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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Monte Carlo Second- and Third-Order Many-Body Green’s Function Methods with Frequency-Dependent, Nondiagonal Self-Energy

We fully develop the Monte Carlo many-body Green’s function (MC-GF) method with the following enhancements: (1) The truncation order of the perturbation expansion of the Dyson self-energy is raised from the second order (MC-GF2) to the third order (MC-GF3) with the aid of a computerized procedure to enumerate and transform all 84 third-order Goldstone diagrams into Monte Carlo integrable expressions and then into central processing unit (CPU)/graphical processing unit (GPU)-parallel computer codes. (2) An efficient algorithm is proposed that computes all off-diagonal and diagonal elements of the MC-GF2 and MC-GF3 self-energy matrices by common subexpression elimination. (3) The frequency-independent approximation is lifted by introducing a method that computes frequency derivatives of the MC-GF2 and MC-GF3 self-energies up to any arbitrarily high order at nearly no additional computational cost. (4) The imaginary-time integration in the Laplace-transformed expressions of the self-energy is carried out stochastically (instead of using a quadrature in the previous implementations), resulting in a 50- to 200-fold speedup. (5) The efficiency of the redundant-walker convergence acceleration scheme is analyzed numerically, and the guidelines are established to select an optimal number of walkers for maximal efficiency. When such an optimal number is used, the cost per sample is constant of molecular size on either many CPUs or many GPUs. (6) The computational cost to obtain a binding energy within a given statistical uncertainty is observed to increase as (tentatively) O(n 4 ) and O(n 5 ) of molecular size (n is the number of electrons) with and without the diagonal approximation, respectively, as opposed to O(n 5 ) and O(n 6 ) of the corresponding deterministic algorithms. With this method applied to the electron binding energies of C 60 , we show that the third-order corrections to the self-energies are much greater in electron binding energies than in ground-state energies. As a result, they display a sign of oscillatory convergence toward experimental results, not necessarily improving the agreement with increasing perturbation order, justifying MC-GF3 and motivating even higher-order methods.

Algorithms↗
DOE OSTI2024

PCAST: Report to the President on Strategy for Cyber-Physical Resilience: Fortifying Our Critical Infrastructure for a Digital World

The President’s Council of Advisors on Science and Technology (PCAST) is the sole body of advisors from outside the federal government charged with making science, technology, and innovation policy recommendations to the President and the White House. Established by Executive Order, it is an independent Federal Advisory Committee comprised of distinguished individuals from industry, academia, and non-profit organizations with a range of perspectives and expertise. On February 27, 2024, PCAST sent a report to the President with recommendations to bolster the resilience and adaptability of the nation’s cyber-physical infrastructure resources.

42 ENGINEERING↗
NASA NTRS1987

Three-body Coulomb bound states

The binding energies of three-particle systems containing two electrons and one positive particle of mass M are reexamined in an attempt to understand the approximate proportionality of the 1Se ground-state binding energies of the reduced masses, as pointed out by Botero and Green (1986). The contribution to the energy of the mass-polarization term is evaluated. No fundamental principle is involved, since the mass polarization merely decreases somewhat as the mass of the positive particle is reduced below the proton mass. In the case of the excited 3Pe state, this reduction is not sufficient to allow binding when M approaches the electron mass. Some properties of the recently observed negative muonium ion (e/-/ mu/+/ e/-/) are also computed.

Bhatia, A. K.↗
DOE OSTI2022

Te/CdTe and Al/CdTe Interfacial Energy Band Alignment by Atomistic Modeling

A synergistic approach that incorporates first-principles atomistic modeling with numerical device simulations is used to systematically evaluate the role of heterointerfaces within metal-chalcogenide-based photovoltaic technologies. Two interfaces involving either a tellurium back contact or aluminum back electrode combined with a cadmium telluride absorber layer within cadmium-telluride-based thin-film solar cells are investigated on an atomic scale to determine the mechanisms contributing to variations in device performance. Electronic structures and predicted charge transport behavior with respect to cadmium and tellurium termination of the absorber layer are studied along the polar oriented CdTe{111} facets. The computational methodology reveals a noticeable contrast between the Schottky barrier forming Al/CdTe interface versus the Type I Te/CdTe heterojunction. Greater band bending features are exhibited by the cadmium termination as opposed to the tellurium termination for each interface case. Subsequent device modeling suggests that 3.6% higher photovoltaic conversion efficiency is achievable for the cadmium termination relative to the tellurium termination of the Te/CdTe interface. Based strictly on an idealistic representation, both interface models show the importance of atomic-scale interfacial properties for cadmium telluride solar cell device performance with their bulk properties being validated in comparison to published experimental data. Here, the synergistic approach offers a suitable method to analyze solar cell interfaces through a predictive computational framework for the engineering and optimization of metal-chalcogenide-based thin-film photovoltaic technologies.

Green’s function↗
NASA NTRS1967

Computer program for network synthesis by frequency response fit

Computer program synthesizes a passive network by minimizing the difference in desired and actual frequency response. The program solves for the critical points of the error function /weighted least squares fit between calculated and desired frequency response/ by the multivariable Newton-Raphson method with components constrained to an admissible region.

Green, S.↗
NASA NTRS1995

Computational strategies for tire monitoring and analysis

Computational strategies are presented for the modeling and analysis of tires in contact with pavement. A procedure is introduced for simple and accurate determination of tire cross-sectional geometric characteristics from a digitally scanned image. Three new strategies for reducing the computational effort in the finite element solution of tire-pavement contact are also presented. These strategies take advantage of the observation that footprint loads do not usually stimulate a significant tire response away from the pavement contact region. The finite element strategies differ in their level of approximation and required amount of computer resources. The effectiveness of the strategies is demonstrated by numerical examples of frictionless and frictional contact of the space shuttle Orbiter nose-gear tire. Both an in-house research code and a commercial finite element code are used in the numerical studies.

Danielson, Kent T.↗
DOE OSTI2025

A percolating path to green iron

About 1.9 gigatons of steel is produced every year, emitting 8% (3.6 gigatons) of global CO 2 in the process. More than 50% of the CO 2 emissions come from a single step of steel production, known as ironmaking. Hydrogen- based direct reduction (HyDR) of iron oxide to iron has emerged as an emission-free ironmaking alternative. However, multiple physical and chemical phenomena ranging from nanometers to meters inside HyDR reactors alter the microstructure and pore networks in iron oxide pellets, in ways that resist gaseous transport of H 2 /H 2 O, slow reaction rates, and disrupt continuous reactor operation. Using synchrotron nano X-ray computed tomography and percolation theory, we quantify the evolution of pores in iron oxide pellets and demonstrate how nanoscale pore connectivity influences micro- and macroscale flow properties such as permeability, diffusivity, and tortuosity. Our modeling framework connects disparate scales and offers opportunities to accelerate HyDR.

hydrogen↗
NASA NTRS1986

The MIT-Green Bank (MG) 5 GHz survey

The catalog yielded by the MIT-Green Bank 5-GHz survey contains 5974 sources with S/N ratio greater than 5; a supplemental catalog contains 3836 possible detections with S/N of less than 5. The reliability of the main list is measured to be about 96 percent, with a completeness of about 95 percent. Flux density errors are a function of flux density. A comparison is presently made of survey sources from the Douglas et al. (1980) 365-MHz Texas survey; spectral indices are computed for coincident sources, and the distribution of spectral indices is discussed.

Bennett, C. L.↗
DOE OSTI2021

The anomaly that was not meant IIB

Type IIB supergravity enjoys a discrete non-Abelian duality group, which has potential quantum anomalies. In this paper we explicitly compute these, and present the bordism group that controls them, modulo some physically motivated assumptions. Quite surprisingly, we find that they do not vanish, which naively would signal an inconsistency of F-theory. Remarkably, a subtle modification of the standard 10d Chern-Simons term cancels these anomalies, a fact which relies on the specific field content of type IIB supergravity. We also discover other ways to cancel this anomaly, via a topological analog of the Green-Schwarz mechanism. These alternative type IIB theories have the same low energy supergravity limit as ordinary type IIB, but a different spectrum of extended objects. They could either be part of the Swampland, or connect to the standard theory via domain walls.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Laser-induced slip casting as an additive manufacturing approach for silicon carbide

Here, this work presents processing silicon carbide (SiC) with the laser-induced slip casting (LIS) additive manufacturing (AM). SiC was stabilized in water with polyethyleneimine (PEI) dispersant, and SiC slurries were made with rheology for LIS printing. High-density ceramic parts were printed, followed by single-step binder burnout and sintering. The printed parts achieved 93–95 % of theoretical density. X-ray computed tomography (XCT) revealed a small distribution of flaws exceeding 100 microns. The mechanical properties were measured in both parallel and perpendicular to the printing layers, and the orientation with layers perpendicular to the bending moment resulted in higher strength compared to the parallel direction. Porosity resulting from processing and large inclusions of boron carbide (B4C) were the root cause of failure in the measured samples. Despite these defects through this effort, this new approach demonstrates promise for green forming of SiC with densities greater than 95 % theoretical and tensile strengths above 250 MPa.

Additive Manufacturing↗
NASA NTRS1980

Some calculated effects of non-uniform inflow on the radiated noise of a large wind turbine

Far field computations were performed for a large wind turbine to evaluate the effects of non-uniform aerodynamic loading over the rotor disk. A modified version of the Farassat/Nystrom propeller noise prediction program was applied to account for the variations in loading due to inflow interruption by the upstream support tower. The computations indicate that for the uniform inflow case, relatively low noise levels are generated and the first rotational harmonic dominated the spectrum. For cases representing wake flow deficiences due to the tower structure, subtantially increased noise levels for all harmonics are indicated, the greatest increases being associated with the higher order harmonics.

Greene, G. C.↗
NASA NTRS1994

Analysis of cylindrical wrap-around and doubly conformal patch antennas by way of the finite element-artificial absorber method

The goal of this project was to develop analysis codes for computing the scattering and radiation of antennas on cylindrically and doubly conformal platforms. The finite element-boundary integral (FE-BI) method has been shown to accurately model the scattering and radiation of cavity-backed patch antennas. Unfortunately extension of this rigorous technique to coated or doubly curved platforms is cumbersome and inefficient. An alternative approximate approach is to employ an absorbing boundary condition (ABC) for terminating the finite element mesh thus avoiding use of a Green's function. A FE-ABC method is used to calculate the radar cross section (RCS) and radiation pattern of a cavity-backed patch antenna which is recessed within a metallic surface. It is shown that this approach is accurate for RCS and antenna pattern calculations with an ABC surface displaced as little as 0.3 lambda from the cavity aperture. These patch antennas may have a dielectric overlay which may also be modeled with this technique.

Volakis, J. L.↗
NASA NTRS1995

Experimental investigation of the relationship between impact crater morphology and impacting particle velocity and direction

Interpretation of the wealth of impact data available from the Long Duration Exposure Facility, in terms of the absolute and relative populations of space debris and natural micrometeoroids, requires three dimensional models of the distribution of impact directions, velocities and masses of such particles, as well as understanding of the impact processes. Although the stabilized orbit of LDEF provides limited directional information, it is possible to determine more accurate impact directions from detailed crater morphology. The applicability of this technique has already been demonstrated but the relationship between crater shape and impactor direction and velocity has not been derived in detail. We present the results of impact experiments and simulations: (1) impacts at micron dimensions using the Unit's 2MV Van de Graaff accelerator; (2) impacts at mm dimensions using a Light Gas Gun; and (3) computer simulations using AUTODYN-3D from which an empirical relationship between crater shape and impactor velocity, direction and particle properties we aim to derive. Such a relationship can be applied to any surface exposed to space debris or micrometeoroid particles for which a detailed pointing history is available.

Mackay, N. G.↗
NASA NTRS1995

HIFOGS: Its design, operations and calibration

The High-efficiency, Infrared Faint Object Grating Spectrometer (HIFOGS) provides spectral coverage of selectable portions of the 3 to 18 micron range at resolving powers from 00 to 1000 using 120 Si/Bi detectors. Additional coverage to 30 microns is provided by a bank of 32 Si:P detectors. Selectable apertures, gratings and band-pass filters provide flexibility to this system. Software for operation of HIFOGS and reduction of the data runs on a MacIntosh computer. HIFOGS has been used to establish celestial flux standards using 3 independent approaches: comparison to star models, comparisons to asteroid models and comparisons to laboratory blackbodies. These standards are expected to have wide application in astronomical thermal-infrared spectroscopy.

Witteborn, Fred C.↗
DOE OSTI2014

Using AORSA to simulate helicon waves in DIIID and ITER

Recent efforts by Vdovin [1] and Prater [2] have shown that helicon waves (fast waves at ~30 ion cyclotron frequency harmonic) may be an attractive option for driving efficient off-axis current drive during non-inductive tokamak operation for DIIID, ITER and DEMO. For DIIID scenarios, the ray tracing code GENRAY has been extensively used to study helicon current drive efficiency and location as a function many plasma parameters. has some limitations on absorption at high cyclotron harmonics, so the full wave code AORSA, which is applicable to arbitrary Larmor radius and can therefore resolve high ion cyclotron harmonics, has been recently used to validate the GENRAY model. It will be shown that the GENRAY and AORSA driven current drive profiles are comparable for the envisioned high temperature and density advanced scenarios for DIIID, where there is high single pass absorption due to electron Landau damping. AORSA results will be shown for various plasma parameters for DIIID and for ITER. Computational difficulties in achieving these AORSA results will also be discussed. * Work supported by USDOE Contract No. DE-AC05-00OR22725 [1] V. L. Vdovin, Plasma Physics Reports, V.39, No.2, 2013 [2] R. Prater et al, Nucl. Fusion, 52, 083024, 2014

Lau, Cornwall H↗
NASA NTRS2013

Aircraft Engine Technology for Green Aviation to Reduce Fuel Burn

The NASA Fundamental Aeronautics Program Subsonic Fixed Wing Project and Integrated Systems Research Program Environmentally Responsible Aviation Project in the Aeronautics Research Mission Directorate are conducting research on advanced aircraft technology to address the environmental goals of reducing fuel burn, noise and NOx emissions for aircraft in 2020 and beyond. Both Projects, in collaborative partnerships with U.S. Industry, Academia, and other Government Agencies, have made significant progress toward reaching the N+2 (2020) and N+3 (beyond 2025) installed fuel burn goals by fundamental aircraft engine technology development, subscale component experimental investigations, full scale integrated systems validation testing, and development validation of state of the art computation design and analysis codes. Specific areas of propulsion technology research are discussed and progress to date.

Hughes, Christopher E.↗
DOE OSTI2024

Shortest path network interdiction with asymmetric uncertainty

Abstract This paper considers an extension of the shortest path network interdiction problem that incorporates robustness to account for parameter uncertainty. The shortest path interdiction problem is a game of two players with conflicting agendas and capabilities: an evader, who traverses the arcs of a network from a source node to a sink node using a path of shortest length, and an interdictor, who maximizes the length of the evader's shortest path by interdicting arcs on the network. It is usually assumed that the parameters defining the network are known exactly by both players. We consider the situation where the evader assumes the nominal parameter values while the interdictor uses robust optimization techniques to account for parameter uncertainty or sensor degradation. We formulate this problem as a nonlinear mixed‐integer semi‐infinite bilevel program and show that it can be converted into a mixed‐integer linear program with a second order cone constraint. We use random geometric networks and transportation networks to perform computational studies and demonstrate the unique decision strategies that our variant produces. Solving the shortest path interdiction problem with asymmetric uncertainty protects the interdictor from investing in a strategy that hinges on key interdictions performing as promised. It also provides an alternate strategy that mitigates the risk of these worst‐case possibilities.

Punla‐Green, She'ifa Z.↗
DOE OSTI2020

Kinetics and mechanisms of polycondensation reactions between aryl halides and bisphenol A

Aryl chlorides (ArCl) or aryl fluorides (ArF) were used in polycondensation reactions to form poly(arylene ether sulfone)s (PAES). Interestingly, the kinetics of the ArF reaction fit a third-order rate law, which is attributed to the activation of the carbon–fluorine bond by two potassium cations (at least one bound to phenolate), which form a three-body complex. Here, the ArCl monomer follows a second-order rate law, where a two-body complex forms at the initial state of the aromatic nucleophilic substitution (S N Ar) pathway. These metal cation-activated complexes act as intermediates during the attack by the nucleophile. This finding was reproduced with either the potassium or the sodium counterion (introduced via potassium carbonate or sodium carbonate). Through a combination of experimental analysis of reaction kinetics and computational calculations with density functional theory (DFT) methods, the present work extends the fundamental understanding of polycondensation mechanisms for two aryl halides and highlights the importance of the CX–metal interaction(s) in the S N Ar reaction, which is translational to other ion-activated substitution reactions.

36 MATERIALS SCIENCE↗