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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS1977

On the existence of finite amplitude, transverse Alfven waves in the interplanetary magnetic field

Interplanetary magnetic field data from the Mariner 10 spacecraft were examined for evidence of small and finite amplitude transverse Alfven waves, general finite amplitude Alfven waves, and magnetosonic waves. No evidence for transverse Alfven waves was found. Instead, the field fluctuations were found to be dominated by the general finite amplitude Alfven wave. Such wave modes correspond to non-plane-wave solutions of the nonlinear magnetohydrodynamic equations.

Sari, J. W.↗
NASA NTRS1984

Adaptive spherical lens

This paper reports the creation of a tandem liquid crystal cell arrangement capable of simulating the performance of a spherical lens. Electrical modulation of the index of refraction creates focusing behavior. The modulation is induced by a set of electrodes whose individual voltages are arranged to provide a cylindrical exit wave front for a uniform plane-wave input. Two such cells with orthogonal electrodes arranged in cascade create spherical lens performance. Experimental evidence using a lens with a relatively small number of electrodes is presented. Applications for such structures, once improved, would include real-time focus adjustment for optical disk readers and hand-held photographic equipment as well as aberration compensation for long path-length optical systems.

Kowel, S. T.↗
NASA NTRS1988

Equilibrium shape and location of a liquid drop acoustically positioned in a resonant rectangular chamber

The effect of a standing wave field in a rectangular chamber on the shape and location of an acoustically positioned drop or bubble is calculated. The sample deformation and equilibrium position are obtained from an analysis of the spherical harmonic projections of the total surface stress tensor. The method of calculation relies on the assumed condition that the sample is only slightly distorted from a spherical form. The equilibrium location of a levitated drop is combined with a formula introduced by Hasegawa (1979) to calcualte the ka dependence of the radiation force function. The present theory is valid for large as well as small ka values. Calculations in the small ka limit agree with previous theories and experimental results. Examples are presented for nonplane-wave modes as well as plane-wave rectangular modes.

Jackson, H. W.↗
NASA NTRS1995

Active Control of Fan-Generated Tone Noise

This paper reports on an experiment to control the noise radiated from the inlet of a ducted fan using a time domain active adaptive system. The control ,sound source consists of loudspeakers arranged in a ring around the fan duct. The error sensor location is in the fan duct. The purpose of this experiment is to demonstrate that the in-duct error sensor reduces the mode spillover in the far field, thereby increasing the efficiency of the control system. The control system is found to reduce the blade passage frequency tone significantly in the acoustic far field when the mode orders of the noise source and of the control source are the same, when the dominant wave in the duct is a plane wave. The presence of higher order modes in the duct reduces the noise reduction efficiency, particularly near the mode cut-on where the standing wave component is strong, but the control system converges stably. The control system is stable and converges when the first circumferential mode is generated in the duct. The control system is found to reduce the fan noise in the far field on an arc around the fan inlet by as much as 20 dB with none of the sound amplification associated with mode spillover.

Gerhold, Carl H.↗
NASA NTRS2013

Direct Simulation of Extinction in a Slab of Spherical Particles

The exact multiple sphere superposition method is used to calculate the coherent and incoherent contributions to the ensemble-averaged electric field amplitude and Poynting vector in systems of randomly positioned nonabsorbing spherical particles. The target systems consist of cylindrical volumes, with radius several times larger than length, containing spheres with positional configurations generated by a Monte Carlo sampling method. Spatially dependent values for coherent electric field amplitude, coherent energy flux, and diffuse energy flux, are calculated by averaging of exact local field and flux values over multiple configurations and over spatially independent directions for fixed target geometry, sphere properties, and sphere volume fraction. Our results reveal exponential attenuation of the coherent field and the coherent energy flux inside the particulate layer and thereby further corroborate the general methodology of the microphysical radiative transfer theory. An effective medium model based on plane wave transmission and reflection by a plane layer is used to model the dependence of the coherent electric field on particle packing density. The effective attenuation coefficient of the random medium, computed from the direct simulations, is found to agree closely with effective medium theories and with measurements. In addition, the simulation results reveal the presence of a counter-propagating component to the coherent field, which arises due to the internal reflection of the main coherent field component by the target boundary. The characteristics of the diffuse flux are compared to, and found to be consistent with, a model based on the diffusion approximation of the radiative transfer theory.

spheres↗
NASA NTRS1976

A comparative study of three techniques for using the spectral matrix in wave analysis

Three techniques - power spectral analysis, coherency analysis, and wave analysis - for studying ULF waves in the magnetosphere are described. These techniques, while mathematically dissimilar, are all based on the assumption that, at any single frequency, a single plane wave, propagating along the normal to the plane, is present. Wave polarization parameters provided by these techniques are important in the development of models of wave generation. A comparative study of the three techniques was carried out using simulated data involving known wave and noise properties and real ULF event data from ATS 1 and 6.

Arthur, C. W.↗
NASA NTRS1988

Electromagnetic wave scattering from some vegetation samples

For an incident plane wave, the field inside a thin scatterer (disk and needle) is estimated by the generalized Rayleigh-Gans (GRG) approximation. This leads to a scattering amplitude tensor equal to that obtained via the Rayleigh approximation (dipole term) with a modifying function. For a finite-length cylinder the inner field is estimated by the corresponding field for the same cylinder of infinite lenght. The effects of different approaches in estimating the field inside the scatterer on the backscattering cross section are illustrated numerically for a circular disk, a needle, and a finite-length cylinder as a function of the wave number and the incidence angle. Finally, the modeling predictions are compared with measurements.

Karam, Mostafa A.↗
NASA NTRS1977

Electromagnetic scattering and absorption by thin walled dielectric cylinders with application to ice crystals

Important in the atmospheric heat balance are the reflection, transmission, and absorption of visible and infrared radiation by clouds and polluted atmospheres. Integral equations are derived to evaluate the scattering and absorption of electromagnetic radiation from thin cylindrical dielectric shells of arbitrary cross section when irradiated by a plane wave of any polarization incident in a plane perpendicular to the generators. Application of the method to infinitely long hexagonal cylinders has yielded numerical scattering and absorption data which simulate columnar sheath ice crystals. It is found that the numerical procedures are economical for cylinders having perimeters less than approximately fifteen free-space wavelengths.

Senior, T. B. A.↗
NASA NTRS1982

Estimation of wave vector characteristics

A brief summary is presented of the techniques used to receive, transmit, and display frequency-time information. The mathematical basis for extracting wave vector information from the three electric and three magnetic wave fields is stated for the simple plane wave, single-source case. For the more realistic multiple-wave, multiple source case, basic correlation schemes and model-fitting techniques are described. Examples of results are given from various satellites for which two or more wave components could be treated. Finally, expectations for the upcoming OPEN mission are presented.

Shawhan, S. D.↗
NASA NTRS2009

Impedance Eduction in Ducts with Higher-Order Modes and Flow

An impedance eduction technique, previously validated for ducts with plane waves at the source and duct termination planes, has been extended to support higher-order modes at these locations. Inputs for this method are the acoustic pressures along the source and duct termination planes, and along a microphone array located in a wall either adjacent or opposite to the test liner. A second impedance eduction technique is then presented that eliminates the need for the microphone array. The integrity of both methods is tested using three sound sources, six Mach numbers, and six selected frequencies. Results are presented for both a hardwall and a test liner (with known impedance) consisting of a perforated plate bonded to a honeycomb core. The primary conclusion of the study is that the second method performs well in the presence of higher-order modes and flow. However, the first method performs poorly when most of the microphones are located near acoustic pressure nulls. The negative effects of the acoustic pressure nulls can be mitigated by a judicious choice of the mode structure in the sound source. The paper closes by using the first impedance eduction method to design a rectangular array of 32 microphones for accurate impedance eduction in the NASA LaRC Curved Duct Test Rig in the presence of expected measurement uncertainties, higher order modes, and mean flow.

Watson, Willie R.↗
NASA NTRS2007

The Effect of Acoustic Disturbances on the Operation of the Space Shuttle Main Engine Fuel Flowmeter

The Space Shuttle Main Engine (SSME) uses a turbine fuel flowmeter (FFM) in its Low Pressure Fuel Duct (LPFD) to measure liquid hydrogen flowrates during engine operation. The flowmeter is required to provide accurate and robust measurements of flow rates ranging from 10000 to 18000 GPM in an environment contaminated by duct vibration and duct internal acoustic disturbances. Errors exceeding 0.5% can have a significant impact on engine operation and mission completion. The accuracy of each sensor is monitored during hot-fire engine tests on the ground. Flow meters which do not meet requirements are not flown. Among other parameters, the device is screened for a specific behavior in which a small shift in the flow rate reading is registered during a period in which the actual fuel flow as measured by a facility meter does not change. Such behavior has been observed over the years for specific builds of the FFM and must be avoided or limited in magnitude in flight. Various analyses of the recorded data have been made prior to this report in an effort to understand the cause of the phenomenon; however, no conclusive cause for the shift in the instrument behavior has been found. The present report proposes an explanation of the phenomenon based on interactions between acoustic pressure disturbances in the duct and the wakes produced by the FFM flow straightener. Physical insight into the effects of acoustic plane wave disturbances was obtained using a simple analytical model. Based on that model, a series of three-dimensional unsteady viscous flow computational fluid dynamics (CFD) simulations were performed using the MSFC PHANTOM turbomachinery code. The code was customized to allow the FFM rotor speed to change at every time step according to the instantaneous fluid forces on the rotor, that, in turn, are affected by acoustic plane pressure waves propagating through the device. The results of the simulations show the variation in the rotation rate of the flowmeter due to the interaction of the flow straightener wakes and the upstream propagating acoustic waves. A detailed analysis of the acoustic disturbance effects is presented along with an assessment of the impact on measurement accuracy.

Marcu, Bogdan↗
NASA NTRS2011

Normal Incidence for Graded Index Surfaces

A plane wave is incident normally from vacuum (eta(sub 0) = 1) onto a smooth surface. The substrate has three layers; the top most layer has thickness d(sub 1) and permittivity epsilon(sub 1). The corresponding numbers for the next layer are d(sub 2); epsilon(sub 2), while the third layer which is semi-in nite has index eta(sub 3). The Hallikainen model [1] is used to relate volumetric soil moisture to the permittivity. Here, we consider the relation for the real part of the permittivity for a typical loam soil: acute epsilon(mv) = 2.8571 + 3.9678 x mv + 118:85 x mv(sup 2).

plane wave↗
DOE OSTI2021

Ethylene oxidation on unpromoted silver catalysts: Reaction pathway and selectivity analysis using DFT calculations

Chemical conversions in catalytic partial oxidation processes of light hydrocarbons are responsible for the production of numerous industrial chemicals, plastics, and intermediates. These processes are relatively expensive to perform, and are typically operated at high thermodynamic inefficiency, so the development of novel, highly efficient catalysts would prove to be very cost effective. Herein, our study focused on surface catalytic mechanisms of the ethylene oxide (EO) formation process. Periodic plane-wave Density Functional Theory (DFT) methods were used to analyze related reaction mechanisms on the Ag(111) surface facet with low coverage. Energetic changes of related species and pathways were calculated. Key surface species are identified to suggest the factors for the observed selectivity during EO formation. Our results are consistent with previous kinetic modeling efforts in the literature which did not employ DFT analysis. Lastly, our study demonstrates how fundamental theoretical investigations and multi-scale modeling techniques are currently impacting the advancement of rational catalyst design and microkinetic modeling techniques in the light hydrocarbon processing industry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Analysis of diagonal G and subspace W approximations within fully self-consistent GW calculations for bulk semiconducting systems

Fully self-consistent GW (sc-GW) methods are now available to evaluate quasiparticle and spectral properties of various molecular and bulk systems. However, such techniques based on the full matrix of G and W are computationally demanding. Additionally, the routinely used single-shot GW approximation (G 0 W 0 ) has an undesirable dependency on the choice of initial exchange-correlation functional. In the literature, many so-called self-consistent GW methods are based on diagonal approximation of G and low-ranking approximation of W. It is thus worth checking how good such approximations are in comparison with the full matrix method. In this work, we consider AlAs, AlP, GaP, and ZnS as the prototype systems to perform sc-GW calculations by expressing the full G matrix using a plane-wave basis set. We compared our sc-GW results with the diagonal G and subspace W approximated sc-GW results (sc-GW-diagG and sc-GW-subW methods). In the sc-GW-diagG method, interacting G is expanded in the eigenvectors of noninteracting G such that only diagonal elements are retained, whereas the number of eigenmodes is truncated in sc-GW-subW calculations. A systematic analysis of the results obtained from the above techniques is presented. The differences in the quasiparticle band gap between the approximated and the full matrix sc-GW approaches are mostly less than 1.7%, which validates such widely adopted approximations, and also shows how such low-ranking approximation can be used to include higher-order terms such as the vertex correction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Ab Initio Structures and Energetics of Hydrated Flat and Terrace-Step Surfaces of Forsterite (Mg 2 SiO 4 )

Forsterite (Mg 2 SiO 4 ), a model divalent metal silicate mineral, has been extensively studied in the context of mineral carbonation. Although dissolution is a key step in this process, the mechanisms by which forsterite dissolves under high CO 2 conditions remain poorly understood. Atomistic simulations could aid in exploring these mechanisms, but it is essential first to understand the structures and energetics of the relevant forsterite surfaces. We present an ab initio study of the structure and surface energy at 0 K of the flat $(010), (110), (001), (111), (021), (101)$ and $(120)$ faces of forsterite using the density functional PBE Hamiltonian and a plane-wave basis set. Dry surfaces became stabilized upon hydration through the formation of bonds between surface Mg and O from water, as well as by the formation of hydrogen bonds. According to surface energy values, the stability order of the hydrated forsterite faces was found to be $(120) < (101) < (021) < (111) < (001) < (110) < (010)$. We also investigated the energetics of the terrace-step $(0\bar{41})$ surface as a model site for forsterite dissolution. Among all the facets, the $(0\bar{41})$ surface is the least stable termination in water. Hydration of Mg atoms on the $(0\bar{41})$ surface increases their susceptibility to dissolution. The presence of a step and its hydration destabilizes the terraces, making step retreat more likely than a dissolution front advancing along the [010] direction. This research will support future simulations to investigate forsterite dissolution in water under CO 2 -rich conditions.

PBE Hamiltonian↗
DOE OSTI2020

Electron transfer calculations between edge sharing octahedra in hematite, goethite, and annite

A key reaction underlying the charge transport in iron containing oxides, clays, micas is the Fe$^{2+}$-Fe$^{3+}$ exchange reaction between edge-sharing iron octahedra. These reactions facilitate conduction in these minerals by the thermally-activated hopping of small polarons across the lattice. Depending on the mineral and local charge state the small polaron can either encase an electron or hole. The probability for conduction of small polarons depends strongly on the height and adiabicity of the reaction barrier, with larger and more diabatic barriers yielding slow conduction associated with either weak coupling or a large prerequisite rearrangement of the lattice during charge transport. To model these reactions, a first principle electron transfer (ET) method was developed to model the small polaron hopping between the edge-sharing octahedra sites in hematite ($e^{-}$ polaron), goethite ($e^{-}$ polaron), and annite ($h^{+}$ polaron) bulk structures. The ET method is based on electronic structure methods (i.e., plane-wave Density Functional Theory) capable of performing calculations with periodic cells and large size systems efficiently while at the same time being accurate enough to be used in the estimation of the electron-transfer coupling matrix element, $V_{AB}$, and the electron transfer transmission factor, $\kappa_{el}$. Additionally, the calculations confirmed the existence of small polarons in all three minerals, and the reactions were predicted to be strongly adiabatic. It was found that transfer of a hole in the octahedral layer of annite had an adiabatic barrier of $0.311$ eV, and the transfer of an extra electron in hematite and goethite had adiabatic barriers of $0.242$ eV and $0.232$ eV respectively. The electronic coupling parameters,$V_{AB}$, were found to be $0.188$ eV, $0.196$ eV, and $0.102$ eV respectively for hematite, goethite, and annite. While similar bonding topologies pertain, the underlying basis for the differences is the subtle differences in local structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

GPAW: An open Python package for electronic structure calculations

We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for the implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE), providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe–Salpeter Equation, variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn–Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support for graphics processing unit (GPU) acceleration has been achieved with minor modifications to the GPAW code thanks to the CuPy library. We end the review with an outlook, describing some future plans for GPAW.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗