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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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NASA NTRS1994

Theoretical studies of spectroscopic problems of importance for atmospheric radiation measurements

Many of the instruments used to deduce the physical parameters of the Earth's atmosphere necessary for climate studies or for pollution monitoring (for instance, temperature versus pressure or number densities of trace molecules) rely on the existence of accurate spectroscopic data and an understanding of the physical processes responsible for the absorption or emission of radiation. During the summer, research was either continued or begun on three distinct problems: (1) an improved theoretical framework for the calculation of the far-wing absorption of allowed spectral lines; (2) a refinement of the calculation of the collision-induced fundamental spectrum of N2; and (3) an investigation of possible line-mixing effects in the fundamental spectrum of CH4. Progress in these three areas is summarized below. During the past few years, we have developed a theoretical framework for the calculation of the absorption of radiation by the far wings of spectral lines. Such absorption due to water vapor plays a crucial role in the greenhouse effect as well as limiting the retrieval of temperature profiles from satellite data. Several improvements in the theory have been made and the results are being prepared for publication. Last year we published results for the theoretical calculation of the absorption of radiation due to the dipoles induced during binary collisions of N2 molecules using independently measured molecular parameters; the results were in reasonable agreement with experimental data. However, recent measurements have revealed new fine structure that has been attributed to line-mixing effects. We do not think that this is correct, rather that the structure results from short-range anisotropic dipoles. We are in the process of including this refinement in our theoretical calculation in order to compare with the new experimental data. Subtle changes in the spectra of CH4 measured by researchers at Langley have also been attributed to line-mixing effects. By analyzing the same spectral lines we have attempted to verify or rule out possible line-mixing mechanisms. Due to the complexity and richness of the spectrum of this highly symmetric molecule, as well as the small magnitude of the effects, a detailed first-principle calculation of the mixing is a difficult problem. Before such a program is undertaken it is important to glean as much information as possible concerning the possible mechanisms by a systematic analysis of the existing data.

Tipping, Richard H.↗

NASA NTRS1996

The Stability of Particulate Ladden Laminar Boundary-Layer Flows

During the course of this investigation, the following two topics were studied theoretically: (1) forced convection and sedimentation past a flat plate, and (2) the effect of rain on airfoil performance. The prototype of the first topic is that of air flowing past the wing section of an aircraft under heavy rain and high windshear. The long-range objective of this project was to identify the various factors determining the dynamics of the flow and then to develop a theoretical framework for modeling such systems. The second topic focused on the idea that the presence of the gas-liquid interface (being the air flow around the airfoil and the thin liquid film created by the rain) accelerates flow separation and thus induces performance losses.

Acrivos, Andreas↗

DOE OSTI2023

Theoretical Characterization of Correlated Redox Activity and Nanostructure in Hybrid Supercapacitors

Electrochemical energy storage devices such as supercapacitors, batteries, and fuel cells fundamentally rely on complex and correlated redox processes at electrode/electrolyte interfaces. Furthermore, the nanostructured morphology of high-surface area electrodes can significantly modulate this physics, and further complicates mechanistic understanding. Focusing on supercapacitor devices composed of carbon/polymer based electrodes and organic electrolytes, we will employ first-principles-based computer simulations to understand the coupling of these essential energy storage pathways occurring at the electrode/electrolyte interface. Of critical importance will be the development of theoretical methodologies to allow for the first-principles description of redox processes within electrochemical systems at fixed external voltage. Based on our hypothesis that redox activity and ion structuring is dramatically altered under nanoconfinement, we will then conduct a systematic study utilizing atomistic models of nanoporous carbon electrodes to understand the coupling of redox-activity, energy-storage, and nanostructuring for a variety of electrode morphologies.

25 ENERGY STORAGE↗

NASA NTRS1984

A theoretical model for the cross spectra between pressure and temperature downstream of a combustor

A theoretical model developed to calculate pressure-temperature cross spectra, pressure spectra, temperature spectra and pressure cross spectra in a ducted combustion system is presented. The model assumes the presence of a fluctuating-volumetric-heat-release-rate disk source and takes into account the spatial distribution of the steady-state volumetric-heat flux. Using the model, pressure, velocity, and temperature perturbation relationships can be obtained. The theoretical results show that, at a given air mass flow rate, the calculated pressure-temperature cross spectra phase angle at the combustor exit depends on the model selected for the steady-state volumetric-heat flux in the combustor. Using measurements of the phase angle, an appropriate source region model was selected. The model calculations are compared with the data. The comparison shows good agreement and indicates that with the use of this model the pressure-temperature cross spectra measurements provide useful information on the physical mechanisms active at the combustion noise source.

Miles, J. H.↗

DOE OSTI2024

Suppression of Collisionless Magnetic Reconnection in the High Ion β, Strong Guide Field Limit

Abstract In magnetic reconnection, the ion bulk outflow speed and ion heating have been shown to be set by the available reconnecting magnetic energy, i.e., the energy stored in the reconnecting magnetic field ( B r ). However, recent simulations, observations, and theoretical works have shown that the released magnetic energy is inhibited by upstream ion plasma beta β i —the relative ion thermal pressure normalized to magnetic pressure based on the reconnecting field—for antiparallel magnetic field configurations. Using kinetic theory and hybrid particle-in-cell simulations, we investigate the effects of β i on guide field reconnection. While previous works have suggested that guide field reconnection is uninfluenced by β i , we demonstrate that the reconnection process is modified and the outflow is reduced for sufficiently large β i > ( B r 2 + B g 2 ) / B r 2 . We develop a theoretical framework that shows that this reduction is consistent with an enhanced exhaust pressure gradient, which reduces the outflow speed as v out ∝ 1 / β i . These results apply to systems in which guide field reconnection is embedded in hot plasmas, such as reconnection at the boundary of eddies in fully developed turbulence like the solar wind or the magnetosheath as well as downstream of shocks such as the heliosheath or the mergers of galaxy clusters.

Giai, Carlos A.↗

DOE OSTI2024

Tensor network representation of non-abelian gauge theory coupled to reduced staggered fermions

We show how to construct a tensor network representation of the path integral for reduced staggered fermions coupled to a non-abelian gauge field in two dimensions. The resulting formulation is both memory and computation efficient because reduced staggered fermions can be represented in terms of a minimal number of tensor indices while the gauge sector can be approximated using Gaussian quadrature with a truncation. Numerical results obtained using the Grassmann TRG algorithm are shown for the case of SU(2) lattice gauge theory and compared to Monte Carlo results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Constitutive Model of Radiation Aging Effects in Filled Silicone Elastomers under Strain

Filled silicone elastomers, an essential component in many technological applications, are often subjected to controlled or unintended radiation for a variety of reasons. Radiation exposure can lead to permanent mechanical and structural changes in the material, which is manifested as altered mechanical response, and in some cases, a permanent set. For unfilled elastomers, network theories developed and refined over decades can explain these effects in terms of chain-scission and cross-link formation and a hypothesis involving independent networks formed at different strain levels of the material. In this work, we expose a filled silicone rubber to gamma radiation while being under finite elongational strain and show that the observed mechanical and structural changes can be quantitatively modeled within the same theoretical framework developed for unfilled elastomers as long as nuances associated with the Mullins effect are accounted for in a consistent manner. In this work, we employ Ogden’s incompressible hyperelastic model within the framework of Tobolsky’s two-network scheme to describe the observed permanent set and mechanical modulus changes as a function of radiation dosage. In the process, we conclude that gamma radiation induces both direct cross-linking at chain crossings (H-links) and main-chain-scission followed by cross-linking (Y-links). We provide an estimate of the ratio of chain-scission to cross-linking rates, which is in reasonable agreement with previous experimental estimate from Charlesby–Pinner analysis. We use density functional theory (DFT)-based quantum mechanical calculations to explore the stability of –Si and –SiO radicals that form upon a radiation-induced chain-scission event, which sheds light on the relative rates of Y-linking and H-linking processes.

36 MATERIALS SCIENCE↗

DOE OSTI2025

A Practical Framework for Simulating Time-Resolved Spectroscopy Based on a Real-Time Dyson Expansion

Time-resolved spectroscopy is a powerful tool for probing electron dynamics in molecules and solids, revealing transient phenomena on subfemtosecond time scales. The interpretation of experimental results is often enhanced by parallel numerical studies, which can provide insight and validation for experimental hypotheses. However, developing a theoretical framework for simulating time-resolved spectra remains a significant challenge. The most suitable approach involves the many-body nonequilibrium Green's function formalism, which accounts for crucial dynamical many-body correlations during time evolution. While these dynamical correlations are essential for observing emergent behavior in time-resolved spectra, they also render the formalism prohibitively expensive for large-scale simulations. Substantial effort has been devoted to reducing this computational cost─through approximations and numerical techniques─while preserving the key dynamical correlations. The ultimate goal is to enable first-principles simulations of time-dependent systems ranging from small molecules to large, periodic, multidimensional solids. Here, in this perspective, we outline key challenges in developing practical simulations for time-resolved spectroscopy, with a particular focus on Green's function methodologies. We highlight a recent advancement toward a scalable framework: the real-time Dyson expansion (RT-DE) [Phys. Rev. Lett. 2024, 133, 226902]. We introduce the theoretical foundation of RT-DE and discuss strategies for improving scalability, which have already enabled simulations of system sizes beyond the reach of previous fully dynamical approaches. We conclude with an outlook on future directions for extending RT-DE to first-principles studies of dynamically correlated, nonequilibrium systems.

Reeves, Cian C. [Univ. of California, Santa Barbar↗

NASA NTRS1998

MAMI: Modeling of the Magnetosphere-Ionosphere-Atmosphere System

Major emphasis of the investigation was the development of theoretical and numerical models of the aurora and of high latitude ionospheric processes. In particular: (1) the NCAR TIGCM (Thermosphere-Ionosphere Global Circulation Model) was updated to include mid and low latitude electrodynamics (this version is called TIE-GCM); (2) the NCAR TIE-GCM was modified to include a more realistic representation of the aurora; (3) the UAF auroral electron transport model was modified to include local acceleration processes; (4) a local ionospheric and auroral model (AURORA) was developed to allow detailed studies of the aurora; (5) a proton-hydrogen transport code has been developed to model proton aurora; and (6) a theory for the production of suprathermal atoms and ions in the upper atmosphere was developed and applied to studies of atomic nitrogen transport and helium escape on open field lines. These models enable us to devise schemes for tile interpretation and quantitative analysis of data obtained by the POLAR spacecraft. Parameterizations were formulated and are available to the GGS investigators. The UVI and VIS teams have adopted these parameterizations and include them in their data analysis. We have developed software for the quantitative interpretation of UVI and VIS images. After the launch of the POLAR satellite we used the image data from UVI and VIS in combination with ground based data from SuperDARN and incoherent scatter radars, magnetometers, and in situ observations from DMSP and NOAA satellites to characterize the state of the ionosphere. A number of event studies have been carried out in cooperation with other CGS theory teams.

Source record↗

NASA NTRS1978

A three-dimensional model of corotating streams in the solar wind. I - Theoretical foundations

The paper is concerned with the development of the theoretical and mathematical background pertinent to the study of steady, corotating solar wind structure in all three spatial dimensions. The dynamical evolution of the plasma in interplanetary space (defined as the region beyond roughly 35 Rs where the flow is supersonic) is approximately described by the nonlinear, single-fluid, polytropic magnetohydrodynamic or hydrodynamic equations. Efficient numerical techniques are outlined for solving this complex system of coupled, hyperbolic partial differential equations. The present formulation is inviscid and nonmagnetic, but the methods used allow for the potential inclusion of both features with only modest modifications. A simple, highly idealized hydrodynamic model stream is examined to illustrate the fundamental processes involved in the three-dimensional dynamics of stream evolution. It is found that spatial variations in the rotational stream interaction mechanism produce small nonradial flows on a global scale that lead to the transport of mass, energy, and momentum away from regions of relative compression and into regions of relative rarefaction. Comparison with simpler models demonstrates the essential nonlinear, multidimensional nature of the interplanetary dynamics.

Pizzo, V.↗

DOE OSTI2024

Transverse emittance growth due to rf noise in crab cavities: Theory, measurements, cure, and high luminosity LHC estimates

The High-Luminosity LHC (HL-LHC) upgrade with planned operation from 2029 onward has a goal of achieving a tenfold increase in the integrated number of recorded collisions thanks to a doubling of the intensity per bunch ( 2.2 × 10 11 protons) and a reduction of β * (the β value in the two high luminosity detectors, namely ATLAS and CMS) to 15 cm. Such an increase in recorded collisions would significantly expedite new discoveries and exploration. Crab cavities are an important component of the HL-LHC upgrade and will contribute strongly to achieving an increase in the number of recorded collisions. However, noise injected through the crab cavity radio frequency (rf) system could cause significant transverse emittance growth and limit luminosity lifetime. We presented a theoretical formalism relating transverse emittance growth to rf noise in an earlier work. In this follow-up paper, we summarize measurements in the super-proton synchrotron (SPS) at CERN that validate the theory, we present estimates of the emittance growth rates using state-of-the-art rf and low-level rf (LLRF) technologies, and we set the rf noise specifications to achieve acceptable performance. A novel dedicated feedback system acting through the crab cavities to mitigate emittance growth will be required. In this work, we develop a theoretical formalism to evaluate the performance of such a feedback system in any collider, identify limiting components, present simulation results to validate these studies, and derive key design parameters for an HL-LHC implementation of such a feedback system. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗

NASA NTRS1992

Direct solar pumping of semiconductor lasers: A feasibility study

This report describes results of NASA Grant NAG-1-1148, entitled Direct Solar Pumping of Semiconductor Lasers: A Feasibility Study. The goals of this study were to provide a preliminary assessment of the feasibility of pumping semiconductor lasers in space with directly focused sunlight and to identify semiconductor laser structures expected to operate at the lowest possible focusing intensities. It should be emphasized that the structures under consideration would provide direct optical-to-optical conversion of sunlight into laser light in a single crystal, in contrast to a configuration consisting of a solar cell or storage battery electrically pumping a current injection laser. With external modulation, such lasers could perhaps be efficient sources for intersatellite communications. We proposed specifically to develop a theoretical model of semiconductor quantum-well lasers photopumped by a broadband source, test it against existing experimental data where possible, and apply it to estimating solar pumping requirements and identifying optimum structures for operation at low pump intensities. These tasks have been accomplished, as described in this report of our completed project. The report is organized as follows: Some general considerations relevant to the solar-pumped semiconductor laser problem are discussed in Section 2, and the types of structures chosen for specific investigation are described. The details of the laser model we developed for this work are then outlined in Section 3. In Section 4, results of our study are presented, including designs for optimum lattice-matched and strained-layer solar-pumped quantum-well lasers and threshold pumping estimates for these structures. It was hoped at the outset of this work that structures could be identified which could be expected to operate continuously at solar photoexcitation intensities of several thousand suns, and this indeed turned out to be the case as described in this section. Our project is summarized in Section 5, and information on publications resulting from this work is provided in Section 6.

Anderson, Neal G.↗

NASA NTRS2006

General Solution for Theoretical Packet Data Loss Rate

Communications systems which transfer blocks ("frames") of data must use a marker ("frame synchronization pattern") for identifying where a block begins. A technique ("frame synchronization strategy") is used to locate the start of each frame and maintain synchronization as additional blocks are processed. A device which strips out the frame synchronization pattern [FSP] and provides an "end of frame" pulse is called a frame synchronizer. As clock and data errors are introduced into the system, the start-of-block marker becomes displaced and/or corrupted. The capability of the frame synchronizer to stay locked to the pattern under these conditions is a figure of merit for the frame synchronization strategy. It is important to select a strategy which will stay locked nearly all the time at bit error rates where the data is usable. ("Bit error rate" [BER] is the fraction of binary bits which are inverted by passage through a communication system.) The fraction of frames that are discarded because the frame synchronizer is not locked is called "Percent Data Loss" or "Packet Data Loss rate" [PDL]. A general approach for accurately predicting PDL given BER was developed in Theoretical Percent Data Loss Calculation and Measurement Accuracy, T. P. Kelly, LESC-30554, December 1992. Kelly gave a solution in terms of matrix equations, and only addressed "level" channel encoding. This paper goes on to give a closed-form polynomial solution for the most common class of frame synchronizer strategies, and will also address "mark" and "space" (differential) channel encoding, and burst error environments. The paper is divided into four sections and follows a logically ordered presentation, with results developed before they are evaluated. However, most readers will derive the greatest benefit from this paper by treating the results as reference material. The result developed for differential encoding can be extended to other applications (like block codes) where the probability is needed that a block contains only a certain number of errors.

Lansdowne, Chatwin↗

DOE OSTI2020

Theoretical formulation of phase space microbunching instability in the presence of intrabeam scattering for single-pass or recirculation accelerators

Microbunching instability (MBI) has been one of the most challenging issues in designs of high-brightness beam transport lines for single-pass or recirculating accelerators. Although the intrabeam scattering (IBS) has long been studied in lepton or hadron storage rings as a slow diffusion process or in high-intensity proton linear accelerators as one mechanism for the beam halo, the effects of IBS on single-pass or recirculating electron accelerators have drawn attention only in the recent two decades due to emergence of linac-based or energy-recovery-linac-based fourth-generation light sources, which require high-quality electron beams during the beam transport. In this paper we develop a theoretical formulation of microbunching instability in the presence of IBS for single-pass or recirculation accelerators. To quantify MBI with inclusion of IBS, we start from the Vlasov-Fokker-Planck (VFP) equation, combining both collective interactions and incoherent IBS effects. The linearized VFP equation and the corresponding friction and diffusion coefficients are derived. The evolutions of the resultant density and energy modulations are formulated as a set of coupled integral equations. The theoretical formulation is then applied to a recirculating beamline design. The results from the semianalytical calculation are compared and show good agreement with massive particle tracking simulations.

43 PARTICLE ACCELERATORS↗

NASA NTRS1995

Multiphase complete exchange on Paragon, SP2 and CS-2

The overhead of interprocessor communication is a major factor in limiting the performance of parallel computer systems. The complete exchange is the severest communication pattern in that it requires each processor to send a distinct message to every other processor. This pattern is at the heart of many important parallel applications. On hypercubes, multiphase complete exchange has been developed and shown to provide optimal performance over varying message sizes. Most commercial multicomputer systems do not have a hypercube interconnect. However, they use special purpose hardware and dedicated communication processors to achieve very high performance communication and can be made to emulate the hypercube quite well. Multiphase complete exchange has been implemented on three contemporary parallel architectures: the Intel Paragon, IBM SP2 and Meiko CS-2. The essential features of these machines are described and their basic interprocessor communication overheads are discussed. The performance of multiphase complete exchange is evaluated on each machine. It is shown that the theoretical ideas developed for hypercubes are also applicable in practice to these machines and that multiphase complete exchange can lead to major savings in execution time over traditional solutions.

Bokhari, Shahid H.↗

DOE OSTI2022

Development of Single Photon Sources in GaN

The recent discovery of bright, room-temperature, single photon emitters in GaN leads to an appealing alternative to diamond best single photon emitters given the widespread use and technological maturity of III-nitrides for optoelectronics (e.g. blue LEDs, lasers) and high-speed, high-power electronics. This discovery opens the door to on-chip and on-demand single photon sources integrated with detectors and electronics. Currently, little is known about the underlying defect structure nor is there a sense of how such an emitter might be controllably created. A detailed understanding of the origin of the SPEs in GaN and a path to deterministically introduce them is required. In this project, we develop new experimental capabilities to then investigate single photon emission from GaN nanowires and both GAN and AlN wafers. We ion implant our wafers with the ion implanted with our focused ion beam nanoimplantation capabilities at Sandia, to go beyond typical broad beam implantation and create single photon emitting defects with nanometer precision. We've created light emitting sources using Li + and He + , but single photon emission has yet to be demonstrated. In parallel, we calculate the energy levels of defects and transition metal substitutions in GaN to gain a better understanding of the sources of single photon emission in GaN and AlN. The combined experimental and theoretical capabilities developed throughout this project will enable further investigation into the origins of single photon emission from defects in GaN, AlN, and other wide bandgap semiconductors.

36 MATERIALS SCIENCE↗

NASA NTRS2009

A Theoretical Investigation of Composite Overwrapped Pressure Vessel (COPV) Mechanics Applied to NASA Full Scale Tests

A theoretical investigation of the factors controlling the stress rupture life of the National Aeronautics and Space Administration's (NASA) composite overwrapped pressure vessels (COPVs) continues. Kevlar (DuPont) fiber overwrapped tanks are of particular concern due to their long usage and the poorly understood stress rupture process in Kevlar filaments. Existing long term data show that the rupture process is a function of stress, temperature and time. However due to the presence of a load sharing liner, the manufacturing induced residual stresses and the complex mechanical response, the state of actual fiber stress in flight hardware and test articles is not clearly known. This paper is a companion to a previously reported experimental investigation and develops a theoretical framework necessary to design full-scale pathfinder experiments and accurately interpret the experimentally observed deformation and failure mechanisms leading up to static burst in COPVs. The fundamental mechanical response of COPVs is described using linear elasticity and thin shell theory and discussed in comparison to existing experimental observations. These comparisons reveal discrepancies between physical data and the current analytical results and suggest that the vessel s residual stress state and the spatial stress distribution as a function of pressure may be completely different from predictions based upon existing linear elastic analyses. The 3D elasticity of transversely isotropic spherical shells demonstrates that an overly compliant transverse stiffness relative to membrane stiffness can account for some of this by shifting a thin shell problem well into the realm of thick shell response. The use of calibration procedures are demonstrated as calibrated thin shell model results and finite element results are shown to be in good agreement with the experimental results. The successes reported here have lead to continuing work with full scale testing of larger NASA COPV hardware.

Thesken, John C.↗

NASA NTRS2011

Towards an Optimal Noise Versus Resolution Trade-Off in Wind Scatterometry

A scatterometer is a radar that measures the normalized radar cross section sigma(sup 0) of the Earth's surface. Over the ocean this signal is related to the wind via the geophysical model function (GMF). The objective of wind scatterometry is to estimate the wind vector field from sigma(sup 0) measurements; however, there are many subtleties that complicate this problem-making it difficult to obtain a unique wind field estimate. Conventionally, wind estimation is split into two stages: a wind retrieval stage in which several ambiguous solutions are obtained, and an ambiguity removal stage in which ambiguities are chosen to produce an appropriate wind vector field estimate. The most common approach to wind field estimation is to grid the scatterometer swath into wind vector cells and estimate wind vector ambiguities independently for each cell. Then, field wise structure is imposed on the solution by an ambiguity selection routine. Although this approach is simple and practical, it neglects field wise structure in the retrieval step and does not account for the spatial correlation imposed by the sampling. This makes it difficult to develop a theoretically appropriate noise versus resolution trade-off using pointwise retrieval. Fieldwise structure may be imposed in the retrieval step using a model-based approach. However, this approach is generally only practical if a low order wind field model is applied, which may discard more information than is desired. Furthermore, model-based approaches do not account for the structure imposed by the sampling. A more general fieldwise approach is to estimate all the wind vectors for all the WVCs simultaneously from all the measurements. This approach can account for structure of the wind field as well as structure imposed by the sampling in the wind retrieval step. Williams and Long in 2010 developed a fieldwise retrieval method based on maximum a posteriori estimation (MAP). This MAP approach can be extended to perform a noise versus resolution trade-off, and deal with ambiguity selection. This paper extends the fieldwise MAP estimation approach and investigates both the noise versus resolution trade-off as well as ambiguity removal in the fieldwise wind retrieval step. The method is then applied to the Sea Winds scatterometer and the results are analyzed. This paper extends the fieldwise MAP estimation approach and investigates both the noise versus resolution trade-off as well as ambiguity removal in the fieldwise wind retrieval step. The method is then applied to the Sea Winds scatterometer and the results are analyzed.

soil moisture↗