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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
DOE OSTI2023

Development of a machine-learning-based ionic-force correction model for quantum molecular dynamic simulations of warm dense matter

In this work Δ learning is used to map orbital-free density functional theory (OF-DFT) ionic forces to the corresponding Kohn-Sham (KS) DFT ionic forces. The development of the approximate force difference in terms of the ion positions is constructed and serves as a stand in for the ground truth force difference. Descriptor vectors for ion configurations are constructed using all distance between ions in conjunction with an indexing based on a nearest neighbor ranking. It is demonstrated that such a scheme of descriptors can uniquely describe an ionic configuration up to a rotation and reflection when no ambiguity in the nearest neighbor ranking exists. How to handle the case when an ambiguity exists in the nearest neighbor ranking is discussed. As a proof of principle, the model is trained and tested on warm dense hydrogen at temperatures between 1 and 15 eV. Once tested, the model was used to perform molecular dynamic simulations of warm dense hydrogen. Furthermore, the resulting energies and pressures are within 1% and 2% of their respective target KS values.

36 MATERIALS SCIENCE↗
NASA NTRS1994

The early ultraviolet, optical, and radio evolution of the soft X-ray transient GRO J0422+32

We have monitored the evolution of the transient X-ray source GRO J0422+32 from approximately 2 weeks postdiscovery into its early decline phase at ultraviolet, optical, and radio wavelengths. Optical and ultraviolet spectra exhibit numerous, but relatively weak, high-excitation emission lines such as those arising from He II, N III, N V, and C IV superposed on an intrinsically blue continuum. High-resolution optical spectroscopy reveals line profiles which are double peaked, and in the case of the higher order Balmer lines, superposed on a broad absorption profile. The early outburst optical-ultraviolet continuum energy distribution is well represented by a two power-law fit with a break at approximately equal 4000 A. Radio observations with the Very Large Array (VLA) reveal a flat-spectrum source, slowly increasing in intensity at the earliest epochs observed, followed by an approximate power-law decay light curve with an index of -1. Light curves for each wavelength domain are presented and discussed. Notable are the multiple secondary outbursts seen in the optical more than 1 year postdiscovery, and spectral changes associated with secondary rises seen in the radio and UV. We find that the ultraviolet and optical characteristics of GRO J0422+32 as well as its radio evolution, are similar to other recent well-observed soft X-ray transients (also called X-ray novae) such as Cen X-4, A0620-00 (V616 Mon), and Nova Muscae 1991 (GS 1124-683), suggesting that GRO J0422+32 is also a member of that subclass of low-mass X-ray binaries. We present definitive astrometric determination of the source position, and place an upper limit of R approximately equals 20 from our analysis of the Palomar Observatory Sky Survey (POSS). Additionally, we derive distinct values for color excess from analysis of the optical (E(B-V) = 0.23) and ultraviolet (E(B-V) = 0.4) data, suggesting an intrinsic magnitude of 19-19.5 for the progenitor if it is mid-K dwarf. This leads to a likely range of 2.4-3.0 kpc for the source distance, which is consistent with our separate estimate of 2.4 +/- 0.4 kpc based on measurement of the NaD interstellar line profile. Adopting 2.4 kpc and E(B-V) = 0.23, the outburst absolute magnitude was M approximately equals 0.0, which is a typical value for this class of objects.

Shrader, C. R.↗
DOE OSTI2015

Approximate expression for the electric potential around an absorbing particle in isotropic collisionless plasma

A new approximate expression for the potential distribution around an absorbing particle in isotropic collisionless plasma is proposed. The approximate expression is given by the sum of the Debye-Hückel potential with an effective screening length and the far-field asymptote obtained from the solution of the linearized Poisson equation. In contrast to analogous models, the effective screening length is not fixed but depends on the distance from the particle. This allows us to obtain a more accurate approximation for the potential distribution in the entire range of distances. The dependence of the screening length on the distance is predicted from the analysis of the charge density distribution function. This dependence contains two adjustable parameters, which are calculated by applying the procedure based on charge balance considerations. Using the obtained results, simple expressions for the parameters of the model are proposed. In addition, a simple expression for the characteristic screening length, which can be used to approximate the potential distribution near the particle, is obtained. The developed model potential is shown to be in excellent agreement with the solution of the nonlinear Poisson equation for typical conditions used in experiments with complex plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1990

Long-distance sound propagation over discontinuous impedances

A calculation method is presented for sound propagation over an impedance discontinuity in flat ground with a homogeneous, still atmosphere. The method is based on an approximate solution to a two dimensional boundary integral equation formulation of the problem, which expresses the wave field as the solution for homogeneous ground plus an integral over half of the boundary. Through recognizing this integral as a generalized Fourier integral, asymptotic methods are applied to evaluate the part of the integral most expensive to compute by numerical quadrature. Single frequency excess attenuation results for propagation from a point source above rigid ground to a receiver above absorbing ground are discussed. The results are applied, with air attenuation and A-weighting, to a notional jet engine noise source. Simple trends are noted.

Chandler-Wilde, Simon N.↗
DOE OSTI2019

Conforming window functions for meshfree methods

Window functions provide a base for the construction of approximation functions in many meshfree methods. They control the smoothness and extent of the approximation functions and are commonly defined using Euclidean distances which helps eliminate the need for a meshed discretization, simplifying model development for some classes of problems. However, for problems with complicated geometries such as nonconvex or multi-body domains, poor solution accuracy and convergence can occur unless the extents of the window functions, and thus approximation functions, are carefully controlled, often a time consuming or intractable task. Here in this paper, we present a method to provide more control in window function design, allowing efficient and systematic handling of complex geometries. “Conforming” window functions are constructed using Bernstein–Bézier splines defined on local triangulations with constraints imposed to control smoothness. Graph distances are used in conjunction with Euclidean metrics to provide adequate information for shaping the window functions. The conforming window functions are demonstrated using the Reproducing Kernel Particle Method showing improved accuracy and convergence rates for problems with challenging geometries. Conforming window functions are also demonstrated as a means to simplify the imposition of essential boundary conditions.

, rapid design-to-analysis↗
NASA NTRS1989

Mechanical Device Traces Parabolas

Mechanical device simplifies generation of parabolas of various focal lengths. Based on fundamental geometrical construction of parabola. Constancy of critical total distance enforced by maintaining cable in tension. Applications of device include design of paraboloidal antennas, approximating catenaries on drawings of powerlines or long-wire antennas, and general tracing of parabolas on drawings.

Soper, Terry A.↗
NASA NTRS1998

Molecular Static Third-Order Polarizabilities of Carbon-Cage Fullerene and Their Correlation with Three Geometric Properties: Symmetry, Aromaticity, and Size

The static third-order polarizabilities (gamma) of C60, C70, five isomers of C78 and two isomers of C84 were analyzed in terms of three properties, from a geometric point of view: symmetry, aromaticity and size. The polarizability values were based on the finite field approximation using a semiempirical Hamiltonian (AM1) and applied to molecular structures obtained from density functional theory calculations. Symmetry was characterized by the molecular group order. The selection of 6-member rings as aromatic was determined from an analysis of bond lengths. Maximum interatomic distance and surface area were the parameters considered with respect to size. Based on triple linear regression analysis, it was found that the static linear polarizability (alpha) and gamma in these molecules respond differently to geometrical properties: alpha depends almost exclusively on surface area while gamma is affected by a combination of number of aromatic rings, length and group order, in decreasing importance. In the case of alpha, valence electron contributions provide the same information as all-electron estimates. For gamma, the best correlation coefficients are obtained when all-electron estimates are used and when the dependent parameter is ln(gamma) instead of gamma.

Moore, C. E.↗
NASA NTRS1999

Regional Climatology and Surface Radiation Budget

The climatology and surface radiation budget (SRB) of a region are intimately related. This paper presents a brief examination of this relationship. An 8-year surface radiation budget data set has been developed based on satellite measurements. In that data set and in this paper a region is defined as a quasi-square 2.5o in latitude and approximately the same physical distance in longitude. A pilot study by Wilber et al. (1998) showed a variety of behaviors of the annual cycles for selected regions. Selected desert regions form a loop in a specific part of the plot, with large NLW and large NSW. Tropical wet regions form much smaller loops in a different part of the plot, with small NLW and large NSW. For regions selected in high latitude the annual cycles form nearly linear figures in another part of the plot. The question arises as to whether these trajectories are characteristic of the climatology of the region or simply the behavior of the few regions selected from the set of 6596 regions. In order to address this question, it is necessary to classify the climatology of the each region, e.g. as classified by Koeppen (1936) or Trenwarthe and Horne (1980). This paper presents a method of classifying climate of the regions on the basis of the surface radiation behavior such that the results are very similar to the classification of Trenwarthe and Horne. The characteristics of the annual cycle of SRB components can then be investigated further, based on the climate classification of each region.

Wilber, Anne C.↗
DOE OSTI2013

Determination of lung segments in computed tomography images using the Euclidean distance to the pulmonary artery

Purpose: Computed tomography (CT) imaging is the modality of choice for lung cancer diagnostics. With the increasing number of lung interventions on sublobar level in recent years, determining and visualizing pulmonary segments in CT images and, in oncological cases, reliable segment-related information about the location of tumors has become increasingly desirable. Computer-assisted identification of lung segments in CT images is subject of this work.Methods: The authors present a new interactive approach for the segmentation of lung segments that uses the Euclidean distance of each point in the lung to the segmental branches of the pulmonary artery. The aim is to analyze the potential of the method. Detailed manual pulmonary artery segmentations are used to achieve the best possible segment approximation results. A detailed description of the method and its evaluation on 11 CT scans from clinical routine are given.Results: An accuracy of 2–3 mm is measured for the segment boundaries computed by the pulmonary artery-based method. On average, maximum deviations of 8 mm are observed. 135 intersegmental pulmonary veins detected in the 11 test CT scans serve as reference data. Furthermore, a comparison of the presented pulmonary artery-based approach to a similar approach that uses the Euclidean distance to the segmental branches of the bronchial tree is presented. It shows a significantly higher accuracy for the pulmonary artery-based approach in lung regions at least 30 mm distal to the lung hilum.Conclusions: A pulmonary artery-based determination of lung segments in CT images is promising. In the tests, the pulmonary artery-based determination has been shown to be superior to the bronchial tree-based determination. The suitability of the segment approximation method for application in the planning of segment resections in clinical practice has already been verified in experimental cases. However, automation of the method accompanied by an evaluation on a larger number of test cases is required before application in the daily clinical routine.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

An improved hyperbolic embedding algorithm

Because hyperbolic space has properties that make it amenable to graph representations, there is significant interest in scalable hyperbolic-space embedding methods. These embeddings enable constant-time approximation of shortest-path distances, and so are significantly more efficient than full shortest-path computations. In this article, we improve on existing landmark-based hyperbolic embedding algorithms for large-scale graphs. Whereas previous methods compute the embedding by using the derivative-free Nelder–Mead simplex optimization method, our approach uses the limited-memory BFGS (LBFGS) method, which is quasi-Newton optimization, with analytic gradients. Our method is not only significantly faster but also produces higher-quality embeddings. Moreover, we are able to include the hyperbolic curvature as a variable in the optimization. We compare our hyperbolic embedding method implementation in Python (called Hypy) against the best publicly available software, Rigel. Our method is an order of magnitude faster and shows significant improvements in the accuracy of the shortest-path distance calculations. Furthermore, tests are performed on a variety of real-world networks, and we show the scalability of our method by embedding a graph with 1.8 billion edges and 65 million nodes.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1978

Feature selection for best mean square approximation of class densities

A criterion for linear feature selection is proposed which is based on mean square apporximation of class density functions. It is shown that for the widest possible class of approximants, the criterion reduces to Devijver's Bayesian distance. For linear approximants the criterion is equivalent to well known generalized Fisher criteria.

Peters, C.↗
DOE OSTI2013

Investigation on collisions of filament pairs in dielectric barrier discharge

Collisions of filament pairs in a hexagonal superlattice pattern in dielectric barrier discharge are investigated on different timescales. In the evolution of the pattern, the space scale of each hexagon cell decreases with the increasing voltage. The duration of one collision is seven half voltage cycles at least. Two stable orientations of a pair are approximately perpendicular to each other and the orientational changes occurring during the entire colliding process should be a multiple of 30°. The time interval between two consecutive collisions decreases with the increasing voltage. The distance between the paired spots decreases nonmonotonically. Based on the discharge order of the pattern, it is inferred that the collision should be the interaction between a discharging filament and the surface charges deposited by another discharged filament, and the nonmonotonic decrease of distance D is explained.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs

Papers I and II in this series [R. M. Richard et al., J. Chem. Phys. 141, 014108 (2014); K. U. Lao et al., ibid. 144, 164105 (2016)] have attempted to shed light on precision and accuracy issues affecting the many-body expansion (MBE), which only manifest in larger systems and thus have received scant attention in the literature. Many-body counterpoise (CP) corrections are shown to accelerate convergence of the MBE, which otherwise suffers from a mismatch between how basis-set superposition error affects subsystem versus supersystem calculations. In water clusters ranging in size up to (H2O)37, four-body terms prove necessary to achieve accurate results for both total interaction energies and relative isomer energies, but the sheer number of tetramers makes the use of cutoff schemes essential. To predict relative energies of (H2O)20 isomers, two approximations based on a lower level of theory are introduced and an ONIOM-type procedure is found to be very well converged with respect to the appropriate MBE benchmark, namely, a CP-corrected supersystem calculation at the same level of theory. Results using an energy-based cutoff scheme suggest that if reasonable approximations to the subsystem energies are available (based on classical multipoles, say), then the number of requisite subsystem calculations can be reduced even more dramatically than when distance-based thresholds are employed. The end result is several accurate four-body methods that do not require charge embedding, and which are stable in large basis sets such as aug-cc-pVTZ that have sometimes proven problematic for fragment-based quantum chemistry methods. Even with aggressive thresholding, however, the four-body approach at the self-consistent field level still requires roughly ten times more processors to outmatch the performance of the corresponding supersystem calculation, in test cases involving 1500–1800 basis functions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Nesting habitat use by river chubs in a hydrologically variable Appalachian tailwater

Hydrologic alteration continues to affect aquatic biodiversity asknowledge of the spawning requirements of fishes, especially keystone or foundation species, becomes more critical for conservation and management. Our objectives are to quantify the spawning micro- and mesohabitat use of river chub Nocomis micropogon, a gravel mound nesting minnow, in a hydrologically regulated river in North Carolina, USA. At the microhabitat scale, substrate sizes on nests were compared with pebble counts in 1-m2 adjacent quadrats. Average depths and current velocities at nests were compared with measurements from paired transects. At the mesohabitat scale, generalised linear mixed models (GLMMs) were used to identify the importance of average bed slope, average depth and percentages of rock outcrops (a measure of flow heterogeneity and velocity shelters) for predicting nest presence and abundance. To relate nesting activities to hydrologic alteration from dam operation, nest dimensions were measured before and after a scheduled discharge event approximately six times that of base flow. In addition, linear regression was used to predict changes in the use of flow refugia and overhead cover with increased fluvial distance from the dam. Microhabitats in which nests were placed had, on average, slower current velocities and shallower depths. Gravel diameters of nests were significantly smaller than substrate particles adjacent to nests. GLMMs revealed that mesohabitats with nests were shallower, had more moderate slopes and greater proportions of rock outcrops than mesohabitats without nests. Finally, the scheduled discharge event significantly flattened nests. Near the dam, nests were built in close proximity ( 2 m) to velocity shelters; this relationship diminished with distance from the dam. River chubs are spawning habitat specialists. Because multiple species rely on river chub nests for reproduction and food, the needs of this species should be considered when managing instream flows.

58 GEOSCIENCES↗
NASA NTRS1975

A subvortex technique for the close approach to a discretized vortex sheet

The close-approach problem associated with flow calculation methods based on vortex-lattice theory was examined numerically using two-dimensional discretized vortex sheets. The analysis first yields a near-field radius of approximately the distance apart of the vortices in the lattice; only within this distance from the sheet are the errors arising from the discretization significant. Various modifications to the discrete vortices are then considered with the objective of reducing the errors. This leads to a near-field model in which a vortex splits into an increasing number of subvortices as it is approached. The subvortices, whose strengths vary linearly from the vortex position, are evenly distributed along an interpolated curve passing through the basic vortices. This subvortex technique can be extended to the three-dimensional case and is efficient because the number of vortices is effectively increased, but only where and when needed.

Maskew, B.↗
NASA NTRS1985

Gravity waves observed with GRAVNET: Saskatoon (52 deg N, 107 deg W) 1983/84

The GRAVNET system is based on a medium frequency (MF) radar (2.22 MGz) with one site consisting of a transmitting and spaced receiving antenna; and two remote receiving sites (approximately 40 km distance, forming an approximately equalateral triangle), also spaced receiving antennas. The winds of the upper middle atmosphere (60 to 110 km) are measured at each of the three sites in real time, using the Spaced Antenna method. Up to 12 profiles per hour were obtained. Spectral analysis was performed separately on northward and eastward velocity components for each site at the same height. Cross spectra are then found between sites. Data selection criteria included the Normalized Phase Discrepancy (NDP).

Meek, C. E.↗
DOE OSTI2021

A Case Study on Pathogen Transport, Deposition, Evaporation and Transmission: Linking High-Fidelity Computational Fluid Dynamics Simulations to Probability of Infection

A high-fidelity, low-Mach computational fluid dynamics simulation tool that includes evaporating droplets and variable-density turbulent flow coupling is well-suited to ascertain transmission probability and supports risk mitigation methods development for airborne infectious diseases such as COVID-19. A multi-physics large-eddy simulation-based paradigm is used to explore droplet and aerosol pathogen transport from a synthetic cough emanating from a kneeling humanoid. For an outdoor configuration that mimics the recent open-space social distance strategy of San Francisco, maximum primary droplet deposition distances are shown to approach 8.1 m in a moderate wind configuration with the aerosol plume transported in excess of 15 m. In quiescent conditions, the aerosol plume extends to approximately 4 m before the emanating pulsed jet becomes neutrally buoyant. A dose–response model, which is based on previous SARS coronavirus (SARS-CoV) data, is exercised on the high-fidelity aerosol transport database to establish relative risk at eighteen virtual receptor probe locations.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2001

Membership and Coronal Activity in the NGC 2232 and Cr 140 Open Clusters

This is the second annual performance report for our grant "Membership and Coronal Activity in the NGC 2232 and Cr 140 Open Clusters." We propose to identify X-ray sources and extract net source counts in 8 archival ROSAT HRI images in the regions of the NGC 2232 and Cr 140 open clusters. These X-ray data will be combined with ground-based photometry and spectroscopy in order to identify G, K, and early-M type cluster members. At present, no members later than approximately F5 are currently known for either cluster. With ages of approximately 25 Myr and at a distance of just 320 - 360 pc, the combined late-type membership of the NGC 2232 and Cr 140 clusters will yield an almost unique sample of solar-type stars in the post-T Tauri/pre-main sequence phase of evolution. These stars will be used to assess the level and dispersion in coronal activity levels, as part of a probe of the importance of magnetic braking and the level of magnetic dynamo activity, for solar-type stars just before they reach the ZAMS. Over the past year we have successfully acquired all of the ground-based data necessary to support the analysis of the archival ROSAT X-ray data in the regions around both of these clusters. By the end of 2001 we expect to have completed the reduction and analysis of the ground-based photometry and spectroscopy and will begin the integration of these data with the ROSAT X-ray data. A certain amount of pressure to complete the work on NGC 2232 is coming from the SIRTF project, as this cluster may be a key component to a circumstellar disk evolution GTO program. We are only too happy to try to help and have worked to speed the analysis as much as possible. The primary activity to be undertaken in the next few months is the integration of the groundbased photometry and spectroscopy with the archival ROSAT X-ray data and then writing the paper summarizing our results. The most time consuming portion of this next phase is, of course, seeing the paper through publication in a peer-reviewed journal. Therefore, we have requested a no-cost extension to the grant to allow us to bring this project to a conclusion.

Patten, Brian M.↗