semiconductors, but mostly also because of its wide use as a practical method to measure the optical gain of a semiconductor. The validity of this relation for semiconductors has been an issue of controversial for some time. In this paper we numerically examine the validity of this relationship for several different lineshapes including Lorentzian, Gaussian, Sech, and a convoluted double Lorentzians (CDL). We find out that at relatively low density above transparency level, all first three lineshapes violate the Einstein relation. The relation is approximately valid at high density. At very high density, the validity of the Einstein relation holds well for all three lineshapes. The reason behind this observation is explained. The CDL lineshape has been shown analytically to obey the Einstein relationship previously. We show that for a 2D semiconductor with parabolic bands, the CDL lineshape can be integrated analytically. This analytic lineshape is compared with a simple Lorentzian lineshape.

Ning, Cun-Zheng↗

DOE OSTI2021

Unexpected Scaling of Peak Acceleration for a Yielding Mass-Spring System Subjected to a Triangular Base Acceleration Pulse

The use of bounding scenarios is a common practice that greatly simplifies the design and qualification of structures. However, this approach implicitly assumes that the quantities of interest increase monotonically with the input to the structure, which is not necessarily true for nonlinear structures. This paper surveys the literature for observations of nonmonotonic behavior of nonlinear systems and finds such observations in both the earthquake engineering and applied mechanics literature. Numerical simulations of a single degree-of-freedom mass-spring system with an elastic–plastic spring subjected to a triangular base acceleration pulse are then presented, and it is shown that the relative acceleration of this system scales nonmonotonically with the input magnitude in some cases. The equation of motion for this system is solved symbolically and an approximate expression for the relative acceleration is developed, which qualitatively agrees with the nonmonotonic behavior seen in the numerical results. The nonmonotonicity is investigated and found to be a result of dynamics excited by the discontinuous derivative of the base acceleration pulse, the magnitude of which scales nonmonotonically with the input magnitude due to the fact that the first yield of the spring occurs earlier as the input magnitude is increased. The relevance of this finding within the context of defining bounding scenarios is discussed, and it is recommended that modeling be used to perform a survey of the full range of possible inputs prior to defining bounding scenarios.

42 ENGINEERING↗

DOE OSTI2022

Soils and sediments host Thermoplasmata archaea encoding novel copper membrane monooxygenases (CuMMOs)

Copper membrane monooxygenases (CuMMOs) play critical roles in the global carbon and nitrogen cycles. Organisms harboring these enzymes perform the first, and rate limiting, step in aerobic oxidation of ammonia, methane, or other simple hydrocarbons. Within archaea, only organisms in the order Nitrososphaerales (Thaumarchaeota) encode CuMMOs, which function exclusively as ammonia monooxygenases. From grassland and hillslope soils and aquifer sediments, we identified 20 genomes from distinct archaeal species encoding divergent CuMMO sequences. These archaea are phylogenetically clustered in a previously unnamed Thermoplasmatota order, herein named the Ca. Angelarchaeales. The CuMMO proteins in Ca. Angelarchaeales are more similar in structure to those in Nitrososphaerales than those of bacteria, and contain all functional residues required for general monooxygenase activity. Ca. Angelarchaeales genomes are significantly enriched in blue copper proteins (BCPs) relative to sibling lineages, including plastocyanin-like electron carriers and divergent nitrite reductase-like (nirk) 2-domain cupredoxin proteins co-located with electron transport machinery. Ca. Angelarchaeales also encode significant capacity for peptide/amino acid uptake and degradation and share numerous electron transport mechanisms with the Nitrososphaerales. Ca. Angelarchaeales are detected at high relative abundance in some of the environments where their genomes originated from. While the exact substrate specificities of the novel CuMMOs identified here have yet to be determined, activity on ammonia is possible given their metabolic and ecological context. The identification of an archaeal CuMMO outside of the Nitrososphaerales significantly expands the known diversity of CuMMO enzymes in archaea and suggests previously unaccounted organisms contribute to critical global nitrogen and/or carbon cycling functions.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Bayesian merging of numerical modeling and remote sensing for saltwater intrusion quantification in the Vietnamese Mekong Delta

Saltwater intrusion has become one of the most concerning issues in the Vietnamese Mekong Delta (VMD) due to its increasing impacts on agriculture and food security of Vietnam. Reliable estimation of salinity plays a crucial role to mitigate the impacts of saltwater intrusion. Here, this study developed a hybrid technique that merges satellite imagery with numerical simulations to improve the estimation of salinity in the VMD. The salinity derived from Landsat images and by numerical simulations was fused using the Bayesian inference technique. The results indicate that our technique significantly reduces the uncertainties and improves the accuracy of salinity estimates. The Nash–Sutcliffe coefficient is 0.74, which is much higher than that of numerical simulation (0.63) and Landsat estimation (0.6). The correlation coefficient between the ensemble and measured salinity is relatively high (0.88). The variance of the ensemble salinity errors (5.0 ppt 2 ) is lower than that of Landsat estimation (10.4 ppt 2 ) and numerical simulations (9.6 ppt 2 ). The proposed approach shows a great potential to combine multiple data sources of a variable of interest to improve its accuracy and reliability wherever these data are available.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2005

Impact into Coarse Grained Spheres

Several experimental studies [1,2,3] indicate that differences in the grain size of the target relative to the projectile could influence the cratering process. Impacts into coarse sand grains of size comparable to the projectile show some discrepancies with existing relationships for crater growth [e.g. 4]. Similarly, targets of ne grained, uniform in diameter glass spheres show differences in crater depth, transient crater diameter, and volume of ejecta excavated as a function of grain size [2,3]. The purpose of this work is to continue investigating how the relative grain size may influence early time coupling between a projectile and target, with implications for subsequent ejecta excavation and crater growth. In previous efforts we used numerical techniques to focus on the propagation of shock waves in coarse, granular media emphasizing the influence of relative grain size on crater growth, ejecta production, cratering efficiency, target strength, and crater shape [5,6,7]. In this study, we use experimental techniques - in part as a reality check for the numerical studies - to report on how coarse grained targets might influence ejecta excavation and crater shape. This body of work possesses important implications for ejecta excavation and cratering efficiency on asteroids that may possess rubble pile-like structures, and on planets that may possess either pre-fractured surfaces or large-scale heterogeneities in shock impedance.

Barnouin-Jha, O. S.↗

DOE OSTI2023

An asynchronous parallel high-throughput model calibration framework for crystal plasticity finite element constitutive models

Crystal plasticity finite element model (CPFEM) is a powerful numerical simulation in the integrated computational materials engineering toolboxes that relates microstructures to homogenized materials properties and establishes the structure–property linkages in computational materials science. However, to establish the predictive capability, one needs to calibrate the underlying constitutive model, verify the solution and validate the model prediction against experimental data. Bayesian optimization (BO) has stood out as a gradient-free efficient global optimization algorithm that is capable of calibrating constitutive models for CPFEM. Here in this paper, we apply a recently developed asynchronous parallel constrained BO algorithm to calibrate phenomenological constitutive models for stainless steel 304 L, Tantalum, and Cantor high-entropy alloy.

304L stainless steel↗

DOE OSTI2021

Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states

We report molecular-orbital-based machine learning (MOB-ML) provides a general framework for the prediction of accurate correlation energies at the cost of obtaining molecular orbitals. The application of Nesbet’s theorem makes it possible to recast a typical extrapolation task, training on correlation energies for small molecules and predicting correlation energies for large molecules, into an interpolation task based on the properties of orbital pairs. We demonstrate the importance of preserving physical constraints, including invariance conditions and size consistency, when generating the input for the machine learning model. Numerical improvements are demonstrated for different datasets covering total and relative energies for thermally accessible organic and transition-metal containing molecules, non-covalent interactions, and transition-state energies. MOB-ML requires training data from only 1% of the QM7b-T dataset (i.e., only 70 organic molecules with seven and fewer heavy atoms) to predict the total energy of the remaining 99% of this dataset with sub-kcal/mol accuracy. This MOB-ML model is significantly more accurate than other methods when transferred to a dataset comprising of 13 heavy atom molecules, exhibiting no loss of accuracy on a size intensive (i.e., per-electron) basis. It is shown that MOB-ML also works well for extrapolating to transition-state structures, predicting the barrier region for malonaldehyde intramolecular proton-transfer to within 0.35 kcal/mol when only trained on reactant/product-like structures. Finally, the use of the Gaussian process variance enables an active learning strategy for extending the MOB-ML model to new regions of chemical space with minimal effort. We demonstrate this active learning strategy by extending a QM7b-T model to describe non-covalent interactions in the protein backbone–backbone interaction dataset to an accuracy of 0.28 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Diagnostics for multiple frequency heating and investigation of underlying processes

The development of new facilities routinely challenges ion source designers to build and operate sources that can achieve ever higher beam intensities and energies. As shown in this work, electron cyclotron resonance ion sources have proven to be extremely capable in meeting these challenges through the production of intense beams of medium and high-charge state ions. As performance boundaries are pushed, source stability becomes an issue as does the technology required to meet the challenge. Multiple frequency heating, the simultaneous use of two or more plasma heating frequencies, is a powerful tool in meeting the simultaneous need of intensity and stability. Relatively straightforward to utilize, the technique has been employed at numerous facilities to increase beam current and achievable charge state while also stabilizing the plasma. Its application has expanded the operational boundaries of existing and next generation sources, demonstrating that these devices have not yet achieved their full operational potential. To better understand the underlying physics, the diagnostics used to probe the source operational boundaries and the plasma properties have become increasingly sophisticated. In concert with detailed modeling, they are beginning to provide insight into the heating mechanism and, with that, the prospect of future advances.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Connecting primordial gravitational waves and dark energy

Cosmic acceleration manifested in the early universe as inflation, generating primordial gravitational waves detectable in the cosmic microwave background (CMB) radiation. Cosmic acceleration is occurring again at present as dark energy, detectable in cosmic distance and structure surveys. We explore the intriguing idea of connecting the two occurrences through quintessential inflation by an α-attractor potential without a cosmological constant. For this model we demonstrate robustness of the connection 1 + w 0 ≈ 4/(3N 2 r) between the present day dark energy equation of state parameter w 0 and the primordial tensor to scalar ratio r for a wide range of initial conditions. Analytic and numerical solutions produce current thawing behavior, resulting in a tight relation w a ≈ -1.53(1 + w 0 )≈ -0.2 (4 × 10 -3 /r). Upcoming CMB and galaxy redshift surveys can test this consistency condition. In conclusion, within this model, lack of detection of a dark energy deviation from Λ predicts a higher r, and lack of detection of r predicts greater dark energy dynamics.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Newton versus the machine: solving the chaotic three-body problem using deep neural networks

ABSTRACT Since its formulation by Sir Isaac Newton, the problem of solving the equations of motion for three bodies under their own gravitational force has remained practically unsolved. Currently, the solution for a given initialization can only be found by performing laborious iterative calculations that have unpredictable and potentially infinite computational cost, due to the system’s chaotic nature. We show that an ensemble of converged solutions for the planar chaotic three-body problem obtained using an arbitrarily precise numerical integrator can be used to train a deep artificial neural network (ANN) that, over a bounded time interval, provides accurate solutions at a fixed computational cost and up to 100 million times faster than the numerical integrator. In addition, we demonstrate the importance of training an ANN using converged solutions from an arbitrary precise integrator, relative to solutions computed by a conventional fixed precision integrator, which can introduce errors in the training data, due to numerical round-off and time discretization, that are learned by the ANN. Our results provide evidence that, for computationally challenging regions of phase space, a trained ANN can replace existing numerical solvers, enabling fast and scalable simulations of many-body systems to shed light on outstanding phenomena such as the formation of black hole binary systems or the origin of the core collapse in dense star clusters.

Breen, Philip G.↗

DOE OSTI2024

A Phenomenological Thermal Spray Wall Interaction Modeling Framework Applied to a High Temperature Ignition Assistant Device

Airborne compression ignition engines must operate with reliable ignition systems to achieve proper ignition at every cycle, particularly at high altitudes. Glow-plug-based ignition-assistant (IA) devices can provide the necessary energy to preheat the fuel and ensure ignitability of the fuel-air mixture. Ignitability of liquid sprays can be facilitated via direct impingement onto the hot IA surface, however this comes with adverse effects on the IA durability. Therefore, optimizing an IA’s design requires detailed understanding of the physics of fuel spray impingement of superheated surfaces. While spray impingement on relatively low wall temperatures has been extensively studied and appropriate numerical models have been proposed through the years, fundamental understanding of high-speed liquid spray impingement on superheated walls is still elusive. This work aims to formulate a phenomenological thermal spray-wall interaction framework for modeling the film-boiling-induced heat transfer, atomization, and dispersion of fuel spray droplets impinging onto a superheated IA device. A qualitative comparison of the new phenomenological model is performed against optical experiments from the literature of an F-24 fuel spray injected onto an IA device located 12 mm away from the injector tip. The temperature of the IA was set at 1400 K. The fuel injection pressure was 400 bar, while the ambient gas pressure and temperature were 30 bar and 800 K, respectively. The performance of the phenomenological model is evaluated in comparison with two other state-of-art models from the literature. A qualitative analysis of the different spray and fuel-air mixture characteristics is performed to outline the differences in the predictions offered by the new phenomenological model and the two state-of-art spray-wall interaction models.

droplet dispersion↗

DOE OSTI2025

Microstructure Scale Lithium-Ion Battery Modeling: Part I. On Through-Plane Heterogeneity, Impact of Mesh Representation, and Differences between Macro- and Microscale Models

Li-ion battery performance and degradation are strongly correlated with the electrode microstructures and can be modeled at different scales, each with their own limitations. Herein, we compare predictions achieved with a macro- and a micro-scale model, that is, respectively, neglecting or considering the microstructural heterogeneity of the composite electrodes, on virtual numerically generated and real microstructures. While both models are in relative agreement at the low charge rates, differences arise for fast charging scenarios and especially for the real, highly heterogenous, microstructures. The microscale model predicts that electrolyte concentration saturation and depletion, respectively, at the back of the cathode and of the anode are exacerbated, and that lithium plating occurs earlier for real microstructures. The present work also indicates that the mesh representation significantly impacts the microscale model predictions, and consequently that microscale models should add surface area as a parameter to consider explicitly surface roughness. This article is the first of a series, with subsequent entries further investigating in-plane heterogeneities, lithium plating, and the impact of microstructure representativity on model predictions.

25 ENERGY STORAGE↗

DOE OSTI2025

Ab initio equation of state for vanadium

Accurate materials’ equations of state (EOS) are essential for understanding materials properties as well as for use in multiphysics simulations. In particular, hydrodynamics simulations are based on three fundamental conservation laws (mass, momentum and energy) that form an under-determined system of equations. The equation of state serves as an additional closure relation between thermodynamic variables for a given material that enables numerical hydrodynamics simulation. In this report, we focus on the development of an ab initio EOS for the body centered cubic (BCC) phase of Vanadium (V) for eventual integration into a multiphase EOS in the OpenSesame EOS database.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A Tidal Origin for a Three-body Resonance in Kepler-221

Over the course of the last two decades, traditional models of planet formation have been repeatedly challenged by the emerging census of extrasolar planets. Key among them is the orbital architecture problem: while standard models of orbital migration predict resonant orbits for short-period objects, most planets do not appear to lie in orbital resonances. Here, we show that the four-planet system Kepler-221, not previously recognized to have active orbital resonances, has a three-body commensurability relation unique within the Kepler sample. Using a suite of numerical experiments as well as a perturbative analysis, we demonstrate that this system likely began as a resonant chain and proceeded to undergo large-scale divergence away from resonance, under the action of tidal dissipation. Our results further indicate that obliquity tides, driven by a secular spin–orbit resonance and mutual inclination, are an excellent candidate for driving this orbital divergence, and that the high tidal luminosity may also explain the anomalous size of planet b, which lies within the Fulton radius gap.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1973

Analysis of a two-dimensional type 6 shock-interference pattern using a perfect-gas code and a real-gas code

Numerical codes were developed to calculate the two dimensional flow field which results when supersonic flow encounters double wedge configurations whose angles are such that a type 4 pattern occurs. The flow field model included the shock interaction phenomena for a delta wing orbiter. Two numerical codes were developed, one which used the perfect gas relations and a second which incorporated a Mollier table to define equilibrium air properties. The two codes were used to generate theoretical surface pressure and heat transfer distributions for velocities from 3,821 feet per second to an entry condition of 25,000 feet per second.

Bertin, J. J.↗

NASA NTRS1973

Computational considerations in application of the finite element method for analysis of unsteady flow around airfoils.

Difficulties related to the application of the finite element method for numerical solution of the Navier-Stokes equation are discussed. The unsteady flow around a stationary and oscillating NACA 0012 airfoil was analyzed. In an effort to establish the range of applicability of the developed numerical method, the accuracy and stability problems in representing unsteady flow patterns and determining pressure distribution around the airfoil were investigated. Error involved in determining the velocity field and in the numerical integration of the discretized equations were analyzed in terms of geometry of the finite element gridwork, boundary conditions for stationary and oscillating airfoils, angles of attack and flow conditions.

Bratanow, T.↗

NASA NTRS1968

Concepts for a theoretical and experimental study of lifting rotor random loads and vibrations, Phase 2

A comparison with NASA conducted simulator studies has shown that the approximate digital method for computing rotor blade flapping responses to random inputs, tentatively suggested in Phase I Report, gives with increasing rotor advance ratio the wrong trend. Consequently, three alternative methods of solution have been considered and are described: (1) an approximate method based on the functional relation between input and output double frequency spectra, (2) a numerical method based on the system responses to deterministic inputs and (3) a perturbation approach. Among these the perturbation method requires the least amount of computation and has been developed in two forms - the first form to obtain the response correlation function and the second for the time averaged spectra of flapping oscillations.

Hohenemser, K. H.↗