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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1974

Calculation of a realistic gradient as a function of radial distance from the sun

Numerical calculations of radial gradients of galactic cosmic ray protons have been performed for a model of the interplanetary cavity which includes processes of diffusion along the spiral interplanetary magnetic field lines, convection, and adiabatic energy change. The increasing spiral nature of the field lines with increasing distance from the sun results in the bulk of the modulation region being beyond the earth. The radial gradients for this model are found to be small near the earth and out to a few AU, increasing as one approaches the boundary.

Lezniak, J. A.↗
NASA NTRS1995

Average power effects in parametric oscillators and amplifiers

Average power effects relative to the operation of parametric oscillators and amplifiers have been calculated. Temperature gradients have been calculated for both radial and longitudinal heat extraction. In many instances, the thermal load on a parametric oscillator is higher than the thermal load on a parametric amplifier with the same pump power. Having one or both these wavelengths resonant increases the chances that a generated photon will be absorbed by the nonlinear crystal. Temperature profiles and thermal diffusion time constants have been calculated for Gaussian beams, given the heat-deposition rate. With radical heat extraction the temperature profile can be expressed in a power series or approximated by a Gaussian distribution function.

Barnes, Norman P.↗
DOE OSTI2021

An adjoint method for determining the sensitivity of island size to magnetic field variations

An adjoint method to calculate the gradient of island width in stellarators is presented and applied to a set of magnetic field configurations. The underlying method for calculation of the island width is that of Cary & Hanson ( Phys. Fluids B, vol. 3, issue 4, 1991, pp. 1006–1014) (with a minor modification), and requires that the residue of the island centre be small. Therefore, the gradient of the residue is calculated in addition. Both the island width and the gradient calculations are verified using an analytical magnetic field configuration introduced by Reiman & Greenside ( Comput. Phys. Commun. , vol. 43, issue 1, 1986, pp. 157–167). The method is also applied to the calculation of the shape gradient of the width of a magnetic island in a National Compact Stellarator Experiment (NCSX) vacuum configuration with respect to positions on a coil. A gradient-based optimization is applied to a magnetic field configuration studied by Hanson & Cary ( Phys. Fluids , vol. 27, issue 4, 1984, pp. 767–769) to minimize stochasticity by adding perturbations to a pair of helical coils. Although only vacuum magnetic fields and an analytical magnetic field model are considered in this work, the adjoint calculation of the island width gradient could also be applied to a magnetohydrodynamic (MHD) equilibrium if the derivative of the magnetic field, with respect to the equilibrium parameters, is known. Using the island width gradient calculation presented here, more general gradient-based optimization methods can be applied to design stellarators with small magnetic islands. Moreover, the sensitivity of the island size may itself be optimized to ensure that coil tolerances, with respect to island size, are kept as high as possible.

Physics↗
DOE OSTI2024

What is the gradient of a scalar function defined on a subspace of square matrices?

We illustrate a technique to calculate the gradient of scalar functions that are defined on any arbitrary matrix subspace. It generalizes our earlier work titled “What is the gradient of a scalar function of a symmetric matrix ?”(Indian Journal of Pure and Applied Mathematics (2022), doi:10.1007/s13226-022-00313-x), in which we considered the special case of the subspace of symmetric matrices. Extant methods to calculate the gradient in such cases have an inherent flaw which leads to spurious results that populate several publications, as well as respected textbooks and handbooks on matrix calculus. We examine these sources and results in a rigorous and concrete mathematical setting of a finite-dimensional inner-product space and discover the inherent flaw and also a remedy. We demonstrate two ways to calculate the derivative/gradient and second derivative for scalar functions of matrices defined over an arbitrary matrix subspace; the first method is by considering any (differentiable) extension to the space of square matrices and projection of its gradient onto the given subspace. The second method utilizes an ordered basis and computes each component of the gradient through evaluation of the directional derivative. All the ideas presented are illustrated by non-trivial examples, namely, considering the subspace of 3 × 3 circulant and Toeplitz matrices and presenting the results of gradient-descent with both the spurious and correct gradients. Moreover, our bibliography makes it clear that a rigorous approach to matrix calculus is not common in practice, and our presentation of matrix calculus in the language of inner-product spaces will be significant and meaningful for applied mathematicians, engineers and researchers working in inter-disciplinary fields to avoid the conceptual pitfalls that exist.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

What is the gradient of a scalar function defined on a subspace of square matrices?

We illustrate a technique to calculate the gradient of scalar functions that are defined on any arbitrary matrix subspace. It generalizes our earlier work titled “What is the gradient of a scalar function of a symmetric matrix ?”(Indian Journal of Pure and Applied Mathematics (2022), https://doi.org/10.1007/s13226-022-00313-x), in which we considered the special case of the subspace of symmetric matrices. Extant methods to calculate the gradient in such cases have an inherent flaw which leads to spurious results that populate several publications, as well as respected textbooks and handbooks on matrix calculus. Here, we examine these sources and results in a rigorous and concrete mathematical setting of a finite-dimensional inner-product space and discover the inherent flaw and also a remedy. We demonstrate two ways to calculate the derivative/gradient and second derivative for scalar functions of matrices defined over an arbitrary matrix subspace; the first method is by considering any (differentiable) extension to the space of square matrices and projection of its gradient onto the given subspace. The second method utilizes an ordered basis and computes each component of the gradient through evaluation of the directional derivative. All the ideas presented are illustrated by non-trivial examples, namely, considering the subspace of 3 x 3 circulant and Toeplitz matrices and presenting the results of gradient-descent with both the spurious and correct gradients. Moreover, our bibliography makes it clear that a rigorous approach to matrix calculus is not common in practice, and our presentation of matrix calculus in the language of inner-product spaces will be significant and meaningful for applied mathematicians, engineers and researchers working in inter-disciplinary fields to avoid the conceptual pitfalls that exist.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Efficient Active Learning for Gaussian Process Classification by Error Reduction

Active learning sequentially selects the best instance for labeling by optimizing an acquisition function to enhance data/label efficiency. The selection can be either from a discrete instance set (pool-based scenario) or a continuous instance space (query synthesis scenario). In this work, we study both active learning scenarios for Gaussian Process Classification (GPC). The existing active learning strategies that maximize the Estimated Error Reduction (EER) aim at reducing the classification error after training with the new acquired instance in a onestep-look-ahead manner. The computation of EER-based acquisition functions is typically prohibitive as it requires retraining the GPC with every new query. Moreover, as the EER is not smooth, it can not be combined with gradient-based optimization techniques to efficiently explore the continuous instance space for query synthesis. To overcome these critical limitations, we develop computationally efficient algorithms for EER-based active learning with GPC. Further, we derive the joint predictive distribution of label pairs as a one-dimensional integral, as a result of which the computation of the acquisition function avoids retraining the GPC for each query, remarkably reducing the computational overhead. We also derive the gradient chain rule to efficiently calculate the gradient of the acquisition function, which leads to the first query synthesis active learning algorithm implementing EER-based strategies. Our experiments clearly demonstrate the computational efficiency of the proposed algorithms. We also benchmark our algorithms on both synthetic and real-world datasets, which show superior performance in terms of sampling efficiency compared to the existing state-of-the-art algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Results and techniques for higher order calculations within the gradient-flow formalism

We describe in detail the implementation of a systematic perturbative approach to observables in the QCD gradient-flow formalism. This includes a collection of all relevant Feynman rules of the five-dimensional field theory and the composite operators considered in this paper. Tools from standard perturbative calculations are used to obtain Green's functions at finite flow time $t$ at higher orders in perturbation theory. The three-loop results for the quark condensate at finite $t$ and the conversion factor for the "ringed" quark fields to the $\overline{\mbox{MS}}$ scheme are presented as applications. We also re-evaluate an earlier result for the three-loop gluon condensate, improving on its accuracy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Low-Lying Excited States of Linear All- Trans Polyenes: Insights from Analytic Gradient and Nonadiabatic Coupling Calculations Based on Multireference Configuration Interaction

Polyenes serve as a rigorous test for theoretical models and electronic structure methods, playing a key role in advancing computational and theoretical chemistry. Here, we present a high-level theoretical investigation of linear, all-trans polyenes using energy gradients and nonadiabatic coupling vectors based on an MR-CISD wave function to describe electronic transitions involving the ground state (1 1 A g – ) and three low-lying excited states (2 1 A g – , 1 1 B u + , and 2 1 B u – ) of hexatriene, octatetraene, and decapentaene. This approach enables accurate evaluation of both adiabatic and vertical excitation and emission energies, yielding results in excellent agreement with experiment, as well as locating minima on the crossing seam between adiabatic states. Our results show that vertical excitation energies to the 1 1 B u + state are blue-shifted by 0.2–0.3 eV relative to the experimental absorption maximum, whereas the vertical emission energy from the 2 1 A g – state is red-shifted by ∼0.2 eV relative to the experimental emission maximum. Upon relaxation from the Franck–Condon geometry, the 2 1 A g – state stabilizes by around 1 eV, compared to 0.2–0.3 eV for the 1 1 B u + state. An analysis of the S 1 /S 0 crossing seam in hexatriene shows that its minimum involves asymmetric backbone deformations and provides an efficient channel for ultrafast internal conversion to the ground state, consistent with the absence of detectable fluorescence in this molecule. These results demonstrate the power of analytic gradients and nonadiabatic coupling vectors based on an MR-CISD wave function for accurately characterizing the electronic structure and photophysics of polyenes.

Excited states↗
NASA NTRS1992

Sea surface velocities from visible and infrared multispectral atmospheric mapping sensor imagery

High resolution (100 m), sequential Multispectral Atmospheric Mapping Sensor (MAMS) images were used in a study to calculate advective surface velocities using the Maximum Cross Correlation (MCC) technique. Radiance and brightness temperature gradient magnitude images were formed from visible (0.48 microns) and infrared (11.12 microns) image pairs, respectively, of Chandeleur Sound, which is a shallow body of water northeast of the Mississippi delta, at 145546 GMT and 170701 GMT on 30 Mar. 1989. The gradient magnitude images enhanced the surface water feature boundaries, and a lower cutoff on the gradient magnitudes calculated allowed the undesirable sunglare and backscatter gradients in the visible images, and the water vapor absorption gradients in the infrared images, to be reduced in strength. Requiring high (greater than 0.4) maximum cross correlation coefficients and spatial coherence of the vector field aided in the selection of an optimal template size of 10 x 10 pixels (first image) and search limit of 20 pixels (second image) to use in the MCC technique. Use of these optimum input parameters to the MCC algorithm, and high correlation and spatial coherence filtering of the resulting velocity field from the MCC calculation yielded a clustered velocity distribution over the visible and infrared gradient images. The velocity field calculated from the visible gradient image pair agreed well with a subjective analysis of the motion, but the velocity field from the infrared gradient image pair did not. This was attributed to the changing shapes of the gradient features, their nonuniqueness, and large displacements relative to the mean distance between them. These problems implied a lower repeat time for the imagery was needed in order to improve the velocity field derived from gradient imagery. Suggestions are given for optimizing the repeat time of sequential imagery when using the MCC method for motion studies. Applying the MCC method to the infrared brightness temperature imagery yielded a velocity field which did agree with the subjective analysis of the motion and that derived from the visible gradient imagery. Differences between the visible and infrared derived velocities were 14.9 cm/s in speed and 56.7 degrees in direction. Both of these velocity fields also agreed well with the motion expected from considerations of the ocean bottom topography and wind and tidal forcing in the study area during the 2.175 hour time interval.

Pope, P. A.↗
NASA NTRS1971

Radiative transfer effects on reflected shock waves. I - Transparent gas.

Analytical and numerical calculation of the effects of radiative cooling on the flow field and heat transfer behind a reflected shock wave. The analytical solutions are developed by an expansion procedure about the Newtonian limit - i.e., the flow variables are expanded in the small parameter epsilon representing the initial density ratio across the shock front. Solutions carried out through the zeroth- and first-orders in epsilon show an accuracy to the order of epsilon squared - namely, for the specific conditions considered the analytically calculated enthalpy changes agree to within 2% with the numerically computed changes. The numerical procedure consists of a finite-difference calculation with pressure gradients neglected. The analytical calculations show that pressure-gradient effects may be neglected, except at very long times when the shocked gas has cooled by a large amount. The present calculations show much greater shock-wave attenuation than does a previous numerical computation. This difference is attributed to a better representation of the thermodynamic properties in the present calculations.

Su, F. Y.↗
NASA NTRS1992

Antarctic marine gravity field from high-density satellite altimetry

High-density (about 2-km profile spacing) Geosat/GM altimetry profiles were obtained for Antarctic waters (6-deg S to 72 deg S) and converted to vertical gravity gradient, using Laplace's equation to directly calculate gravity gradient from vertical deflection grids and Fourier analysis to construct gravity anomalies from two vertical deflection grids. The resultant gravity grids have resolution and accuracy comparable to shipboard gravity profiles. The obtained gravity maps display many interesting and previously uncharted features, such as a propagating rift wake and a large 'leaky transform' along the Pacific-Antarctic Rise.

Sandwell, David T.↗
DOE OSTI2025

Evaluating the gradients of localized diabatic state energies and couplings at minimum cost

We calculate the gradients of Boys diabatic state energies and couplings when the electronic vector space is generated by configuration interaction singles. Our approach follows the Lagrangian approach of Paz and Glover (rather than direct differentiation of the adiabatic-to-diabatic approaches that have been published previously). The result is that we achieve a dramatic increase in savings over previous approaches, and the present approach should be immediately useful to scientists focused on electronic relaxation, especially chemists studying electron transfer who wish to go beyond the Condon approximation. Here, a future extension to time-dependent density functional theory in the Tamm–Dancoff approximation is clear.

Chemical physics↗
NASA NTRS1992

The simulated features of heliospheric cosmic-ray modulation with a time-dependent drift model. III - General energy dependence

The time-dependent cosmic-ray transport equation is solved numerically in an axially symmetric heliosphere. Gradient and curvature drifts are incorporated, together with an emulated wavy neutral sheet. This model is used to simulate heliospheric cosmic-ray modulation for the period 1985-1989 during which drifts are considered to be important. The general energy dependence of the modulation of Galactic protons is studied as predicted by the model for the energy range 1 MeV to 10 GeV. The corresponding instantaneous radial and latitudinal gradients are calculated, and it is found that, whereas the latitudinal gradients follow the trends in the waviness of the neutral sheet to a large extent for all energies, the radial gradients below about 200 MeV deviate from this general pattern. In particular, these gradients increase when the waviness decreases for the simulated period 1985-1987.3, after which they again follow the neutral sheet by increasing rapidly.

Potgieter, M. S.↗
NASA NTRS1994

A PV view of the zonal mean distribution of temperature and wind in the extratropical troposphere

The dependence of the temperature and wind distribution of the zonal mean flow in the extratropical troposphere on the gradient of pontential vorticity along isentropes is examined. The extratropics here refer to the region outside the Hadley circulation. Of particular interest is whether the distribution of temperature and wind corresponding to a constant potential vorticity (PV) along isentropes resembles the observed, and the implications of PV homogenization along isentropes for the role of the tropics. With the assumption that PV is homogenized along isentropes, it is found that the temperature distribution in the extratropical troposphere may be determined by a linear, first-order partial differential equation. When the observed surface temperature distribution and tropical lapse rate are used as the boundary conditions, the solution of the equation is close to the observed temperature distribution except in the upper troposphere adjacent to the Hadley circulation, where the troposphere with no PV gradient is considerably colder. Consequently, the jet is also stronger. It is also found that the meridional distribution of the balanced zonal wind is very sensitive to the meridional distribution of the tropopause temperature. The result may suggest that the requirement of the global momentum balance has no practical role in determining the extratropical temperature distribution. The authors further investigated the sensitivity of the extratropical troposphere with constant PV along isentropes to changes in conditions at the tropical boundary (the edge of the Hadley circulation). It is found that the temperature and wind distributions in the extratropical troposphere are sensitive to the vertical distribution of PV at the tropical boundary. With a surface distribution of temperature that decreases linearly with latitude, the jet maximum occurs at the tropical boundary and moves with it. The overall pattern of wind distribution is not sensitive to the change of the position of the tropical boundary. Finally, the temperature and wind distributions of an extratropical troposphere with a finite PV gradient are calculated. It is found that the larger the isentropic PV gradient, the warmer the troposphere and the weaker the jet.

Sun, De-Zheng↗