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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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99 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

The Effect of the Weight Scheme on DFT Vibrational Frequencies

All-electron B3LYP harmonic frequencies of Ge2H5 and Ge2H6 are computed for several choices of grid and using both the Becke and the Stratmann, Scuseria, and Frisch atomic partition functions (weight scheme). For large grids, the results are independent of the weighting scheme. The lowest frequency mode is much more stable with respect to the number of grid points when the Stratmann, Scuseria, and Frisch weights are used.

Bauschlicher, Charles↗
NASA NTRS2005

Fuzzy Logic Particle Tracking

A new all-electronic Particle Image Velocimetry technique that can efficiently map high speed gas flows has been developed in-house at the NASA Lewis Research Center. Particle Image Velocimetry is an optical technique for measuring the instantaneous two component velocity field across a planar region of a seeded flow field. A pulsed laser light sheet is used to illuminate the seed particles entrained in the flow field at two instances in time. One or more charged coupled device (CCD) cameras can be used to record the instantaneous positions of particles. Using the time between light sheet pulses and determining either the individual particle displacements or the average displacement of particles over a small subregion of the recorded image enables the calculation of the fluid velocity. Fuzzy logic minimizes the required operator intervention in identifying particles and computing velocity. Using two cameras that have the same view of the illumination plane yields two single exposure image frames. Two competing techniques that yield unambiguous velocity vector direction information have been widely used for reducing the single-exposure, multiple image frame data: (1) cross-correlation and (2) particle tracking. Correlation techniques yield averaged velocity estimates over subregions of the flow, whereas particle tracking techniques give individual particle velocity estimates. For the correlation technique, the correlation peak corresponding to the average displacement of particles across the subregion must be identified. Noise on the images and particle dropout result in misidentification of the true correlation peak. The subsequent velocity vector maps contain spurious vectors where the displacement peaks have been improperly identified. Typically these spurious vectors are replaced by a weighted average of the neighboring vectors, thereby decreasing the independence of the measurements. In this work, fuzzy logic techniques are used to determine the true correlation displacement peak even when it is not the maximum peak, hence maximizing the information recovery from the correlation operation, maintaining the number of independent measurements, and minimizing the number of spurious velocity vectors. Correlation peaks are correctly identified in both high and low seed density cases. The correlation velocity vector map can then be used as a guide for the particle-tracking operation. Again fuzzy logic techniques are used, this time to identify the correct particle image pairings between exposures to determine particle displacements, and thus the velocity. Combining these two techniques makes use of the higher spatial resolution available from the particle tracking. Particle tracking alone may not be possible in the high seed density images typically required for achieving good results from the correlation technique. This two-staged velocimetric technique can measure particle velocities with high spatial resolution over a broad range of seeding densities.

Source record↗
NASA NTRS2003

Packaging Considerations for Integrated RF Microphotonic Receiver at Ka-Band

The NASA Computing, Information and Communications Technology (CICT) Program is supporting the development of an RF microphotonic Ka-band receiver. The receiver consists of a lithium niobate micro-disk that enables the incoming RF signal (up to Ka-band) to be coupled to the optical signal (approx. 200 THz). The modulated optical signal is detected by the high-speed photonic signal processing electronics. When compared with an all-electronic approach, the microphotonic receiver technology offers 1 Ox smaller volume, smaller weight, and smaller power consumption, greater sensitivity, and optical isolation for applications in extreme environments. It could potentially be implemented to support planetary surface-to-surface and surface-to-relay communications, as well as high-data-rate inter-satellite links. We are currently studying a number of fabrication and integration issues that could result as this technology is advanced for potential insertion into a NASA mission. The results of our preliminary effort to integrate the RF microphotonic receiver components (e.g., the lithium niobate micro-disk, the optical elements, and the Ka-band patch antenna) on an etched silicon wafer will be presented, In addition, the concomitant integration and packaging issues, and the potential NASA applications will be discussed.

Nguyen, Hung↗
NASA NTRS2010

Subframe Burst Gating for Raman Spectroscopy in Combustion

We describe an architecture for spontaneous Raman scattering utilizing a frame-transfer CCD sensor operating in a subframe burst-gating mode to realize time-resolved combustion diagnostics. The technique permits all-electronic optical gating with microsecond shutter speeds 5 J.Ls) without compromising optical throughput or image fidelity. When used in conjunction with a pair of orthogonally polarized excitation lasers, the technique measures single-shot vibrational Raman scattering that is minimally contaminated by problematic optical background noise.

Kojima, Jun↗
NASA NTRS2003

Heats of Segregation of BCC Metals Using Ab Initio and Quantum Approximate Methods

Many multicomponent alloys exhibit surface segregation, in which the composition at or near a surface may be substantially different from that of the bulk. A number of phenomenological explanations for this tendency have been suggested, involving, among other things, differences among the components' surface energies, molar volumes, and heats of solution. From a theoretical standpoint, the complexity of the problem has precluded a simple, unified explanation, thus preventing the development of computational tools that would enable the identification of the driving mechanisms for segregation. In that context, we investigate the problem of surface segregation in a variety of bcc metal alloys by computing dilute-limit heats of segregation using both the quantum-approximate energy method of Bozzolo, Ferrante and Smith (BFS), and all-electron density functional theory. In addition, the composition dependence of the heats of segregation is investigated using a BFS-based Monte Carlo procedure, and, for selected cases of interest, density functional calculations. Results are discussed in the context of a simple picture that describes segregation behavior as the result of a competition between size mismatch and alloying effects

Good, Brian↗
NASA NTRS2012

Interference-free optical detection for Raman spectroscopy

An architecture for spontaneous Raman scattering (SRS) that utilizes a frame-transfer charge-coupled device (CCD) sensor operating in a subframe burst gating mode to realize time-resolved combustion diagnostics is disclosed. The technique permits all-electronic optical gating with microsecond shutter speeds (<5 .mu.s), without compromising optical throughput or image fidelity. When used in conjunction with a pair of orthogonally-polarized excitation lasers, the technique measures time-resolved vibrational Raman scattering that is minimally contaminated by problematic optical background noise.

Nguyen, Quang-Viet↗
NASA NTRS2022

The reliability of the small-core Lanthanide effective core potentials

The reliability of the small-core Lanthanide effective core potentials (ECP) is tested using MF and MF(3), for M=Eu, Gd, Tb, and Yb and the atomic excitation energies for Pr, Nd, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Yb. In some case the ECP and all-electron (AE) results are in good agreement, while in others there are significant difference. The difference are much larger when the segmented basis set is used in conjunction with the ECP than when the atomic natural orbital (ANO) basis set is used. The study of the atoms suggests that problems for lanthanide containing molecules are associated with poor atomic excitation energies in the ECP treatment and even using the ANO basis set does not completely solve the problem. We note that the problem appears to be more severe for density functional approaches than for traditional correlation methods. We suggest that additional studies and new effective core potentials may be required for the Lanthanide atoms.

effective core potentials, atomic excitation, atom↗
NASA NTRS2023

Direct Measurement of the Spectral Structure of Cosmic-Ray Electrons+Positrons in the Tev Region With Calet on the International Space Station

Detailed measurements of the spectral structure of cosmic-ray electrons and positrons from 10.6 GeV to 7.5 TeV are presented from over 7 years of observations with the CALorimetric Electron Telescope (CALET) on the International Space Station. The instrument, consisting of a charge detector, an imaging calorimeter, and a total absorption calorimeter with a total depth of 30 radiation lengths at normal incidence and a fine shower imaging capability, is optimized to measure the all-electron spectrum well into the TeV region. Because of the excellent energy resolution (a few percent above 10 GeV) and the outstanding e/p separation (10 5 ), CALET provides optimal performance for a detailed search of structures in the energy spectrum. The analysis uses data up to the end of 2022, and the statistics of observed electron candidates has increased more than 3 times since the last publication in 2018. By adopting an updated boosted decision tree analysis, a sufficient proton rejection power up to 7.5 TeV is achieved, with a residual proton contamination less than 10%. The observed energy spectrum becomes gradually harder in the lower energy region from around 30 GeV, consistently with AMS-02, but from 300 to 600 GeV it is considerably softer than the spectra measured by DAMPE and Fermi-LAT. At high energies, the spectrum presents a sharp break around 1 TeV, with a spectral index change from −3.15 to −3.91, and a broken power law fitting the data in the energy range from 30 GeV to 4.8 TeV better than a single power law with 6.9 sigma significance, which is compatible with the DAMPE results. The break is consistent with the expected effects of radiation loss during the propagation from distant sources (except the highest energy bin). We have fitted the spectrum with a model consistent with the positron flux measured by AMS-02 below 1 TeV and interpreted the electron+positron spectrum with possible contributions from pulsars and nearby sources. Above 4.8 TeV, a possible contribution from known nearby supernova remnants, including Vela, is addressed by an event-by-event analysis providing a higher proton-rejection power than a purely statistical analysis.

O. Adriani↗
DOE OSTI2022

DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization

In this work, we present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ 100,000 electrons) on both many-core CPU and hybrid CPU-GPU computing architectures. This work involves improvements in the real-space formulation—via an improved treatment of the electrostatic interactions that substantially enhances the computational efficiency—as well high-performance computing aspects, including the GPU acceleration of all the key compute kernels in DFT-FE. We demonstrate the accuracy by comparing the ground-state energies, ionic forces and cell stresses on a wide-range of benchmark systems against those obtained from widely used DFT codes. Further, we demonstrate the numerical efficiency of our implementation, which yields ~ 20× CPU-GPU speed-up by using GPU acceleration on hybrid CPU-GPU nodes. Notably, owing to the parallel-scaling of the GPU implementation, we obtain wall-times of 80–140 seconds for full ground-state calculations, with stringent accuracy, on benchmark systems containing ~ 6, 000 – 15,000 electrons.

pseudopotential↗