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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 55 records · Page 3

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NASA NTRS1990

Disturbance-Accommodating Controller Would Aim Antenna

Proposed system for aiming large paraboloidal-dish antenna based on theory of disturbance-accommodating control. Existing methods of control combined to suppress systematic errors. Approach is to cancel static errors for precise pointing of antenna by treating systematic misalignment errors, as well as servo-commands, as disturbances to controlled system. In controller, another vector estimated simultaneously with estimation of state vector. Other vector represents disturbance state, used in determining more-complete control strategy. Aiming improved through sequence of modifications solely in existing software.

Gresham, L. L.↗

DOE OSTI2024

How Does HF-DFT Achieve Chemical Accuracy for Water Clusters?

Bolstered by recent calculations of exact functional-driven errors (FEs) and density-driven errors (DEs) of semilocal density functionals in the water dimer binding energy , we investigate approximate FEs and DEs in neutral water clusters containing up to 20 monomers, charged water clusters, and alkali- and halide-water clusters. Our proxy for the exact density is r 2 SCAN 50, a 50% global hybrid of exact exchange with r 2 SCAN, which may be less correct than r 2 SCAN for the compact water monomer but importantly more correct for long-range electron transfers in the noncompact water clusters. We show that SCAN makes substantially larger FEs for neutral water clusters than r 2 SCAN, while both make essentially the same DEs. Unlike the case for barrier heights, these FEs are small in a relative sense and become large in an absolute sense only due to an increase in cluster size. SCAN@HF, short for SCAN evaluated on the Hartree–Fock (HF) density, produces a cancellation of errors that makes it chemically accurate for predicting the absolute binding energies of water clusters. Likewise, adding a long-range dispersion correction to r 2 SCAN@HF, as in the composite method HF-r 2 SCAN-DC4, makes its FE more negative than in r 2 SCAN@HF, permitting a near-perfect cancellation of FE and DE. r 2 SCAN by itself (and even more so, r 2 SCAN evaluated on the r 2 SCAN 50 density), is almost perfect for the energy differences between water hexamers, and thus probably also for liquid water away from the boiling point. Thus, the accuracy of composite methods like SCAN@HF and HF-r 2 SCAN-DC4 is not due to the HF density being closer to the exact density, but to a compensation of errors from its greater degree of localization. We also give an argument for the approximate reliability of this unconventional error cancellation for diverse molecular properties. Lastly, we confirm this unconventional error cancellation for the SCAN description of the water trimer via Kohn–Sham inversion of the CCSD(T) density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1991

Deviated plane varied line-space grating spectrograph

The limit of resolution for the planar varied line-space grating in a converging beam can be found by analyses of the optical path errors. The errors may be canceled by slight deviations of the planar substrate surface. The cancellation of the path errors leads to a markedly improved spectral resolution. The surface figure for an improved resolution deviated planar varied line-space grating spectrograph is shown. Ray-tracing of this improved spectrograph shows substantial gains in spectral performance.

Edelstein, Jerry↗

NASA NTRS1990

Compensating user position for GPS ephemeris error

A method for canceling the effect of GPS ephemeris error on user position is proposed. In this method, the baseline vectors from the reference stations to the user are estimated without adjusting the GPS ephemeris. The user position is computed by adjustment using differenced data from the user and each station separately and averaging the results with weights inversely proportional to the lengths of the baselines. Alternatively, the differenced data can be averaged in a similar manner before the user position is estimated. The averaging procedure cancels most of the ephemeris error because the error is proportional to the length of the baseline. A numerical simulation is performed to demonstrate and evaluate the method. Two reference stations with perfectly known locations are assumed to be placed several hundred kilometers apart. A user receiver with a poorly known location is located between the stations. The user positions are first estimated separately using data from the user and each station and then averaged. The averaging reduces the error by about one order of magnitude.

Wu, J. T.↗

NASA NTRS1993

Accuracy of the Generalized Self-Consistent Method in Modelling the Elastic Behaviour of Periodic Composites

Local stress and strain fields in the unit cell of an infinite, two-dimensional, periodic fibrous lattice have been determined by an integral equation approach. The effect of the fibres is assimilated to an infinite two-dimensional array of fictitious body forces in the matrix constituent phase of the unit cell. By subtracting a volume averaged strain polarization term from the integral equation we effectively embed a finite number of unit cells in a homogenized medium in which the overall stress and strain correspond to the volume averaged stress and strain of the constrained unit cell. This paper demonstrates that the zeroth term in the governing integral equation expansion, which embeds one unit cell in the homogenized medium, corresponds to the generalized self-consistent approximation. By comparing the zeroth term approximation with higher order approximations to the integral equation summation, both the accuracy of the generalized self-consistent composite model and the rate of convergence of the integral summation can be assessed. Two example composites are studied. For a tungsten/copper elastic fibrous composite the generalized self-consistent model is shown to provide accurate, effective, elastic moduli and local field representations. The local elastic transverse stress field within the representative volume element of the generalized self-consistent method is shown to be in error by much larger amounts for a composite with periodically distributed voids, but homogenization leads to a cancelling of errors, and the effective transverse Young's modulus of the voided composite is shown to be in error by only 23% at a void volume fraction of 75%.

Walker, Kevin P.↗

NASA NTRS1985

Comparison of GSFC and JPL VLBI modeling software: Benchmark

The Very Long Base Interferometry. The VLBI modeling software packages CALC 6.0 (GSFC) and MASTERFIT (JPL) are compared in some detail. Theoretical model delays are calculated for a set of 120 fictitious observations which involve a variety of sources, baselines, and antennas. Discrepancies between the total delays given by the two programs are of the order of 2 cm (RMS). The modeling of antenna offsets appears to account for approximately half of this difference. Relativistic bending contributions to the delay differ by 3 cm (RMS), and the there appears to be some mutual cancellation of errors involving antenna offsets, bending, and the effects of the two different Solar System ephemerides employed by CALC and MASTERFIT. This cancellation has not been completely characterized here.

Sovers, O. J.↗

NASA NTRS1962

Estimated Viscosities and Thermal Conductivities of Gases at High Temperatures

Viscosities and thermal conductivities, suitable for heat-transfer calculations, were estimated for about 200 gases in the ground state from 100 to 5000 K and 1-atmosphere pressure. Free radicals were included, but excited states and ions were not. Calculations for the transport coefficients were based upon the Lennard-Jones (12-6) potential for all gases. This potential was selected because: (1) It is one of the most realistic models available and (2) intermolecular force constants can be estimated from physical properties or by other techniques when experimental data are not available; such methods for estimating force constants are not as readily available for other potentials. When experimental viscosity data were available, they were used to obtain the force constants; otherwise the constants were estimated. These constants were then used to calculate both the viscosities and thermal conductivities tabulated in this report. For thermal conductivities of polyatomic gases an Eucken-type correction was made to correct for exchange between internal and translational energies. Though this correction may be rather poor at low temperatures, it becomes more satisfactory with increasing temperature. It was not possible to obtain force constants from experimental thermal conductivity data except for the inert atoms, because most conductivity data are available at low temperatures only (200 to 400 K), the temperature range where the Eucken correction is probably most in error. However, if the same set of force constants is used for both viscosity and thermal conductivity, there is a large degree of cancellation of error when these properties are used in heat-transfer equations such as the Dittus-Boelter equation. It is therefore concluded that the properties tabulated in this report are suitable for heat-transfer calculations of gaseous systems.

HEAT TRANSFER↗

NASA NTRS1995

Nonsphericity of dust-like tropospheric aerosols: Implications for aerosol remote sensing and climate modeling

T-matrix computations of light scattering by polydispersions of randomly oriented nonspherical aerosols and Mie computations for equivalent spheres are compared. Findings show that even moderate nonsphericity results in suubstantial errors in the retrieved aerosol optical thickness if satellite reflectance measurements are analyzed using Mie theory. On the other hand, the use of Mie theory for nonspherical aerosols produces negligible errors in the computation of albedo and flux related quantities, provided that the aerosol size distribution and optical thickness are known beforehand. The first result can be explained by large nonspherical-spherical differences in scattering phase function, while the second result follows from small nonspherical-spherical differences in single-scattering albedo and asymmetry parameter. No cancellation of errors occurs if one consistently uses Mie theory in the retrieval algorithm and then in computing the albedo for the retrieved aerosol optical thickness.

Mishchenko, M. I.↗

NASA NTRS1987

A dynamic threshold method for obtaining cloud cover from satellite imagery data

Errors in cloud cover derived by using a fixed threshold applied to imagery data depend not only on the fractional cover but also on cloud size. As a result, a fixed threshold applied to two scenes having the same cloud cover will produce different estimates of the cover when the clouds in the two scenes have different sizes. To allow for this influence due to cloud size, a dynamic threshold method is presented. In this method an infrared threshold is adjusted to achieve the highest correlation between the threshold-derived cloud cover and the mean emitted radiance for mesoscale-sized subregions within the scene. For single-layered cloud systems this threshold achieves a cancellation of errors in the cloud cover for the subregions so that the resulting cloud cover for the region and the associated estimates of cloud properties are in fair agreement with estimates obtained using the spatial coherence method. The agreement illustrates the validity of the layered cloud model used in different ways by the two methods. The performance of the dynamic threshold method is contrasted with that of a fixed threshold applied to the same data in order to illustrate the merits of applying a scene-dependent threshold.

Coakley, James A., Jr.↗

NASA NTRS1979

Improvement of scanning radiometer performance by digital reference averaging

Most radiometers utilize a calibration technique in which measurements of a known reference are subtracted from measurements of an unknown source so that common-mode bias errors are cancelled. When a radiometer is scanned over a varying scene, it produces a sequence of outputs, each being proportional to the difference between the reference and the corresponding input. A reference averaging technique is presented that employs a simple digital algorithm which exploits the asymmetry between the time-variable scene inputs and the nominally constant reference input by averaging many reference measurements to decrease the statistical uncertainty in the reference value. This algorithm is, therefore, optimized by an asymmetric chopping sequence in which the scene is viewed for more than one-half of the duty cycle (unlike the analog Dicke technique). Reference averaging algorithms are well within the capabilities of small microprocessors. Although this paper develops the technique for microwave radiometry, it may be beneficial for any system which measures a large number of unknowns relative to a known reference in the presence of slowly varying common-mode errors.

Bremer, J. C.↗

DOE OSTI2026

Using Density-Corrected DFT to Understand Density-Driven and Functional-Dependent Errors in Ab Initio Simulations of the Hydrated Electron

The hydrated electron, an excess electron in liquid water, plays a crucial role in a plethora of chemical processes, motivating extensive research efforts to characterize its structure, dynamics, and reactivity in solution. Recent theoretical approaches to understanding this intriguing object have involved ab initio simulations based on density functional theory (DFT). Although DFT allows for the study of hydrated electron reactivity and quantum mechanical behavior, it is well-known that anionic systems can suffer from significant density-driven errors (DDEs). Density-corrected DFT (DC-DFT) provides a framework to mitigate such errors; the method reduces DDEs by replacing the self-consistent (SC) density associated with a given density functional with the Hartree–Fock (HF) density. Since HF densities tend to be more localized than DFT SC densities, the DC-DFT scheme significantly improves errors in calculations where the SC density is spuriously delocalized. Here, we investigate how the use of density correction affects the calculated properties of the DFT-simulated (PBEh) hydrated electron, a particularly challenging diffuse anionic system to simulate. First, we analyze charge delocalization in a system consisting of a model octahedral hydrated electron water cluster (the so-called Kevan structure) along with a spatially separated sulfur atom. We show that the use of density correction indeed reduces DDEs in comparison to a standard DFT global hybrid functional. We then propagate molecular dynamics trajectories of the hydrated electron using DC-DFT, where we find that DC further localizes electron density in the cavity region, a signature of reduced charge delocalization. Unfortunately, the decreased radius of gyration of the spin density and corresponding tightening of the local solvation structure from density correction causes predicted observables to deviate further from experimental measurements than when density correction is not employed. Here, we argue that DC’s worse agreement with experiment results from the removal of a fortuitous cancellation of errors that is intrinsic to the PBEh functional. This indicates that the difficulties with DFT to simulate hydrated electrons are primarily due to the inherent approximations in DFT rather than to density-driven errors.

Density functional theory↗

DOE OSTI2025

MODIS Aerosol and Low‐Cloud Retrievals: Orographic Effects in the Wake of Macquarie Island

Abstract Visible/infrared imagery from passive satellites is commonly relied upon to study low cloud microphysics over oceanic regions, including for the Southern Ocean (SO), but relatively little validation has been undertaken for the SO. In this article, we compare low‐cloud effective radius ( r e ), cloud droplet number concentration ( N d ) and cloud liquid water path (LWP) retrievals from the NASA Moderate Imaging Spectroradiometer (MODIS) with surface measurements collected during the Macquarie Island Cloud and Radiation Experiment (MICRE). MODIS 3.7‐μm band retrievals show little bias and moderately good correlation relative to MICRE retrievals for liquid‐phase low clouds when restricted to Solar Zenith Angles <65° on spatial scales of 50–100 km. However, the low overall bias in 3.7‐μm band effective radius ( r e 3.7 ) retrievals partly results from cancellation of errors: r e 3.7 is overestimated for non‐to‐lightly precipitating clouds, and underestimated for heavier drizzling clouds by ∼1–1.5 μm. 1.6‐μm and 2.1‐μm band r e retrievals are biased high. N d may likewise be slightly under‐ or overestimated depending on the concentration, but there is insufficient data to provide confidence in this result. Interestingly, a composite of MODIS retrievals from 2002 to 2020 show a distinct region of enhanced cloud cover and N d (and lower r e ) in the wake of Macquarie Island associated with orographic cloud formation. MODIS retrievals of aerosol optical depth (AOD) and Angstrom Exponent (AE) upwind and downwind of the island do not differ significantly. Comparison with MICRE measurements suggests that MODIS Collection 6 AOD retrievals are reasonable, while AE is problematically large.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Taming the virtual space for incremental full configuration interaction

Incremental full configuration interaction (iFCI) closely approximates the FCI limit with polynomial cost through a many-body expansion of the correlation energy, providing highly accurate total energies within a given basis set. To extend iFCI beyond previous basis set limitations, this work introduces a novel natural orbital (NO) screening approach, incremental NO full configuration interaction (iNO-FCI). By consideration of the importance of virtual orbital selection in the convergence of iFCI, iNO-FCI maximizes the consistency between orbitals selected for each correlated body. iNO-FCI employs a principle of cancellation of errors and ensures that the same set of virtual NOs is used for interdependent terms. Here, this strategy significantly reduces computational cost without compromising precision. Computational savings of up to 95% are demonstrated, allowing access to larger basis sets that were previously computationally prohibitive. iNO-FCI is herein introduced and benchmarked for several difficult test cases involving double-bond dissociation, biradical systems, conjugated π systems, and the spin gap of a Cu-based transition metal complex.

Correlation energy↗

NASA NTRS1968

Compensation circuit improves operation of inductive coupling transformers

Circuitry eliminates undesirable modulation effects in rotary transformers which transfer electrical energy to and from angular rate transducers on a gyroscope. It cancels the error by feeding back compensation signals through a tertiary winding on the stator of the output rotary transformer.

Source record↗

NASA NTRS1976

Theoretical and experimental study of twisted and cambered delta wings designed for a Mach number of 3.5

Data are provided for the evaluation of the aerodynamic performance of a series of twisted and cambered delta wings designed for a Mach number of 3.5. Systematic force and pressure data are also presented for comparison with theory. Force tests were made at Mach numbers of 2.3, 3.0, 3.5, 4.0, and 4.6. Design lift coefficients of 0.0 and 0.1 were employed on the 55 deg and 68 deg sweep wings, and design lift coefficients of 0.0, 0.05, and 0.1 were employed on the 76 deg sweep wings. Pressure tests were conducted on the 55 deg and 76 deg sweep flat wings and on the 0.1 design lift coefficient 76 deg sweep wing. The results indicate that for the sweep angles tested, an increase in the zero-lift pitching-moment coefficient is the primary benefit of twist and camber at a Mach number of 3.5. Comparison of the experimental results with results obtained from several lift theories indicates that the Carlson-Middleton linear theory method gave the best overall agreement. The pressure data indicate, however, that there is a cancellation of error at high angle of attack where the lower surface pressures are significantly underpredicted over the inboard region of the wing and where the upper and lower surface pressures are overpredicted over the outboard region of the wing.

Sorrells, R. B., III↗

NASA NTRS1978

Chopper-stabilized phase detector

Phase-detector circuit for binary-tracking loops and other binary-data acquisition systems minimizes effects of drift, gain imbalance, and voltage offset in detector circuitry. Input signal passes simultaneously through two channels where it is mixed with early and late codes that are alternately switched between channels. Code switching is synchronized with polarity switching of detector output of each channel so that each channel uses each detector for half time. Net result is that dc offset errors are canceled, and effect of gain imbalance is simply change in sensitivity.

Hopkins, P. M.↗

NASA NTRS1989

Accurate quantum chemical calculations

An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1984

A Monte Carlo comparison of the recovery of winds near upwind and downwind from the SASS-1 model function by means of the sum of squares algorithm and a maximum likelihood estimator

Backscatter measurements at upwind and crosswind are simulated for five incidence angles by means of the SASS-1 model function. The effects of communication noise and attitude errors are simulated by Monte Carlo methods, and the winds are recovered by both the Sum of Square (SOS) algorithm and a Maximum Likelihood Estimater (MLE). The SOS algorithm is shown to fail for light enough winds at all incidence angles and to fail to show areas of calm because backscatter estimates that were negative or that produced incorrect values of K sub p greater than one were discarded. The MLE performs well for all input backscatter estimates and returns calm when both are negative. The use of the SOS algorithm is shown to have introduced errors in the SASS-1 model function that, in part, cancel out the errors that result from using it, but that also cause disagreement with other data sources such as the AAFE circle flight data at light winds. Implications for future scatterometer systems are given.

Pierson, W. J., Jr.↗