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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

An interactive graphics program for manipulation and display of panel method geometry

Modern aerodynamic panel methods that handle large, complex geometries have made evident the need to interactively manipulate, modify, and view such configurations. With this purpose in mind, the GEOM program was developed. It is a menu driven, interactive program that uses the Tektronix PLOT 10 graphics software to display geometry configurations which are characterized by an abutting set of networks. These networks are composed of quadrilateral panels which are described by the coordinates of their corners. GEOM is divided into fourteen executive controlled functions. These functions are used to build configurations, scale and rotate networks, transpose networks defining M and N lines, graphically display selected networks, join and split networks, create wake networks, produce symmetric images of networks, repanel and rename networks, display configuration cross sections, and output network geometry in two formats. A data base management system is used to facilitate data transfers in this program. A sample session illustrating various capabilities of the code is included as a guide to program operation.

Hall, J. F.↗
DOE OSTI2025

Exploring the nexus of many-body theories through neural network techniques: the tangent model

Abstract In this paper, we present a physically informed neural network (NN) representation of the effective interactions associated with coupled-cluster downfolding models to describe chemical systems and processes. The NN representation not only allows us to evaluate the effective interactions efficiently for various geometrical configurations of chemical systems corresponding to various levels of complexity of the underlying wave functions, but also reveals that the bare and effective interactions are related by a tangent function of some latent variables. We refer to this characterization of the effective interaction as a tangent model. We discuss the connection between this tangent model for the effective interaction with the previously developed theoretical analysis that examines the difference between the bare and effective Hamiltonians in the corresponding active spaces.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1991

Uranus

The present publication discusses Uranus and its interior, atmosphere, rings, satellites, and magnetosphere. Attention is given to photochemistry and vertical mixing, spectroscopy and chemistry of the Uranian atmosphere, the thermal structure and energy balance of Uranian atmospheric dynamics and circulations, and clouds and aerosols in the Uranian atmosphere. Topics considered include particle properties and processes in Uranus' rings, the origin and properties of the Uranian satellites, the geology and cratering of the Uranian satellites, and the planet's magnetic field and magnetospheric configuration. Also addressed are wave-particle interactions in the Uranian magnetosphere, the magnetic field and magnetospheric configuration of Uranus, the plasma environment of Uranus, and Uranus as a radio source.

Bergstralh, Jay T.↗
DOE OSTI2022

Photocrosslinking Probes Proximity of Thymine Modifiers Tethering Excitonically Coupled Dye Aggregates to DNA Holliday Junction

A DNA Holliday junction (HJ) has been used as a versatile scaffold to create a variety of covalently templated molecular dye aggregates exhibiting strong excitonic coupling. In these dye-DNA constructs, one way to attach dyes to DNA is to tether them via single long linkers to thymine modifiers incorporated in the core of the HJ. Here, using photoinduced [2 + 2] cycloaddition (photocrosslinking) between thymines, we investigated the relative positions of squaraine-labeled thymine modifiers in the core of the HJ, and whether the proximity of thymine modifiers correlated with the excitonic coupling strength in squaraine dimers. Photocrosslinking between squaraine-labeled thymine modifiers was carried out in two distinct types of configurations: adjacent dimer and transverse dimer. The outcomes of the reactions in terms of relative photocrosslinking yields were evaluated by denaturing polyacrylamide electrophoresis. We found that for photocrosslinking to occur at a high yield, a synergetic combination of three parameters was necessary: adjacent dimer configuration, strong attractive dye–dye interactions that led to excitonic coupling, and an A-T neighboring base pair. The insight into the proximity of dye-labeled thymines in adjacent and transverse configurations correlated with the strength of excitonic coupling in the corresponding dimers. To demonstrate a utility of photocrosslinking, we created a squaraine tetramer templated by a doubly crosslinked HJ with increased thermal stability. These findings provide guidance for the design of HJ-templated dye aggregates exhibiting strong excitonic coupling for exciton-based applications such as organic optoelectronics and quantum computing.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1984

Defect interactions in GaAs single crystals

The two-sublattice structural configuration of GaAs and deviations from stoichiometry render the generation and interaction of electrically active point defects (and point defect complexes) critically important for device applications and very complex. Of the defect-induced energy levels, those lying deep into the energy band are very effective lifetime ""killers". The level 0.82 eV below the condition band, commonly referred to as EL2, is a major deep level, particularly in melt-grown GaAs. This level is associated with an antisite defect complex (AsGa - VAS). Possible mechanisms of its formation and its annihilation were further developed.

Gatos, H. C.↗
NASA NTRS1999

Combustion of Interacting Droplet Arrays in a Microgravity Environment

Investigations into droplet interactions date back to Rex et al. Recently, Annamalai and Ryan and Annamalai published extensive reviews of droplet array and cloud combustion studies. The authors studied the change in the burning rate constant, k, (relative to that of the single droplet) that results from interactions. Under certain conditions, there exists a separation distance where the droplet lifetime reaches a minimum, or average burning rate constant is a maximum . Additionally, since inter-droplet separation distance, L, increases relative to the droplet size, D, as the burning proceeds, the burning rate is not constant throughout the burn, but changes continuously with time. Only Law and co-workers and Mikami et al. studied interactions under conditions where buoyant forces were negligible. Comparing their results with existing theory, Law and co-workers found that theory over predicted the persistency and intensity of droplet interactions. The droplet interactions also depended on the initial array configuration as well as the instantaneous array configuration. They also concluded that droplet heating was retarded due to interactions and that the burning process did not follow the "D-squared" law. Mikami et al. studied the combustion of a two-droplet array of heptane burning in air at one atm pressure in microgravity. They showed that the instantaneous burning rate constant increases throughout the droplet lifetime, even for a single droplet. Also, the burn time of the array reached a minimum at a critical inter-droplet spacing. In this article, we examine droplet interactions in normal and microgravity environments. The microgravity experiments were in the NASA GRC 2.2 and 5.2 second drop towers, and the JAMIC (Japan Microgravity Center) 10 second drop tower. Special emphasis is directed to combustion under conditions that yield finite extinction diameters, and to determine how droplet interactions affect the extinction process.

Dietrich, D. L.↗
NASA NTRS1993

A parametric study of bleed in shock boundary layer interactions

A numerical investigation was conducted to study the effect of bleed configuration on oblique-shock wave/turbulent boundary-layer interactions. Bleed is applied through a normal slot across the shock impingement location. The numerical solution to the compressible Navier-Stokes equations is obtained for the turbulent flow throughout the interaction zone and inside the bleed slot for bleed mass flow rates up to 57 percent of the boundary layer mass flow upstream of the interaction. The results indicate that the bleed slot performance improves as the slot width decreases and the length to width ratio increases. This is reflected as an increase in the bleed discharge coefficient and total pressure, and a reduction in the boundary layer momentum and displacement thickness downstream.

Hamed, A.↗
DOE OSTI2021

Controlling Interactions between Quantum Emitters Using Atom Arrays

We investigate the potential for two-dimensional atom arrays to modify the radiation and interaction of individual quantum emitters. Specifically, we demonstrate that control over the emission linewidths, resonant frequency shifts, and local driving field enhancement in impurity atoms is possible due to strong dipole-dipole interactions within ordered, subwavelength atom array configurations. We demonstrate that these effects can be used to dramatically enhance coherent dipole-dipole interactions between distant impurity atoms within an atom array. Possible experimental realizations and potential applications are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Role of Capping Agents in the Synthesis of Salicylate-Capped Zinc Oxide Nanoparticles

Capping agents are often used for controlling the size, aggregation, and properties of nanoparticles. To guide the design of improved nanomaterials for targeted performance, one can use mechanistic insights into the interactions between capping agents and nanoparticles. Here, we employ density functional theory (DFT), reactive force-field molecular dynamics (ReaxFF MD) simulations, and optical spectroscopy to study the interactions between salicylate, as a model capping agent, and zinc oxide (ZnO) nanoparticles. In this work, we find that salicylate strongly interacts with the nanoparticle via the formation of O–Zn bonds in a distorted six-membered coordination ring structure. We describe the mechanisms of capping of ZnO nanoparticles by salicylate via three different binding modes. Simulations indicate that salicylate undergoes dissociative adsorption at the highly active surface Zn sites via a hydrogen-transfer process, thereby forming a tridentate configuration. The water-mediated interaction also facilitates the dissociative adsorption, leading to two salicylate O atoms coordinating with a surface Zn atom, while the other salicylate O atom bonds with another surface Zn atom. For molecular adsorption, binding free energies indicate that salicylate binds more strongly to ZnO, often in a bidentate configuration, than water does. The formation of the salicylate–ZnO complex is substantiated by UV–visible and Fourier transform infrared spectra. We find that the C=O stretching mode of salicylate becomes softened when it interacts with the nanoparticle, suggesting chemisorption of salicylate on ZnO. Although DFT predicts strong interaction between salicylate and ZnO, ReaxFF MD simulation indicates the moderate interaction between these two components in aqueous solution. Water molecules in close contact with the nanoparticle surface undergo dissociation, thus resulting in a surface hydroxyl, a reactive oxygen species that may influence the nanoparticle’s catalytic properties. Overall, the atomic-level information provided here can guide the selection process of salicylate as an appropriate agent for ZnO nanoparticle synthesis when strong interactions of particles with capping agents are required.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

The average configuration of the induced Venus magnetotail

The interaction of the solar-wind flow with Venus is discussed as well as the morphology of magnetic-field-line draping in the Venus magnetotail. Emphasis is placed on the importance of the interplanetary magnetic field X-component in controlling the configuration of field draping in this induced magnetotail. The average magnetic configuration of this magnetotail is studied. A connection is made between the derived consistent plasma flow speed and density and the observational energy/charge range and sensitivity of the Pioneer Venus Orbiter plasma analyzer.

Mccomas, D. J.↗
DOE OSTI2021

Local Two- and Three-Nucleon Chiral Interactions

We report that understanding the structure and reactions of nuclei from first principles has been a long-standing goal of nuclear physics. In this respect, few- and many-body systems provide a unique laboratory for studying nuclear interactions. In the past couple of decades, the modeling of nuclear interactions has progressed significantly owing, in particular, to the development of chiral effective field theory (χEFT), a low-energy effective representation of quantum chromodynamics (QCD). Within χEFT, many studies have dealt with the construction of both two- and three-nucleon interactions. The aim of the present article is to provide a concise account of chiral interaction models that are local in configuration space, and to report on a selection of recent results for nuclear systems obtained with these interactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1993

Stretch-induced quenching in flame-vortex interactions

The flame-vortex interaction problem is a natural configuration in which several issues relevant to turbulent combustion can be addressed: effect of strain-rate and curvature, effect of the Lewis number, effect of heat losses, effect of complex chemistry, and flame-generated turbulence. In such an approach, the interaction of an isolated vortex with a laminar premixed flame is viewed as a unit process of a turbulent premixed flame in which the reaction zone keeps a laminar like structure locally; this is precisely the case of the wrinkled flame or flamelet regime in turbulent combustion. The present work complements previous studies and involves the study of the interaction of a vortex pair and a laminar premixed flame in a planar two-dimensional geometry, together with numerical simulations. This geometry is quite unique since most studies have considered axisymmetric vortex rings. Such a geometry offers several advantages over previous studies.

Samaniego, J.-M.↗
NASA NTRS1975

Installation and airspeed effects on jet shock-associated noise

Experimental acoustic data are presented to illustrate, at model scale, the effect of varying the nozzle-wing installation on shock-associated noise, statically and with airspeed. The variation in installations included nozzle only, nozzle under-the-wing (with and without flaps deflected), and nozzle over-the-wing (unattached flow). The nozzles used were a conical and a 6-tube mixer nozzle with a cold-flow nozzle pressure ratio of 2.1. A 33-cm diameter free jet was used to simulate airspeed. With the nozzle only, shock wave noise dominated the spectra in the forward quadrant, while jet mixing noise dominated in the rearward quadrant. Similar trends were observed when a wing (flaps retracted) was included. Shock noise was attenuated with an over-the-wing configuration and increased with an under-the-wing configuration (due to reflection from the wing surface). With increasing flap deflection (under-the-wing configuration), the jet-flap interaction noise exceeded the shock noise and became dominant in both quadrants. The free jet results showed that airspeed had no effect on shock noise. The free jet noise data were corrected for convective amplification to approximate flight and comparisons between the various configurations are made.

Vonglahn, U.↗
DOE OSTI2020

Electrically tuned hyperfine spectrum in neutral Tb( II )(Cp iPr5 ) 2 single-molecule magnet

Molecular spin qubits with long spin coherence time as well as non-invasive operation methods on such qubits are in high demand. It was shown that both molecular electronic and nuclear spin levels can be used as qubits. In solid state systems with dopants, an electric field was shown to effectively change the spacing between the nuclear spin qubit levels when the electron spin density is high at the nucleus of the dopant. Inspired by such solid-state systems, we propose that divalent lanthanide (Ln) complexes with an unusual electronic configuration of Ln 2+ have a strong interaction between the Ln nuclear spin and the electronic degrees of freedom, which renders electrical tuning of the interaction. Furthermore, as an example, we study electronic structure and hyperfine interaction of the 159 Tb nucleus in a neutral Tb(II)(Cp iPr5 ) 2 single-molecule magnet (SMM), which exhibits unusually long magnetization relaxation time, using the complete active space self-consistent field (CASSCF) method with spin–orbit interaction included within the restricted active space state interaction (RASSI). Our calculations show that the low-energy states arise from 4f 8 (6s,5d z 2 ) 1 , 4f 8 (5d x 2 -y 2 ) 1 , and 4f 8 (5d xy ) 1 configurations. We compute the hyperfine interaction parameters and the electronic–nuclear spectrum within our multiconfigurational approach. We find that the hyperfine interaction is about one order of magnitude greater than that for Tb(III)Pc 2 SMMs. This stems from the strong Fermi contact interaction between the Tb nuclear spin and the electron spin density at the nucleus that originates from the occupation of the (6s,5d) orbitals. We also uncover that the response of the Fermi contact term to electric field results in electrical tuning of the electronic–nuclear level separations. This hyperfine Stark effect may be useful for applications of molecular nuclear spins for quantum computing.

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

Development of aerosol activation in the double-moment Unified Model and evaluation with CLARIFY measurements

Representing the number and mass of cloud and aerosol particles independently in a climate, weather prediction or air quality model is important in order to simulate aerosol direct and indirect effects on radiation balance. Here we introduce the first configuration of the UK Met Office Unified Model in which both cloud and aerosol particles have “double-moment” representations with prognostic number and mass. The GLObal Model of Aerosol Processes (GLOMAP) aerosol microphysics scheme, already used in the Hadley Centre Global Environmental Model version 3 (HadGEM3) climate configuration, is coupled to the Cloud AeroSol Interacting Microphysics (CASIM) cloud microphysics scheme. We demonstrate the performance of the new configuration in high-resolution simulations of a case study defined from the CLARIFY aircraft campaign in 2017 near Ascension Island in the tropical southern Atlantic. We improve the physical basis of the activation scheme by representing the effect of existing cloud droplets on the activation of new aerosol, and we also discuss the effect of unresolved vertical velocities. We show that neglect of these two competing effects in previous studies led to compensating errors but realistic droplet concentrations. While these changes lead only to a modest improvement in model performance, they reinforce our confidence in the ability of the model microphysics code to simulate the aerosol–cloud microphysical interactions it was designed to represent. Capturing these interactions accurately is critical to simulating aerosol effects on climate.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1980

Effect of three-body interactions on the structure of small clusters

Minimum energy configurations of microclusters (up to six atoms) have been calculated using two- and three-body interactions. Structural changes were parametrically analyzed as a function of the intensity of three-body forces. The results are qualitative in nature; they indicate, however, that three-body interactions play an important role in the equilibrium structure of microclusters. The effect of the intensity of the three-body interactions on the structure of small clusters is not manifested in a continuous manner. Rather, changes in the energetically most stable structure occur abruptly. The results are in qualitative agreement with experimental observations as well as other calculations.

Halicioglu, T.↗
NASA NTRS2005

Unsteady Flowfield Around Tandem Cylinders as Prototype for Component Interaction in Airframe Noise

Synergistic application of experiments and numerical simulations is crucial to understanding the underlying physics of airframe noise sources. The current effort is aimed at characterizing the details of the flow interaction between two cylinders in a tandem configuration. This setup is viewed to be representative of several component-level flow interactions that occur when air flows over the main landing gear of large civil transports. Interactions of this type are likely to have a significant impact on the noise radiation associated with the aircraft undercarriage. The paper is focused on two-dimensional, time-accurate flow simulations for the tandem cylinder configuration. Results of the unsteady Reynolds Averaged Navier-Stokes (URANS) computations with a two-equation turbulence model, at a Reynolds number of 0.166 million and a Mach number of 0.166, are presented. The experimental measurements of the same flow field are discussed in a separate paper by Jenkins, Khorrami, Choudhari, and McGinley (2005). Two distinct flow regimes of interest, associated with short and intermediate separation distances between the two cylinders, are considered. Emphasis is placed on understanding both time averaged and unsteady flow features between the two cylinders and in the wake of the rear cylinder. Predicted mean flow quantities and vortex shedding frequencies show reasonable agreement with the measured data for both cylinder spacings. Computations for short separation distance indicate decay of flow unsteadiness with time, which is not unphysical; however, the predicted sensitivity of mean lift coefficient to small angles of attack explains the asymmetric flowfield observed during the experiments.

Khorrami, Meldi R.↗