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Results for “predictive equivalence”

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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt

Abstract Atomistic modeling of chemically reactive systems has so far relied on either expensive ab initio methods or bond-order force fields requiring arduous parametrization. Here, we describe a Bayesian active learning framework for autonomous “on-the-fly” training of fast and accurate reactive many-body force fields during molecular dynamics simulations. At each time-step, predictive uncertainties of a sparse Gaussian process are evaluated to automatically determine whether additional ab initio training data are needed. We introduce a general method for mapping trained kernel models onto equivalent polynomial models whose prediction cost is much lower and independent of the training set size. As a demonstration, we perform direct two-phase simulations of heterogeneous H 2 turnover on the Pt(111) catalyst surface at chemical accuracy. The model trains itself in three days and performs at twice the speed of a ReaxFF model, while maintaining much higher fidelity to DFT and excellent agreement with experiment.

42 ENGINEERING↗
NASA NTRS1990

Iron K-shell emission from NGC 1068

The X-ray iron line emission from NGC 1068 is modeled using the new multiline, multilevel, non-LTE radiative transport code Altair and a detailed atomic model for Ne-like through-stripped iron. The X-rays passing through the ionized gas induce iron K-alpha line emission. The atomic model was constructed to describe in detail the K-shell ionization and K-alpha line emission, as well as to calculate the ionization state properly. A greater equivalent width than previously predicted is found because the observed K-alpha line is produced not only by fluorescence but also by line scattering of the continuum into the line of sight. The K-alpha equivalent width and energy are functions not only of the ionization parameter, but also of the column depth and temperature. For a likely model of NGC 1068, it is found that the iron abundance is about twice solar, but that modifications of this model may permit a smaller abundance.

Band, David L.↗
DOE OSTI2025

Accelerating charge estimation in molecular dynamics simulations using physics-informed neural networks: corrosion applications

Molecular Dynamics (MD) simulations are used to understand the effects of corrosion on metallic materials in salt brine. Reactive force fields in classical MD enable accurate modeling of bond formation and breakage in the aqueous medium and at the metal-electrolyte interface, while also facilitating dynamic partial charge equilibration. However, MD simulations are computationally intensive and unsuitable for modeling the long time scales characteristic of corrosive phenomena. To address this, we develop reduced-order machine learning models that provide accurate and efficient predictions of charge density in corrosive environments. Specifically, we use Long Short-Term Memory (LSTM) networks to forecast charge density evolution based on atomic environments represented by Smooth Overlap of Atomic Positions (SOAP) descriptors. A physics-informed loss function enforces charge neutrality and electronegativity equivalence. The atomic charges predicted by the deep learning model trained on this work were obtained two orders of magnitude faster than those from molecular dynamics (MD) simulations, with an error of less than 3% compared to the MD-obtained charges, even in extrapolative scenarios, while adhering to physical constraints. This demonstrates the excellent accuracy, computational efficiency, and validity of the developed model. Lastly, even though developed for corrosion, these protocols are formulated in a phenomenon-agnostic manner, allowing application to various variable-charge interatomic potentials and related fields.

Atomistic models↗
NASA NTRS1975

Observations and theory of Mg II lines in early type stars. II - Theory and predicted profiles. III - The observations and a comparison with the predictions

Profiles of the UV Mg II lines in the spectra of early type stars are computed in a grid of model atmospheres with effective temperatures between 8000 and 35,000 K and log g values of 2.5 to 4.0 using the LTE and non-LTE theories of line formation. The theoretical results indicate that the line cores are strengthened by non-LTE effects over the entire temperature range, resonance-line wings are weaker in the cooler models than in the LTE case, and very large deviations from LTE occur in the hot low-gravity models. These predictions are compared with the equivalent widths of the UV Mg II lines in 106 stars and of the visual lines in 48 stars (spectral types O4 to A3). The observed equivalent widths of normal stars in luminosity classes II through V are found to agree with the predictions over the entire range from O8 to A2 if a certain Mg/H abundance is adopted. The line intensities observed in supergiants, Be, Bp, and Ap stars are discussed.

Snijders, M. A. J.↗
DOE OSTI2020

How wind speed shear and directional veer affect the power production of a megawatt-scale operational wind turbine

Most megawatt-scale wind turbines align themselves into the wind as defined by the wind speed at or near the center of the rotor (hub height). However, both wind speed and wind direction can change with height across the area swept by the turbine blades. A turbine aligned to hub-height winds might experience suboptimal or superoptimal power production, depending on the changes in the vertical profile of wind, also known as shear. Using observed winds and power production over 6 months at a site in the high plains of North America, we quantify the sensitivity of a wind turbine's power production to wind speed shear and directional veer as well as atmospheric stability. We measure shear using metrics such as α (the log-law wind shear exponent), β bulk (a measure of bulk rotor-disk-layer veer), β total (a measure of total rotor-disk-layer veer), and rotor-equivalent wind speed (REWS; a measure of actual momentum encountered by the turbine by accounting for shear). We also consider the REWS with the inclusion of directional veer, REWS θ , although statistically significant differences in power production do not occur between REWS and REWS θ at our site. When REWS differs from the hub-height wind speed (as measured by either the lidar or a transfer function-corrected nacelle anemometer), the turbine power generation also differs from the mean power curve in a statistically significant way. This change in power can be more than 70 kW or up to 5 % of the rated power for a single 1.5 MW utility-scale turbine. Over a theoretical 100-turbine wind farm, these changes could lead to instantaneous power prediction gains or losses equivalent to the addition or loss of multiple utility-scale turbines. At this site, REWS is the most useful metric for segregating the turbine's power curve into high and low cases of power production when compared to the other shear or stability metrics. Therefore, REWS enables improved forecasts of power production.

17 WIND ENERGY↗
NASA NTRS1992

Determination of parameters of a new method for predicting alloy properties

Recently, a semiempirical method for alloys based on equivalent crystal theory was introduced. The method successfully predicts the concentration dependence of the heat of formation and lattice parameter of binary alloys. A study of the parameters of the method is presented, along with new results for (gamma)Fe-Pd and (gamma)Fe-Ni alloys.

Bozzolo, Guillermo↗
NASA NTRS2010

Frequencies and Flutter Speed Estimation for Damaged Aircraft Wing Using Scaled Equivalent Plate Analysis

Equivalent plate analysis is often used to replace the computationally expensive finite element analysis in initial design stages or in conceptual design of aircraft wing structures. The equivalent plate model can also be used to design a wind tunnel model to match the stiffness characteristics of the wing box of a full-scale aircraft wing model while satisfying strength-based requirements An equivalent plate analysis technique is presented to predict the static and dynamic response of an aircraft wing with or without damage. First, a geometric scale factor and a dynamic pressure scale factor are defined to relate the stiffness, load and deformation of the equivalent plate to the aircraft wing. A procedure using an optimization technique is presented to create scaled equivalent plate models from the full scale aircraft wing using geometric and dynamic pressure scale factors. The scaled models are constructed by matching the stiffness of the scaled equivalent plate with the scaled aircraft wing stiffness. It is demonstrated that the scaled equivalent plate model can be used to predict the deformation of the aircraft wing accurately. Once the full equivalent plate geometry is obtained, any other scaled equivalent plate geometry can be obtained using the geometric scale factor. Next, an average frequency scale factor is defined as the average ratio of the frequencies of the aircraft wing to the frequencies of the full-scaled equivalent plate. The average frequency scale factor combined with the geometric scale factor is used to predict the frequency response of the aircraft wing from the scaled equivalent plate analysis. A procedure is outlined to estimate the frequency response and the flutter speed of an aircraft wing from the equivalent plate analysis using the frequency scale factor and geometric scale factor. The equivalent plate analysis is demonstrated using an aircraft wing without damage and another with damage. Both of the problems show that the scaled equivalent plate analysis can be successfully used to predict the frequencies and flutter speed of a typical aircraft wing.

Krishnamurthy, Thiagarajan↗
DOE OSTI2022

Time reversal in a phononic crystal using finite-element modeling and an equivalent circuit model

A phononic crystal acts as a dispersive medium with a phase speed that is lower than the bulk wave speed at frequencies below the resonance of a single resonator. Time reversal is used to compensate for the phase shifts caused by individual resonators as the waves enter the medium and enable focusing of acoustic waves among the crystal. An equivalent circuit, which can predict the dispersion and attenuation of the crystal model, is shown and compared to a full-wave finite-element simulation in frequency and time. The phase shift due to a single resonator is also depicted.

Kingsley, Adam D. (ORCID:0000000226611788)↗
DOE OSTI2020

Heterotrophic Thaumarchaea with Small Genomes Are Widespread in the Dark Ocean

The Thaumarchaeota is a diverse archaeal phylum comprising numerous lineages that play key roles in global biogeochemical cycling, particularly in the ocean. To date, all genomically characterized marine thaumarchaea are reported to be chemolithoautotrophic ammonia oxidizers. In this study, we report a group of putatively heterotrophic marine thaumarchaea (HMT) with small genome sizes that is globally abundant in the mesopelagic, apparently lacking the ability to oxidize ammonia. We assembled five HMT genomes from metagenomic data and show that they form a deeply branching sister lineage to the ammonia-oxidizing archaea (AOA). We identify this group in metagenomes from mesopelagic waters in all major ocean basins, with abundances reaching up to 6% of that of AOA. Surprisingly, we predict the HMT have small genomes of ~1 Mbp, and our ancestral state reconstruction indicates this lineage has undergone substantial genome reduction compared to other related archaea. The genomic repertoire of HMT indicates a versatile metabolism for aerobic chemoorganoheterotrophy that includes a divergent form III-a RuBisCO, a 2M respiratory complex I that has been hypothesized to increase energetic efficiency, and a three-subunit heme-copper oxidase complex IV that is absent from AOA. We also identify 21 pyrroloquinoline quinone (PQQ)-dependent dehydrogenases that are predicted to supply reducing equivalents to the electron transport chain and are among the most highly expressed HMT genes, suggesting these enzymes play an important role in the physiology of this group. Our results suggest that heterotrophic members of the Thaumarchaeota are widespread in the ocean and potentially play key roles in global chemical transformations.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1976

Langley facility for tests at Mach 7 of subscale, hydrogen-burning, airframe-integratable, scramjet models

Modifications to a 20-megawatt arc-heated facility for testing a hydrogen-burning, airframe-integratable, subscale, scramjet model are described. Arc-heated flow is mixed with unheated air to furnish a test flow duplicating Mach 7 flight. (Stagnation temperature is 2220 K.) Modifications to the commercially available heater to improve survivability and smoothness are described. Pitot profiles show uniform flow and a slightly thinner nozzle boundary layer than predicted. Comparison of the tunnel boundary layer, which will be ingested by the engine model, with the boundary layer that a flight engine might ingest from its vehicle forebody shows a difference in the density distribution through the boundary layer. Calculations of wall heating and transient wall temperatures of the engine model show that for a 30-sec burn, the heat sink model requires cooling at selected locations to avoid thermal-stress, cycle-life problems. Model performance predictions show that fuel equivalence ratio and nozzle exit area both have large effects on thrust. Average inlet entrance Mach number (as affected by boundary-layer ingestion) has little effect on thrust.

Boatright, W. B.↗
NASA NTRS1978

Upgraded viscous flow analysis of multielement airfoils

A description of an improved version of the NASA/Lockheed multielement airfoil analysis computer program is presented. The improvements include several major modifications of the aerodynamic model as well as substantial changes of the computer code. The modifications of the aerodynamic model comprise the representation of the boundary layer and wake displacement effects with an equivalent source distribution, the prediction of wake parameters with Green's lag-entrainment method, the calculation of turbulent boundary layer separation with the method of Nash and Hicks, the estimation of the onset of confluent boundary layer separation with a modified form of Goradia's method, and the prediction of profile drag with the formula of Squire and Young. The paper further describes the modifications of the computer program for which the structured approach to computer software development was employed. Important aspects of the structured program development such as the functional decomposition of the aerodynamic theory and its numerical implementation, the analysis of the data flow within the code, and the application of a pseudo code are discussed.

Brune, G. W.↗
NASA NTRS1979

Upgraded viscous flow analysis of multi-element airfoils

A description of an improved version of the NASA/Lockheed multi-element airfoil analysis computer program is presented. The improvements include several major modifications of the aerodynamic model as well as substantial changes of the computer code. The modifications of the aerodynamic model comprise the representation of the boundary layer and wake displacement effects with an equivalent source distribution, the prediction of wake parameters with Green's lag-entrainment method, the calculation of turbulent boundary layer separation with the method of Nash and Hicks, the estimation of the onset of confluent boundary layer separation with a modified form of Goradia's method, and the prediction of profile drag with the formula of Squire and Young. The modifications of the computer program for which the structured approach to computer software development was employed are also described. Important aspects of the structured program development such as the functional decomposition of the aerodynamic theory and its numerical implementation, the analysis of the data flow within the code, and the application of a pseudo code are discussed.

Brune, G. W.↗
NASA NTRS1980

On the equivalence between semiempirical fracture analyses and R-curves

The relationship between the R-curves and semiempirical fracture analyses (SEFA) is investigated theoretically using a hypothetical material. Equivalent R-curves (ERC) are developed for real materials using data from the literature. It is shown that for each SEFA there is an ERC whose magnitude and shape are determined by the SEFA formulation and its empirical parameters. The ERC is equivalent in that it predicts exactly the same relationship between the fracture stress and the initial crack length (residual strength) as the SEFA. If the effective R-curve is unique, then the various empirical parameters cannot be constant, and vice versa. However, for one of the SEFA examined, Newman's SEFA, parameter variations are small enough to be within the range of normal data scatter for real materials.

Orange, T. W.↗
NASA NTRS1986

Development of AC impedance methods for evaluating corroding metal surfaces and coatings

In an effort to investigate metal surface corrosion and the breakdown of metal protective coatings the AC Impedance Method was applied to zinc chromate primer coated 2219-T87 aluminum. The model 368-1 AC Impedance Measurement System recently acquired by the MSFC Corrosion Research Branch was used to monitor changing properties of coated aluminum disks immersed in 3.5% NaCl buffered at ph 5.5 over three to four weeks. The DC polarization resistance runs were performed on the same samples. The corrosion system can be represented by an electronic analog called an equivalent circuit that consists of transistors and capacitors in specific arrangements. This equivalent circuit parallels the impedance behavior of the corrosion system during a frequency scan. Values for resistances and capacities that can be assigned in the equivalent circuit following a least squares analysis of the data describe changes that occur on the corroding metal surface and in the protective coating. A suitable equivalent circuit was determined that predicts the correct Bode phase and magnitude for the experimental sample. The DC corrosion current density data are related to equivalent circuit element parameters.

Knockemus, Ward↗
NASA NTRS1987

Core formation in the shergottite parent body and comparison with the earth

Abundances of elements in shergottite, nakhlite, and Chassigny meteorites which originated on a single planet, the shergottite parent body (SPB), were examined with the aim of elucidating the chemical conditions of metal separation and core formation in the SPB and of testing present models of planetary core formation. Using partition coefficients and the SPB mantle composition determined in earlier studies, the abundances of Ag, Au, Co, Ga, Mo, Ni, P, Re, S, and W were modeled, with free parameters being oxygen fugacity, proportion of solid metal formed, proportion of metallic liquid formed, and proportion of silicate that is molten. It is shown that the abundances of all elements (except Mo) could be reproduced using models with these four free parameters. In contrast to the SPB, an equivalent model used to predict element abundances in the earth's mantle was shown by Jones and Drake (1986) to be inadequate; there is at present no hypothesis capable of quantitatively reproducing the elemental abundances of the earth's mantle. The contrast suggests that these two terrestrial planets (assuming that the SPB is Mars) may have accreted or differentiated differently.

Treiman, Allan H.↗
NASA NTRS1986

Ion acceleration - A phenomenon characteristic of the 'expansion of plasma into a vacuum'

The physics of the complex process by which plasma expands across a strong density gradient is briefly discussed with particular emphasis on the resulting ion acceleration. The results from a laboratory experiment that addresses the steady-state expansion of a collisionless, streaming plasma into the wake of a body are presented. The experimental results are in good qualitative agreement with theoretical predictions, thereby demonstrating the equivalence of expansion with distance in the flow direction to time in the one-dimensional theory. On this basis, the potential application of the plasma process in space plasma physics is mentioned.

Samir, Uri↗
NASA NTRS1988

Shape sensitivity analysis of flutter response of a laminated wing

A method is presented for calculating the shape sensitivity of a wing aeroelastic response with respect to changes in geometric shape. Yates' modified strip method is used in conjunction with Giles' equivalent plate analysis to predict the flutter speed, frequency, and reduced frequency of the wing. Three methods are used to calculate the sensitivity of the eigenvalue. The first method is purely a finite difference calculation of the eigenvalue derivative directly from the solution of the flutter problem corresponding to the two different values of the shape parameters. The second method uses an analytic expression for the eigenvalue sensitivities of a general complex matrix, where the derivatives of the aerodynamic, mass, and stiffness matrices are computed using a finite difference approximation. The third method also uses an analytic expression for the eigenvalue sensitivities, but the aerodynamic matrix is computed analytically. All three methods are found to be in good agreement with each other. The sensitivities of the eigenvalues were used to predict the flutter speed, frequency, and reduced frequency. These approximations were found to be in good agreement with those obtained using a complete reanalysis.

Bergen, Fred D.↗