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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Computerized Design and Generation of Low-Noise Gears with Localized Bearing Contact

The results of research projects directed at the reduction of noise caused by misalignment of the following gear drives: double-circular arc helical gears, modified involute helical gears, face-milled spiral bevel gears, and face-milled formate cut hypoid gears are presented. Misalignment in these types of gear drives causes periodic, almost linear discontinuous functions of transmission errors. The period of such functions is the cycle of meshing when one pair of teeth is changed for the next. Due to the discontinuity of such functions of transmission errors high vibration and noise are inevitable. A predesigned parabolic function of transmission errors that is able to absorb linear discontinuous functions of transmission errors and change the resulting function of transmission errors into a continuous one is proposed. The proposed idea was successfully tested using spiral bevel gears and the noise was reduced a substantial amount in comparison with the existing design. The idea of a predesigned parabolic function is applied for the reduction of noise of helical and hypoid gears. The effectiveness of the proposed approach has been investigated by developed TCA (tooth contact analysis) programs. The bearing contact for the mentioned gears is localized. Conditions that avoid edge contact for the gear drives have been determined. Manufacturing of helical gears with new topology by hobs and grinding worms has been investigated.

Litvin, Faydor L.↗
NASA NTRS1983

Error latency estimation using functional fault modeling

A complete modeling of faults at gate level for a fault tolerant computer is both infeasible and uneconomical. Functional fault modeling is an approach where units are characterized at an intermediate level and then combined to determine fault behavior. The applicability of functional fault modeling to the FTMP is studied. Using this model a forecast of error latency is made for some functional blocks. This approach is useful in representing larger sections of the hardware and aids in uncovering system level deficiencies.

Manthani, S. R.↗
NASA NTRS1995

A Comparison of the Accuracy of Different Functionals

The errors in the computed geometries, zero-point energies, and atomization energies of molecules containing only first and second row atoms are compared for several levels of theory, including Hartree-Fock, second-order Moller-Plesset perturbation theory (MP2), and density functional theory (DFT) using five different functionals, including two hybrid functionals. The 6-31G* and 6-311+G(3df,2p) basis set are used. Overall, the B3LYP hybrid functional yields the best results.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1986

The Shane-Wirtanen counts - Systematics and two-point correlation function

Residual errors in the Selder et al. (SSGP) map which caused a break in both the correlation factor (CF) and the filamentary appearance of the Shane-Wirtanen map are examined. These errors, causing a residual rms fluctuation of 11 percent in the SSGP-corrected counts and a systematic rms offset of 8 percent in the mean count per plate, can be attributed to counting pattern and plate vignetting. Techniques for CF reconstruction in catalogs affected by plate-related systematic biases are examined, and it is concluded that accurate restoration may not be possible. Surveys designed to measure the CF at the depth of the SW counts on a scale of 2.5 deg, must have systematic errors of less than or about 0.04 mag.

De Lapparent, V.↗
NASA NTRS1986

Steady-state probability density function of the phase error for a DPLL with an integrate-and-dump device

The steady-state behavior of a particular type of digital phase-locked loop (DPLL) with an integrate-and-dump circuit following the phase detector is characterized in terms of the probability density function (pdf) of the phase error in the loop. Although the loop is entirely digital from an implementation standpoint, it operates at two extremely different sampling rates. In particular, the combination of a phase detector and an integrate-and-dump circuit operates at a very high rate whereas the loop update rate is very slow by comparison. Because of this dichotomy, the loop can be analyzed by hybrid analog/digital (s/z domain) techniques. The loop is modeled in such a general fashion that previous analyses of the Real-Time Combiner (RTC), Subcarrier Demodulator Assembly (SDA), and Symbol Synchronization Assembly (SSA) fall out as special cases.

Simon, M.↗
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↗
DOE OSTI2016

Planck 2015 results: IV. Low Frequency Instrument beams and window functions

This article presents the characterization of the in-flight beams, the beam window functions, and the associated uncertainties for the Planck Low Frequency Instrument (LFI). The structure of the paper is similar to that presented in the 2013 Planck release; the main differences concern the beam normalization and the delivery of the window functions to be used for polarization analysis. The in-flight assessment of the LFI main beams relies on measurements performed during observations of Jupiter. By stacking data from seven Jupiter transits, the main beam profiles are measured down to -25 dB at 30 and 44 GHz, and down to -30 dB at 70 GHz. It has been confirmed that the agreement between the simulated beams and the measured beams is better than 1% at each LFI frequency band (within the 20 dB contour from the peak, the rms values are 0.1% at 30 and 70 GHz; 0.2% at 44 GHz). Simulated polarized beams are used for the computation of the effective beam window functions. The error budget for the window functions is estimated from both main beam and sidelobe contributions, and accounts for the radiometer band shapes. The total uncertainties in the effective beam window functions are 0.7% and 1% at 30 and 44 GHz, respectively (at ℓ ≈ 600); and 0.5% at 70 GHz (at ℓ ≈ 1000).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Delocalization error poisons the density-functional many-body expansion

The many-body expansion is a fragment-based approach to large-scale quantum chemistry that partitions a single monolithic calculation into manageable subsystems. This technique is increasingly being used as a basis for fitting classical force fields to electronic structure data, especially for water and aqueous ions, and for machine learning. Here, we show that the many-body expansion based on semilocal density functional theory affords wild oscillations and runaway error accumulation for ion–water interactions, typified by F − (H 2 O) N with N ≳ 15. We attribute these oscillations to self-interaction error in the density-functional approximation. The effect is minor or negligible in small water clusters, explaining why it has not been noticed previously, but grows to catastrophic proportion in clusters that are only moderately larger. This behavior can be counteracted with hybrid functionals but only if the fraction of exact exchange is ≳50%, whereas modern meta-generalized gradient approximations including ωB97X-V, SCAN, and SCAN0 are insufficient to eliminate divergent behavior. Other mitigation strategies including counterpoise correction, density correction (i.e., exchange–correlation functionals evaluated atop Hartree–Fock densities), and dielectric continuum boundary conditions do little to curtail the problematic oscillations. In contrast, energy-based screening to cull unimportant subsystems can successfully forestall divergent behavior. These results suggest that extreme caution is warranted when the many-body expansion is combined with density functional theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Error estimates and specification parameters for functional renormalization

We present a strategy for estimating the error of truncated functional flow equations. While the basic functional renormalization group equation is exact, approximated solutions by means of truncations do not only depend on the choice of the retained information, but also on the precise definition of the truncation. Therefore, results depend on specification parameters that can be used to quantify the error of a given truncation. We demonstrate this for the BCS–BEC crossover in ultracold atoms. Within a simple truncation the precise definition of the frequency dependence of the truncated propagator affects the results, indicating a shortcoming of the choice of a frequency independent cutoff function.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1966

The adaptive prediction of time series.

Adaptive technique determination of optimum operations for pure prediction of discrete time series with respect to mean square error cost function

GAUSSIAN DISTRIBUTION↗
DOE OSTI2019

Importance of self-interaction-error removal in density functional calculations on water cluster anions

Accurate description of the excess charge in water cluster anions is challenging for standard semi-local and (global) hybrid density functional approximations (DFAs). Using the recent unitary invariant implementation of the Perdew–Zunger self-interaction correction (SIC) method using Fermi-Löwdin orbitals, we assess the effect of self-interaction error on the vertical detachment energies of water cluster anions with the local spin density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation, and the strongly constrained and appropriately normed (SCAN) meta-GGA functionals. Our results show that for the relative energies of isomers with respect to reference CCSD(T) values, the uncorrected SCAN functional has the smallest deviation of 21 meV, better than that for the MP2 method. The performance of SIC-SCAN is comparable to that of MP2 and is better than SIC-LSDA and SIC-PBE, but it reverses the ordering of the two lowest isomers for water hexamer anions. Removing self interaction error (SIE) corrects the tendency of LSDA, PBE, and SCAN to over-bind the extra electron. The vertical detachment energies (VDEs) of water cluster anions, obtained from the total energy differences of corresponding anion and neutral clusters, are significantly improved by removing self-interaction and are better than the hybrid B3LYP functional, but fall short of MP2 accuracy. Removing SIE results in substantial improvement in the position of the eigenvalue of the extra electron. The negative of the highest occupied eigenvalue after SIC provides an excellent approximation to the VDE, especially for SIC-PBE where the mean absolute error with respect to CCSD(T) is only 17 meV, the best among all approximations compared in this work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

Computerized Generation and Simulation of Meshing and Contact of New Type of Novikov-Wildhaber Helical Gears

In this report, we propose a new geometry for low-noise, increased-strength helical gears of the Novikov-Wildhaber type. Contact stresses are reduced as a result of their convex-concave gear tooth surfaces. The gear tooth surfaces are crowned in the profile direction to localize bearing contact and in the longitudinal direction to obtain a parabolic function of transmission errors. Such a function results in the reduction of noise and vibrations. Methods for the generation of the proposed gear tooth surfaces by grinding and hobbing are considered, and a tooth contact analysis (TCA) computer program to simulate meshing and contact is applied. The report also investigates the influence of misalignment on transmission errors and shift of bearing contact. Numerical examples to illustrate the developed approaches are proposed. The proposed geometry was patented by Ford/UIC (Serial Number 09-340-824, pending) on June 28, 1999.

Litvin, Faydor L.↗
DOE OSTI2015

Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited

Criteria to assess charge-transfer (CT) and `CT-like' character of electronic excitations are examined. Time-dependent density functional theory (TDDFT) with non-hybrid, hybrid, and tuned long-range corrected (LC) functionals is compared with with coupled-cluster (CC) benchmarks. The test set includes an organic CT complex, two `push-pull' donor-acceptor chromophores, a cyanine dye, and several polycyclic aromatic hydrocarbons. Proper CT is easily identified. Excitations with significant density changes upon excitation within regions of close spatial proximity can also be diagnosed. For such excitations, the use of LC functionals in TDDFT sometimes leads to dramatic improvements of the singlet energies, similar to proper CT, which has led to the concept of `CT-like' excitations. However, `CT-like' excitations are not like charge transfer, and the improvements are not obtained for the right reasons. The triplet excitation energies are underestimated for all systems, often severely. For the `CT-like' candidates, when going from a non-hybrid to an LC functional the error in the singlet-triplet (S/T) separation changes from negative to positive, providing error compensation. For the cyanine, the S/T separation is too large with all functionals, leading to the best error compensation for non-hybrid functionals.

Charge-transfer↗
NASA NTRS1976

Position error propagation in the simplex strapdown navigation system

The results of an analysis of the effects of deterministic error sources on position error in the simplex strapdown navigation system were documented. Improving the long term accuracy of the system was addressed in two phases: understanding and controlling the error within the system, and defining methods of damping the net system error through the use of an external reference velocity or position. Review of the flight and ground data revealed error containing the Schuler frequency as well as non-repeatable trends. The only unbounded terms are those involving gyro bias and azimuth error coupled with velocity. All forms of Schuler-periodic position error were found to be sufficiently large to require update or damping capability unless the source coefficients can be limited to values less than those used in this analysis for misalignment and gyro and accelerometer bias. The first-order effects of the deterministic error sources were determined with a simple error propagator which provided plots of error time functions in response to various source error values.

Source record↗
NASA NTRS1981

Modifying Stokes' function to reduce the error of geoid undulation computations

Errors in computations of the geoid undulation, which determines the position of the geoid with respect to a reference ellipsoid, introduced by various modifications of the Stokes' function in the Stokes integral formula for the undulation are examined in light of currently available harmonic coefficients. The variants considered include the conventional Molodenskii truncation theory, in which integration is limited to a spherical cap, and the variations suggested by Molodenskii (1958) and Meissl (1971). In computations of the undulation from gravity anomalies in a spherical cap and terrestrial and satellite harmonic potential coefficients (GEM 9 and GEM 10B), it is shown that either of the modifications to the conventional Molodenskii theory results in substantial reductions in truncation errors, with the simpler modification of Meissl even providing superior results in certain circumstances.

Jekeli, C.↗
DOE OSTI2019

Decorrelating the errors of the galaxy correlation function with compact transformation matrices

Abstract Covariance matrix estimation is a persistent challenge for cosmology, often requiring a large number of synthetic mock catalogues. The off-diagonal components of the covariance matrix also make it difficult to show representative error bars on the 2-point correlation function (2PCF) since errors computed from the diagonal values of the covariance matrix greatly underestimate the uncertainties. We develop a routine for decorrelating the projected and anisotropic 2PCF with simple and scale-compact transformations on the 2PCF. These transformation matrices are modelled after the Cholesky decomposition and the symmetric square root of the Fisher matrix. Using mock catalogues, we show that the transformed projected and anisotropic 2PCF recover the same structure as the original 2PCF while producing largely decorrelated error bars. Specifically, we propose simple Cholesky-based transformation matrices that suppress the off-diagonal covariances on the projected 2PCF by ${\sim } 95{{\ \rm per\ cent}}$ and that on the anisotropic 2PCF by ${\sim } 87{{\ \rm per\ cent}}$. These transformations also serve as highly regularized models of the Fisher matrix, compressing the degrees of freedom so that one can fit for the Fisher matrix with a much smaller number of mocks.

79 ASTRONOMY AND ASTROPHYSICS↗