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NASA NTRS1991

Characteristic eddy decomposition of turbulence in a channel

The proper orthogonal decomposition technique (Lumley's decomposition) is applied to the turbulent flow in a channel to extract coherent structures by decomposing the velocity field into characteristic eddies with random coefficients. In the homogeneous spatial directions, a generaliztion of the shot-noise expansion is used to determine the characteristic eddies. In this expansion, the Fourier coefficients of the characteristic eddy cannot be obtained from the second-order statistics. Three different techniques are used to determine the phases of these coefficients. They are based on: (1) the bispectrum, (2) a spatial compactness requirement, and (3) a functional continuity argument. Results from these three techniques are found to be similar in most respects. The implications of these techniques and the shot-noise expansion are discussed. The dominant eddy is found to contribute as much as 76 percent to the turbulent kinetic energy. In both 2D and 3D, the characteristic eddies consist of an ejection region straddled by streamwise vortices that leave the wall in the very short streamwise distance of about 100 wall units.

Moin, Parviz↗

NASA NTRS1994

Observed correlations between winter-mean tropospheric and stratospheric circulation anomalies

It is shown that interannual variability of the northern winter stratospheric flow in 1964-1993 was closely linked to large-scale circulation anomalies in the middle troposphere. Of the known tropospheric teleconnection patterns, the one having the strongest relation to the DJF (December-February) zonal-mean stratospheric flow was the North Atlantic Oscillation (NAO). Singular value decomposition between the 500 and 50-hPa geopotential heights produced a 500-hPa structure containing elements of the NAO pattern, but including an anomaly in eastern Siberia. During this time period, the correlation of NAO-related modes to the polar lower stratosphere exceeded that of the equatorial quasi-biennial oscillation.

Baldwin, Mark P.↗

NASA NTRS1994

Understanding software faults and their role in software reliability modeling

This study is a direct result of an on-going project to model the reliability of a large real-time control avionics system. In previous modeling efforts with this system, hardware reliability models were applied in modeling the reliability behavior of this system. In an attempt to enhance the performance of the adapted reliability models, certain software attributes were introduced in these models to control for differences between programs and also sequential executions of the same program. As the basic nature of the software attributes that affect software reliability become better understood in the modeling process, this information begins to have important implications on the software development process. A significant problem arises when raw attribute measures are to be used in statistical models as predictors, for example, of measures of software quality. This is because many of the metrics are highly correlated. Consider the two attributes: lines of code, LOC, and number of program statements, Stmts. In this case, it is quite obvious that a program with a high value of LOC probably will also have a relatively high value of Stmts. In the case of low level languages, such as assembly language programs, there might be a one-to-one relationship between the statement count and the lines of code. When there is a complete absence of linear relationship among the metrics, they are said to be orthogonal or uncorrelated. Usually the lack of orthogonality is not serious enough to affect a statistical analysis. However, for the purposes of some statistical analysis such as multiple regression, the software metrics are so strongly interrelated that the regression results may be ambiguous and possibly even misleading. Typically, it is difficult to estimate the unique effects of individual software metrics in the regression equation. The estimated values of the coefficients are very sensitive to slight changes in the data and to the addition or deletion of variables in the regression equation. Since most of the existing metrics have common elements and are linear combinations of these common elements, it seems reasonable to investigate the structure of the underlying common factors or components that make up the raw metrics. The technique we have chosen to use to explore this structure is a procedure called principal components analysis. Principal components analysis is a decomposition technique that may be used to detect and analyze collinearity in software metrics. When confronted with a large number of metrics measuring a single construct, it may be desirable to represent the set by some smaller number of variables that convey all, or most, of the information in the original set. Principal components are linear transformations of a set of random variables that summarize the information contained in the variables. The transformations are chosen so that the first component accounts for the maximal amount of variation of the measures of any possible linear transform; the second component accounts for the maximal amount of residual variation; and so on. The principal components are constructed so that they represent transformed scores on dimensions that are orthogonal. Through the use of principal components analysis, it is possible to have a set of highly related software attributes mapped into a small number of uncorrelated attribute domains. This definitively solves the problem of multi-collinearity in subsequent regression analysis. There are many software metrics in the literature, but principal component analysis reveals that there are few distinct sources of variation, i.e. dimensions, in this set of metrics. It would appear perfectly reasonable to characterize the measurable attributes of a program with a simple function of a small number of orthogonal metrics each of which represents a distinct software attribute domain.

Munson, John C.↗

NASA NTRS2003

Quadrature Moments Method for the Simulation of Turbulent Reactive Flows

A sub-filter model for reactive flows, namely the DQMOM model, was formulated for Large Eddy Simulation (LES) using the filtered mass density function. Transport equations required to determine the location and size of the delta-peaks were then formulated for a 2-peak decomposition of the FDF. The DQMOM scheme was implemented in an existing structured-grid LES solver. Simulations of scalar shear layer using an experimental configuration showed that the first and second moments of both reactive and inert scalars are in good agreement with a conventional Lagrangian scheme that evolves the same FDF. Comparisons with LES simulations performed using laminar chemistry assumption for the reactive scalar show that the new method provides vast improvements at minimal computational cost. Currently, the DQMOM model is being implemented for use with the progress variable/mixture fraction model of Pierce. Comparisons with experimental results and LES simulations using a single-environment for the progress-variable are planned. Future studies will aim at understanding the effect of increase in environments on predictions.

Raman, Venkatramanan↗

NASA NTRS2011

Wave Forcing of Saturn's Equatorial Oscillation

Ground-based measurements and Cassini data from CIRS thermal-infrared spectra and radio-occultation soundings have characterized the spatial structure and temporal behavior of a 15-year equatorial oscillation in Saturn's stratosphere. The equatorial region displays a vertical pattern of alternating warm and cold anomalies and, concomitantly, easterly and westerly winds relative to the cloud-top winds, with a peak-to-peak amplitude of 200 m/s. Comparison of the Cassini data over a four-year period has established that the pattern of mean zonal winds and temperatures descends at a rate of roughly I scale height over 4 years. This behavior is reminiscent of the equatorial oscillations in Earth's middle atmosphere. Here the zonal-mean spatial structure and descending pattern are driven by the absorption of vertically propagating waves. The maximum excursions in the pattern of easterly and westerly winds is determined by the limits of the zonal phase velocities of the waves. Here we report on the characterization of the waves seen in the temperature profiles retrieved from the Cassini radio-occultation soundings. The equatorial profiles exhibit a complex pattern of wavelike structure with dimensions one pressure scale height and smaller. We combine a spectral decomposition with a WKBJ analysis, where the vertical wavelength is assumed to vary slowly with the ambient static stability and doppler-shifted phase velocity of the wave. Use of the temperature and zonal wind maps from CIRS makes this approach viable. On Earth, the wave forcing associated with the equatorial oscillations generates secondary meridional circulations that affect the mean flow and planetary wave ducting well away from the equator. This may relate to the triggering of the recently reported mid-latitude storms on Saturn.

Flasar, F. M.↗

DOE OSTI2025

An Oxygen‐Scavenger Sulfide Coating Enabling Long‐Term Stable Nickel‐Rich Cathodes

Oxygen release is a major issue associated with layer-structured metal oxide cathodes in lithium batteries, which can further cause a series of problems, such as irreversible phase transition, microcracking, and electrolyte decomposition. Eventually, these issues jointly result in cell performance degradation and safety hazards. Thus, it is very significant to tackle oxygen release for achieving long-term stable cyclability, but very challenging. Although intensive efforts have been invested to date, there still lacks a feasible solution. In this study, nanoscale ZrS 2 coatings are applied on prefabricated LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) cathodes directly via atomic layer deposition (ALD). Very encouragingly, we reveal that this ALD-deposited conformal ZrS 2 nanocoating can serve as an exceptional oxygen scavenger and then convert into a stable sulfate (Zr(SO 4 ) 2 ) coating. Such an in situ conversion is very beneficial and effective for protecting the electrolyte from decomposition. In addition, the resultant Zr(SO 4 ) 2 coating further inhibits undesirable reactions, stabilizes the interface between NMC811 and the electrolyte, suppresses microcracking, mitigates transition metal dissolution, and maintains the structural stability of the NMC811 cathode. Consequently, the ZrS 2 -coated NMC811 cathode has demonstrated extraordinary performance. Thus, this study advances the understanding of interface engineering while paving a new technical pathway for commercializing NMC811 cathodes.

Nickel-rich cathodes↗

DOE OSTI2026

Insights into Native Single-Atom Electrocatalyst Site Structures

Single-atom electrocatalysts consisting of metal atoms embedded in a carbon matrix are promising next-generation catalysts for green hydrogen production and utilization, CO2 reduction, low-temperature CO oxidation, ammonia production, plastic decomposition, and electrochemical energy storage. The origins of activity and stability for the single-atom sites are still debatable, however, because of constrained insights into their local structure resulting from idealized models and experiments derived from a large number of individual sites. Insights into structural variations around single atomic sites are therefore critical for the continued development of these next-generation catalysts. While electron microscopy commonly provides atomic-scale information about these materials, the beam sensitivity of individual sites makes structural determination by conventional low-voltage (60 keV) techniques challenging. Here, we introduce ultralow-voltage electron ptychography, performed at 30 keV, that enables determination of the lattice structure around individual metal sites in a well-defined single-atom electrocatalyst system while essentially eliminating knock-on structural modifications. Pairing these atomic-scale, site-specific measurements with computational methods will broaden our understanding of the activity and stability of these materials, which will accelerate the development of the next generation of catalysts.

Zachman, Michael [ORNL] (ORCID:0000000319101357)↗

NASA NTRS2007

Calculational and Experimental Investigations of the Pressure Effects on Radical - Radical Cross Combinations Reactions: C2H5 + C2H3

Pressure-dependent product yields have been experimentally determined for the cross-radical reaction C2H5 + C2H3. These results have been extended by calculations. It is shown that the chemically activated combination adduct, 1-C4H8*, is either stabilized by bimolecular collisions or subject to a variety of unimolecular reactions including cyclizations and decompositions. Therefore the "apparent" combination/disproportionation ratio exhibits a complex pressure dependence. The experimental studies were performed at 298 K and at selected pressures between about 4 Torr (0.5 kPa) and 760 Torr (101 kPa). Ethyl and vinyl radicals were simultaneously produced by 193 nm excimer laser photolysis of C2H5COC2H3 or photolysis of C2H3Br and C2H5COC2H5. Gas chromatograph/mass spectrometry/flame ionization detection (GC/MS/FID) were used to identify and quantify the final reaction products. The major combination reactions at pressures between 500 (66.5 kPa) and 760 Torr are (1c) C2H5 + C2H3 yields 1-butene, (2c) C2H5 + C2H5 yields n-butane, and (3c) C2H3 + C2H3 yields 1,3-butadiene. The major products of the disproportionation reactions are ethane, ethylene, and acetylene. At moderate and lower pressures, secondary products, including propene, propane, isobutene, 2-butene (cis and trans), 1-pentene, 1,4-pentadiene, and 1,5-hexadiene are also observed. Two isomers of C4H6, cyclobutene and/or 1,2-butadiene, were also among the likely products. The pressure-dependent yield of the cross-combination product, 1-butene, was compared to the yield of n-butane, the combination product of reaction (2c), which was found to be independent of pressure over the range of this study. The [ 1-C4H8]/[C4H10] ratio was reduced from approx.1.2 at 760 Torr (101 kPa) to approx.0.5 at 100 Torr (13.3 kPa) and approx.0.1 at pressures lower than about 5 Torr (approx.0.7 kPa). Electronic structure and RRKM calculations were used to simulate both unimolecular and bimolecular processes. The relative importance of C-C and C-H bond ruptures, cyclization, decyclization, and complex decompositions are discussed in terms of energetics and structural properties. The pressure dependence of the product yields were computed and dominant reaction paths in this chemically activated system were determined. Both modeling and experiment suggest that the observed pressure dependence of [1-C4H8]/[C4H10] is due to decomposition of the chemically activated combination adduct 1-C4H8* in which the weaker allylic C-C bond is broken: H2C=CHCH2CH3 yields C3H5 + CH3. This reaction occurs even at moderate pressures of approx.200 Torr (26 kPa) and becomes more significant at lower pressures. The additional products detected at lower pressures are formed from secondary radical-radical reactions involving allyl, methyl, ethyl, and vinyl radicals. The modeling studies have extended the predictions of product distributions to different temperatures (200-700 K) and a wider range of pressures (10(exp -3) - 10(exp 5) Torr). These calculations indicate that the high-pressure [1-C4H8]/[C4H10] yield ratio is 1.3 +/- 0.1.

Fahr, Askar↗

NASA NTRS1986

Control of elastic robotic systems by nonlinear inversion and modal damping

Energy efficient, lightweight robot arms for space applications have considerable structural flexibility. For large and fast motions, both the nonlinear coupled dynamics and the elastic behavior of the robots must be considered in control system designs. This paper presents an approach to the control of a class of flexible robotic systems. A control law is derived which decouples the joint-angle motion from the flexible motion and asymptotically decomposes the elastic dynamics into two subsystems, representing the transverse vibrations of the elastic link in two orthogonal planes. This decomposition allows the design of an elastic mode stabilizer independently based on lower order models representing structural flexibility. The closed-loop system is shown to be globally asymptotically stable and robust to uncertainty in system parameters. Simulation results are presented to show that large, fast control of joint angles can be performed in spite of space vehicle motion and uncertainty in the payload.

Singh, S. N.↗

NASA NTRS1992

A decomposition method for optimization of large-system reliability

This paper considers a decomposition approach for optimization of the reliability of a large system with a general network structure. A 3-level methodology is developed for optimal allocation of available resources among subsystems in order to ensure maximization of system-reliability. The decentralized nature of this methodology greatly reduces the complexity of the large problem and facilitates seeking the optimal solution. Two examples show that the complexity of a large system can be greatly reduced by solving several smaller-dimensional sub-problems iteratively. Sub-problems whose dimensions are small can be efficiently solved by any existing nonlinear programming method. Another important feature of this approach is the possible simplification of the objective function during the solution. This leads in some cases to an analytic solution for the lower-level optimization problems in a 3-level decomposition solution.

Li, Duan↗

NASA NTRS1990

Statistical analysis of near-wall structures in turbulent channel flow

The two-point correlation tensor is used to analyze near-wall structures in turbulent channel flow. Simulation results have been utilized to obtain the correlation tensor with sufficient spatial resolution to permit accurate differentiation for computing the vorticity correlation, and the resolution of sharp features such as the shear layer and its corresponding region of spanwise vorticity. Proper orthogonal decomposition and stochastic estimation were observed to yield similar results when appropriate conditions were employed for the estimation. Resulting structures were such that they would be detected by standard conditional sampling methods. The results of decomposing the vorticity field and the velocity field were significantly different, indicating that if a coherent structure is found that dominates the velocity fields, the curl of that velocity structure will not dominate the vorticity field.

Moser, Robert D.↗

DOE OSTI2025

A structured framework for predicting sustainable aviation fuel properties using liquid-phase FTIR and machine learning

Sustainable aviation fuels have the potential to improve efficiency, reduce emissions, and enhance energy security. To help identify viable sustainable aviation fuels and accelerate research, machine learning models have been developed to predict relevant physicochemical properties. However, many models have limited applicability, leverage data from complex analytical techniques with confined spectral ranges, or use feature decomposition methods that offer limited interpretability. Using liquid-phase Fourier Transform Infrared (FTIR) spectra, this study presents a structured method for creating accurate and interpretable property prediction models for neat molecules, aviation fuels, and blends. Liquid FTIR spectra can be collected quickly and consistently, offering high reliability, sensitivity, and component specificity using less than 2 ml of sample. The method first decomposes FTIR spectra into fundamental building blocks using non-negative matrix factorization (NMF) to enable scientific analysis of FTIR spectra attributes and fuel properties. The NMF features are then used to create five ensemble models for predicting final boiling point, flash point, freezing point, density at 15°C, and kinematic viscosity at -20°C. All models were trained using experimental property data from neat molecules, aviation fuels, and blends. The models accurately predict key properties across a broad range of neat molecules and representative fuels and blends, while enabling interpretation of relationships between compositional elements, such as functional groups or chemical classes, and their resulting properties. This demonstrates strong potential to support sustainable aviation fuel research and development. The models and data are available on an interactive web tool.

Fourier transform infrared spectroscopy↗

NASA NTRS1979

Sound production due to large-scale coherent structures

The sound due to the large-scale (wavelike) structure in an infinite free turbulent shear flow is examined. Specifically, a computational study of a plane shear layer is presented, which accounts, by way of triple decomposition of the flow field variables, for three distinct component scales of motion (mean, wave, turbulent), and from which the sound - due to the large-scale wavelike structure - in the acoustic field can be isolated by a simple phase average. The computational approach has allowed for the identification of a specific noise production mechanism, viz the wave-induced stress, and has indicated the effect of coherent structure amplitude and growth and decay characteristics on noise levels produced in the acoustic far field.

Gatski, T. B.↗

DOE OSTI2024

Lagrangian Decomposition of the Atlantic Ocean Heat Transport at 26.5°N

Abstract The Atlantic Meridional Overturning Circulation (AMOC) plays a critical role in the global climate system through the redistribution of heat, freshwater and carbon. At 26.5°N, the meridional heat transport has traditionally been partitioned geometrically into vertical and horizontal circulation cells; however, attributing these components to the AMOC and Subtropical Gyre (STG) flow structures remains widely debated. Using water parcel trajectories evaluated within an eddy‐rich ocean hindcast, we present the first Lagrangian decomposition of the meridional heat transport at 26.5°N. We find that water parcels recirculating within the STG account for 37% (0.36 PW) of the total heat transport across 26.5°N, more than twice that of the classical horizontal gyre component (15%). Our findings indicate that STG heat transport cannot be meaningfully distinguished from that of the basin‐scale overturning since water parcels cooled within the gyre subsequently feed the northward, subsurface limb of the AMOC.

Tooth, Oliver J.↗

NASA NTRS1987

A Lanczos eigenvalue method on a parallel computer

Eigenvalue analyses of complex structures is a computationally intensive task which can benefit significantly from new and impending parallel computers. This study reports on a parallel computer implementation of the Lanczos method for free vibration analysis. The approach used here subdivides the major Lanczos calculation tasks into subtasks and introduces parallelism down to the subtask levels such as matrix decomposition and forward/backward substitution. The method was implemented on a commercial parallel computer and results were obtained for a long flexible space structure. While parallel computing efficiency for the Lanczos method was good for a moderate number of processors for the test problem, the greatest reduction in time was realized for the decomposition of the stiffness matrix, a calculation which took 70 percent of the time in the sequential program and which took 25 percent of the time on eight processors. For a sample calculation of the twenty lowest frequencies of a 486 degree of freedom problem, the total sequential computing time was reduced by almost a factor of ten using 16 processors.

Bostic, Susan W.↗

NASA NTRS1994

A comparative study of serial and parallel aeroelastic computations of wings

A procedure for computing the aeroelasticity of wings on parallel multiple-instruction, multiple-data (MIMD) computers is presented. In this procedure, fluids are modeled using Euler equations, and structures are modeled using modal or finite element equations. The procedure is designed in such a way that each discipline can be developed and maintained independently by using a domain decomposition approach. In the present parallel procedure, each computational domain is scalable. A parallel integration scheme is used to compute aeroelastic responses by solving fluid and structural equations concurrently. The computational efficiency issues of parallel integration of both fluid and structural equations are investigated in detail. This approach, which reduces the total computational time by a factor of almost 2, is demonstrated for a typical aeroelastic wing by using various numbers of processors on the Intel iPSC/860.

Byun, Chansup↗

NASA NTRS2020

A Novel Parsing-based Approach for Verification of Hierarchical Plans

Hierarchical Task Networks were proposed as amethod to describe plans by decomposition of tasks to subtasksuntil primitive tasks, actions, are obtained. Valid plans –sequences of actions – must adhere both to causal dependenciesbetween the actions and to the structure given by the decompositionof the goal task. Plan verification aims at finding if a givenplan is valid, that is, if it is causally consistent and it can beobtained by decomposition of some task. The paper describes anovel parsing-based approach for hierarchical plan verificationthat is orders of magnitude faster than existing methods.

Bercher, Pascal↗

DOE OSTI2024

Tailoring the Electronic Structures and Spectral Properties of ZnO with Irradiation Defects Generated Under Intense Electronic Excitation: A Combined Experimental and DFT Approach

Here, the relationship between the composition of the internal defect states, spectral properties, and correlated electronic structures of wurtzite zinc oxide (ZnO) crystals under 645 MeV Xe 35+ irradiation is systematically investigated, employing experimental characterizations combined with first-principle calculations. Based on the ion irradiation-induced thermal expansion and relaxation processes, the high concentration of vacancy/interstitial defects produced from the transient disordered phase in molten track states trigger photoelectric changes, as follows: i) the generation of internal defect states effectively reduces the intrinsic bandgap (3.25 eV → 2.66 eV); ii) a large number of defective active sites inhibits the recombination between electron–hole pairs, causing dark conductance and photoconductance to increase with increasing damage levels until optimal fluence is achieved. Based on the density functional theory (DFT) with the GGA + U (GGA = generalized gradient approximation) method, the defective models associated with the different electronic structures, density of states, formation energy, and the nature of the chemical bonding are established. The narrowing of the bandgap observed experimentally and the enhancement of carrier concentration originating from the internal electron defect states are qualitatively verified, therefore laying the foundation for designing future nanoscale photoelectronic devices and microelectronics applications.

36 MATERIALS SCIENCE↗