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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

An estimate of the error caused by the elongation of the wavelength in a focused beam in free-space electromagnetic parameters measurement

A pair of spot-focusing horn lens antenna is the key component in a free-space measurement system. The electromagnetic constitutive parameters of a planar sample are determined using transmitted and reflected electromagnetic beams. These parameters are obtained from the measured scattering parameters by the microwave network analyzer, thickness of the sample, and wavelength of a focused beam on the sample. Free-space techniques introduced by most papers consider the focused wavelength as the free-space wavelength. But in fact, the incident wave projected by a lens into the sample approximates a Gaussian beam, thus, there has an elongation of the wavelength in the focused beam and this elongation should be taken into consideration in dielectric and magnetic measurement. In this paper, elongation of the wavelength has been analyzed and measured. Measurement results show that the focused wavelength in the vicinity of the focus has an elongation of 1%–5% relative to the free-space wavelength. Elongation's influence on the measurement result of the permittivity and permeability has been investigated. Numerical analyses show that the elongation of the focused wavelength can cause the increase of the measured value of the permeability relative to traditionally measured value, but for the permittivity, it is affected by several parameters and may increase or decrease relative to traditionally measured value.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: Application to a test set of 106 systems

A method previously suggested to calculate the correlation energy at the complete one-electron basis set limit by reassignment of the basis hierarchical numbers and use of the unified singlet- and triplet-pair extrapolation scheme is applied to a test set of 106 systems, some with up to 48 electrons. The approach is utilized to obtain extrapolated correlation energies from raw values calculated with second-order Møller-Plesset perturbation theory and the coupled-cluster singles and doubles excitations method, some of the latter also with the perturbative triples corrections. The calculated correlation energies have also been used to predict atomization energies within an additive scheme. Good agreement is obtained with the best available estimates even when the (d, t) pair of hierarchical numbers is utilized to perform the extrapolations. This conceivably justifies that there is no strong reason to exclude double-zeta energies in extrapolations, especially if the basis is calibrated to comply with the theoretical model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions

In this work, we investigate how geometric changes influence the static dipole polarizability ($α$) of a water molecule by explicitly computing the corresponding dipole polarizability surface (DPS) across 3125 total (1625 symmetry-unique) geometries using linear response coupled cluster theory including single, double, and triple excitations (LR-CCSDT) and the doubly augmented triple-$ζ$ basis set (d-aug-cc-pVTZ). Analytical formulae based on power series expansions of this $ab initio$ surface are generated using linear least-squares analysis and provide highly accurate estimates of this quantity as a function of molecular geometry (i.e., bond and angle variations) in a computationally tractable manner. An additional database, which consists of 25 representative molecular geometries and incorporates a more thorough treatment of both basis sets and core electron effects, is provided as a current benchmark for this quantity and the corresponding leading-order $C_6$ dispersion coefficient. This database has been utilized to assess the importance of these effects as well as the relative accuracy that can be obtained using several quantum chemical methods and a library of density functional approximations. In addition to high-level electron correlation methods (like CCSD) and our analytical least-squares formulae, we find that the SCAN0, PBE0, MN15, and B97-2 hybrid functionals yield the most accurate descriptions of the molecular polarizability tensor in H 2 O. Using first-order perturbation theory, we compute the zero-point vibrational correction to $α$ at the CCSDT/d-aug-cc-pVTZ level and find that this correction contributes approximately 3% to the isotropic ($α$ iso ) and nearly 50% to the anisotropic ($α$ aniso ) polarizability values. In doing so, we find that $α$ iso = 9.8307 bohr 3 , which is in excellent agreement with the experimental value of 9.83 ± 0.02 bohr 3 provided by Russell and Spackman. The DPS reported herein provides a benchmark-quality quantum mechanical estimate of this fundamental quantity of interest and should find extensive use in the development (and assessment) of next-generation force fields and machine-learning based approaches for modeling water in complex condensed-phase environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

On the discretization error of the discrete generalized quantum master equation

The transfer tensor method (TTM) [Cerrillo and Cao, Phys. Rev. Lett. 112 , 110401 (2014)] can be considered a discrete-time formulation of the Nakajima–Zwanzig quantum master equation (NZ-QME) for modeling non-Markovian quantum dynamics. A recent paper [Makri, J. Chem. Theory Comput. 21 , 5037 (2025)] raised concerns regarding the consistency of the TTM discretization, particularly a spurious term at the initial time t = 0. Here, this work presents a detailed analysis of the discretization structure of the TTM, clarifying the origin of the initial-time correction and establishing a consistent relationship between the TTM discrete-time memory kernel K N and the continuous-time NZ-QME kernel $\mathscr{K}$( N Δ t ). This relationship is validated numerically using the spin-boson model, demonstrating convergence of reconstructed memory kernels and accurate dynamical evolution as Δ t → 0. While the TTM provides a consistent discretization, we note that alternative schemes are also viable, such as the midpoint derivative/midpoint integral scheme proposed in Makri’s work. The relative performance of various schemes for either computing accurate $\mathscr{K}$( N Δ t ) from exact dynamics or obtaining accurate dynamics from exact $\mathscr{K}$( N Δ t ) warrants further investigation.

Density-matrix↗
DOE OSTI2014

Suppression of fiber modal noise induced radial velocity errors for bright emission-line calibration sources

Modal noise in optical fibers imposes limits on the signal-to-noise ratio (S/N) and velocity precision achievable with the next generation of astronomical spectrographs. This is an increasingly pressing problem for precision radial velocity spectrographs in the near-infrared (NIR) and optical that require both high stability of the observed line profiles and high S/N. Many of these spectrographs plan to use highly coherent emission-line calibration sources like laser frequency combs and Fabry-Perot etalons to achieve precision sufficient to detect terrestrial-mass planets. These high-precision calibration sources often use single-mode fibers or highly coherent sources. Coupling light from single-mode fibers to multi-mode fibers leads to only a very low number of modes being excited, thereby exacerbating the modal noise measured by the spectrograph. We present a commercial off-the-shelf solution that significantly mitigates modal noise at all optical and NIR wavelengths, and which can be applied to spectrograph calibration systems. Our solution uses an integrating sphere in conjunction with a diffuser that is moved rapidly using electrostrictive polymers, and is generally superior to most tested forms of mechanical fiber agitation. We demonstrate a high level of modal noise reduction with a narrow bandwidth 1550 nm laser. Our relatively inexpensive solution immediately enables spectrographs to take advantage of the innate precision of bright state-of-the art calibration sources by removing a major source of systematic noise.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Measurement of Hubble constant: non-Gaussian errors in HST Key Project data

Assuming the Central Limit Theorem, experimental uncertainties in any data set are expected to follow the Gaussian distribution with zero mean. We propose an elegant method based on Kolmogorov-Smirnov statistic to test the above; and apply it on the measurement of Hubble constant which determines the expansion rate of the Universe. The measurements were made using Hubble Space Telescope. Our analysis shows that the uncertainties in the above measurement are non-Gaussian.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Effects of two-dimensional magnetic uncertainties and three-dimensional error and perturbation fields on the Small Angle Slot divertor geometry and topology [Effects of two- and three-dimensional magnetic fields on the Small Angle Slot divertor magnetic topology]

The Small Angle Slot (SAS) was recently installed on DIII-D as an advanced divertor, promising easier plasma detachment and lower temperatures across the whole target. A twofold study of the SAS magnetic topology is presented in this paper. On one hand, a twodimensional uncertainty quantification analysis is carried out through a Monte Carlo approach in order to understand the level of accuracy of two-dimensional equilibrium computations in reconstructing the strike point and angle onto the divertor. Under typical experimental conditions, the uncertainties are found to be roughly 6.8 mm and 0.56 deg, respectively. On the other hand, a three-dimensional “vacuum” analysis is carried out to understand the effects of typical external perturbation fields on the scrape-off layer topology. When the threedimensional I-coils are switched on, poloidally-localized lobes are found to appear, grow, and hit the SAS target, although barely, even for 5 kA; at the same time, the strike point modulation is found to be roughly 1.8 mm and thus negligible for most purposes. Furthermore, such results complement previous two-dimensional analyses in characterizing typical SAS equilibria and provide useful background information for planning and interpreting SAS experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Smoke from 2020 United States wildfires responsible for substantial solar energy forecast errors

Abstract The 2020 wildfire season (May through December) in the United States was exceptionally active, with the National Interagency Fire Center reporting over 10 million acres ( > 40 000 km 2 ) burned. During the September 2020 wildfire events, large concentrations of smoke particulates were emitted into the atmosphere. As a result, smoke was responsible for ∼10%–30% reduction in solar power production during peak hours as recorded by the California Independent System Operator (CAISO) sites. In this study, we focus on a 9 d period in September when wildfire smoke had a profound impact on solar energy production. During the smoke episodes, hour-ahead forecasts utilized by CAISO did not include the effects of smoke and therefore overestimated the expected power production by ∼10%–50%. Here we use multiple observational networks and a numerical weather prediction (NWP) model to show that the wildfire events of 2020 had a significantly detrimental influence on solar energy production due to high aerosol loading. We find that including the contribution of biomass burning particles greatly improves the day-ahead solar energy bias forecast of both global horizontal irradiance and direct normal irradiance by nearly ∼50%. Our results suggest that a more comprehensive treatment of aerosols, including biomass burning aerosols, in NWP models may be an important consideration for energy grid balancing, in addition to solar resource assessment, as solar power reliance increases.

14 SOLAR ENERGY↗
DOE OSTI2025

Inverse model based error detection in beamline optics

Optics tuning in transfer lines and LINACs can be challenging due to the fact that multiple combinations of machine settings can lead to the same diagnostic output. Moreover, the lack of a periodic solution can limit the ability to infer optics in the same way as rings from BPM signals. Model based approaches are often used to assist with the optics tuning in combination with optimization or parameter estimation. Here we have developed a novel approach using machine learning inverse models trained on a known configuration to detect variations in quadrupole settings without explicitly including them in the model. This paper shows a comparison of neural network models and linear models on both a simulation based study and experimental studies conducted at the AGS to RHIC transfer line at Brookhaven National Lab.

43 PARTICLE ACCELERATORS↗