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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

General quantum algorithms for Hamiltonian simulation with applications to a non-Abelian lattice gauge theory

With a focus on universal quantum computing for quantum simulation, and through the example of lattice gauge theories, we introduce rather general quantum algorithms that can efficiently simulate certain classes of interactions consisting of correlated changes in multiple (bosonic and fermionic) quantum numbers with non-trivial functional coefficients. In particular, we analyze diagonalization of Hamiltonian terms using a singular-value decomposition technique, and discuss how the achieved diagonal unitaries in the digitized time-evolution operator can be implemented. The lattice gauge theory studied is the SU(2) gauge theory in 1+1 dimensions coupled to one flavor of staggered fermions, for which a complete quantum-resource analysis within different computational models is presented. The algorithms are shown to be applicable to higher-dimensional theories as well as to other Abelian and non-Abelian gauge theories. The example chosen further demonstrates the importance of adopting efficient theoretical formulations: it is shown that an explicitly gauge-invariant formulation using loop, string, and hadron degrees of freedom simplifies the algorithms and lowers the cost compared with the standard formulations based on angular-momentum as well as the Schwinger-boson degrees of freedom. The loop-string-hadron formulation further retains the non-Abelian gauge symmetry despite the inexactness of the digitized simulation, without the need for costly controlled operations. Such theoretical and algorithmic considerations are likely to be essential in quantumly simulating other complex theories of relevance to nature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2011

Optimal Tuner Selection for Kalman-Filter-Based Aircraft Engine Performance Estimation

An emerging approach in the field of aircraft engine controls and system health management is the inclusion of real-time, onboard models for the inflight estimation of engine performance variations. This technology, typically based on Kalman-filter concepts, enables the estimation of unmeasured engine performance parameters that can be directly utilized by controls, prognostics, and health-management applications. A challenge that complicates this practice is the fact that an aircraft engine s performance is affected by its level of degradation, generally described in terms of unmeasurable health parameters such as efficiencies and flow capacities related to each major engine module. Through Kalman-filter-based estimation techniques, the level of engine performance degradation can be estimated, given that there are at least as many sensors as health parameters to be estimated. However, in an aircraft engine, the number of sensors available is typically less than the number of health parameters, presenting an under-determined estimation problem. A common approach to address this shortcoming is to estimate a subset of the health parameters, referred to as model tuning parameters. The problem/objective is to optimally select the model tuning parameters to minimize Kalman-filterbased estimation error. A tuner selection technique has been developed that specifically addresses the under-determined estimation problem, where there are more unknown parameters than available sensor measurements. A systematic approach is applied to produce a model tuning parameter vector of appropriate dimension to enable estimation by a Kalman filter, while minimizing the estimation error in the parameters of interest. Tuning parameter selection is performed using a multi-variable iterative search routine that seeks to minimize the theoretical mean-squared estimation error of the Kalman filter. This approach can significantly reduce the error in onboard aircraft engine parameter estimation applications such as model-based diagnostic, controls, and life usage calculations. The advantage of the innovation is the significant reduction in estimation errors that it can provide relative to the conventional approach of selecting a subset of health parameters to serve as the model tuning parameter vector. Because this technique needs only to be performed during the system design process, it places no additional computation burden on the onboard Kalman filter implementation. The technique has been developed for aircraft engine onboard estimation applications, as this application typically presents an under-determined estimation problem. However, this generic technique could be applied to other industries using gas turbine engine technology.

Simon, Donald L.↗
NASA NTRS2016

Benchmarking of Computational Models for NDE and SHM of Composites

Ultrasonic wave phenomena constitute the leading physical mechanism for nondestructive evaluation (NDE) and structural health monitoring (SHM) of solid composite materials such as carbon-fiber-reinforced polymer (CFRP) laminates. Computational models of ultrasonic guided-wave excitation, propagation, scattering, and detection in quasi-isotropic laminates can be extremely valuable in designing practically realizable NDE and SHM hardware and software with desired accuracy, reliability, efficiency, and coverage. This paper presents comparisons of guided-wave simulations for CFRP composites implemented using three different simulation codes: two commercial finite-element analysis packages, COMSOL and ABAQUS, and a custom code implementing the Elastodynamic Finite Integration Technique (EFIT). Comparisons are also made to experimental laser Doppler vibrometry data and theoretical dispersion curves.

composite materials↗
NASA NTRS1973

Thermalization and transport of photoelectrons - A comparison of theoretical approaches.

Three methods of studying ionospheric photoelectron thermalization, in which transport effects are evaluated in different ways, are outlined and compared. One method uses a diffusion equation formulation, the second proceeds from a two-stream approximation to the general particle transfer equation, and the third employs a Monte Carlo technique to simulate electron paths. The methods are compared by applying them to identically prepared models. The methods are in close agreement for altitudes in the region of local energy loss, but higher altitudes reveal a discrepancy of as much as a factor of 2 in the net flux of photoelectrons. The discrepancy is removed by appropriately modifying the computational techniques.

Cicerone, R. J.↗
DOE OSTI2020

Rapid Identification of X-ray Diffraction Patterns Based on Very Limited Data by Interpretable Convolutional Neural Networks

Large volumes of data from material characterizations call for rapid and automatic data analysis to accelerate materials discovery. Herein, we report a convolutional neural network (CNN) that was trained based on theoretical data and very limited experimental data for fast identification of experimental X-ray diffraction (XRD) patterns of metal–organic frameworks (MOFs). To augment the data for training the model, noise was extracted from experimental data and shuffled; then it was merged with the main peaks that were extracted from theoretical spectra to synthesize new spectra. For the first time, one-to-one material identification was achieved. Theoretical MOFs patterns (1012) were augmented to a whole data set of 72 864 samples. It was then randomly shuffled and split into training (58 292 samples) and validation (14 572 samples) data sets at a ratio of 4:1. For the task of discriminating, the optimized model showed the highest identification accuracy of 96.7% for the top 5 ranking on a test data set of 30 hold-out samples. Neighborhood component analysis (NCA) on the experimental XRD samples shows that the samples from the same material are clustered in groups in the NCA map. Analysis on the class activation maps of the last CNN layer further discloses the mechanism by which the CNN model successfully identifies individual MOFs from the XRD patterns. Furthermore, this CNN model trained by the data augmentation technique would not only open numerous potential applications for identifying XRD patterns for different materials, but also pave avenues to autonomously analyze data by other characterization tools such as FTIR, Raman, and NMR spectroscopies.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Frequency comb ptychoscopy

Multiheterodyne techniques using frequency combs—radiation sources whose lines are perfectly evenly-spaced—have revolutionized science. By beating sources with the many lines of a comb, their spectra are recovered. Even so, these approaches are fundamentally limited to probing coherent sources, such as lasers. They are unable to measure most spectra that occur in nature. Here we present frequency comb ptychoscopy, a technique that allows for the spectrum of any complex broadband source to be retrieved using a comb. In this approach, the spectrum is reconstructed by unfolding the simultaneous beating of a source with each comb line. We demonstrate this both theoretically and experimentally, at microwave frequencies. This approach can reconstruct the spectrum of nearly any complex source to high resolution, and the speed, resolution, and generality of this technique will allow chip-scale frequency combs to have an impact in a wide swath of new applications, such as remote sensing and passive spectral imaging.

42 ENGINEERING↗
DOE OSTI2024

Electromagnetic observables of open-shell nuclei from coupled-cluster theory

Here we develop a new method to describe electromagnetic observables of open-shell nuclei with two nucleons outside a closed shell. This approach combines the equation-of-motion coupled-cluster method for such systems and the Lorentz integral transform technique, expanding the applicability of coupled-cluster theory for electromagnetic observables beyond closed-(sub)shell nuclei. To validate this new approach, we compute the non-energy-weighted dipole sum rule and the dipole polarizability of 16,24 ⁢O in both the closed-(sub)shell and the new equation-of-motion coupled-cluster frameworks, finding agreement within error bars. We then analyze the evolution of the dipole polarizability along the oxygen and calcium isotopic chains. Our predictions agree well with available experimental data and other available theoretical calculations for the closed-(sub)shell 16,22 ⁢O and the open-shell 18 O. In the calcium isotopes, we observe that our dipole polarizability predictions for open-shell nuclei are lower than those of closed-(sub)shell nuclei. We expect that our predictions for 24 O and 54,56 ⁢Ca will motivate future experimental studies at the drip line.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1979

Formulation of aerodynamic prediction techniques for hypersonic configuration design

An investigation of approximate theoretical techniques for predicting aerodynamic characteristics and surface pressures for relatively slender vehicles at moderate hypersonic speeds was performed. Emphasis was placed on approaches that would be responsive to preliminary configuration design level of effort. Supersonic second order potential theory was examined in detail to meet this objective. Shock layer integral techniques were considered as an alternative means of predicting gross aerodynamic characteristics. Several numerical pilot codes were developed for simple three dimensional geometries to evaluate the capability of the approximate equations of motion considered. Results from the second order computations indicated good agreement with higher order solutions and experimental results for a variety of wing like shapes and values of the hypersonic similarity parameter M delta approaching one.

Source record↗
NASA NTRS1995

Efficient modeling of interconnects and capacitive discontinuities in high-speed digital circuits

Modeling of interconnects and associated discontinuities with the recent advances high-speed digital circuits has gained a considerable interest over the last decade although the theoretical bases for analyzing these structures were well-established as early as the 1960s. Ongoing research at the present time is focused on devising methods which can be applied to more general geometries than the ones considered in earlier days and, at the same time, improving the computational efficiency and accuracy of these methods. In this thesis, numerically efficient methods to compute the transmission line parameters of a multiconductor system and the equivalent capacitances of various strip discontinuities are presented based on the quasi-static approximation. The presented techniques are applicable to conductors embedded in an arbitrary number of dielectric layers with two possible locations of ground planes at the top and bottom of the dielectric layers. The cross-sections of conductors can be arbitrary as long as they can be described with polygons. An integral equation approach in conjunction with the collocation method is used in the presented methods. A closed-form Green's function is derived based on weighted real images thus avoiding nested infinite summations in the exact Green's function; therefore, this closed-form Green's function is numerically more efficient than the exact Green's function. All elements associated with the moment matrix are computed using the closed-form formulas. Various numerical examples are considered to verify the presented methods, and a comparison of the computed results with other published results showed good agreement.

Oh, K. S.↗
DOE OSTI2025

Substitutional doping of 2D transition metal dichalcogenides for device applications: Current status, challenges and prospects

Two-dimensional (2D) transition metal dichalcogenides (TMDs) have emerged as a class of materials with exceptional electronic, optical, and mechanical properties, making them highly tunable for diverse applications in nanoelectronics, optoelectronics, and catalysis. Here, this review focuses on substitutional doping of TMDs, a key strategy to tailor their properties and enhance device performance, with a focus on its applications over the past five years (2019–2024). We delve into both theoretical and experimental doping approaches, including established methods like chemical vapor transport (CVT) and chemical vapor deposition (CVD) alongside liquid phase exfoliation (LPE) and post-synthesis treatments. Advanced growth techniques are also explored. Challenges like dopant uniformity, concentration control, and stability are addressed. The influence of various dopants on the electronic band structure, carrier concentration, and defect engineering is analyzed in detail. We further explore recent advancements in utilizing doped TMDs for field-effect transistors (FETs), photodetectors, sensors, photovoltaics, optoelectronic devices, energy storage and conversion, and even quantum computers. By examining both the potential and limitations of substitutional doping, this review aims to propel future research and technological advancements in this exciting field.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Time-Resolved Optical Pump-Resonant X-ray Probe Spectroscopy of 4-Thiouracil: A Simulation Study

We theoretically monitor the photoinduced ππ* → nπ* internal conversion process in 4-thiouracil (4TU), triggered by an optical pump. The element-sensitive spectroscopic signatures are recorded by a resonant X-ray probe tuned to the sulfur, oxygen, or nitrogen K-edge. We employ high-level electronic structure methods optimized for core-excited electronic structure calculation combined with quantum nuclear wavepacket dynamics computed on two relevant nuclear modes, fully accounting for their quantum nature of nuclear motions. We critically discuss the capabilities and limitations of the resonant technique. For sulfur and nitrogen, we document a pre-edge spectral window free from ground-state background and rich with ππ* and nπ* absorption features. The lowest sulfur K-edge shows strong absorption for both ππ* and nπ*. In the lowest nitrogen K-edge window, we resolve a state-specific fingerprint of the ππ* and an approximate timing of the conical intersection via its depletion. A spectral signature of the nπ* transition, not accessible by UV–vis spectroscopy, is identified. The oxygen K-edge is not sensitive to molecular deformations and gives steady transient absorption features without spectral dynamics. Here, the ππ*/nπ* coherence information is masked by more intense contributions from populations. Altogether, element-specific time-resolved resonant X-ray spectroscopy provides a detailed picture of the electronic excited-state dynamics and therefore a sensitive window into the photophysics of thiobases.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1981

Advanced space propulsion thruster research

Experiments showed that stray magnetic fields can adversely affect the capacity of a hollow cathode neutralizer to couple to an ion beam. Magnetic field strength at the neutralizer cathode orifice is a crucial factor influencing the coupling voltage. The effects of electrostatic accelerator grid aperture diameters on the ion current extraction capabilities were examined experimentally to describe the divergence, deflection, and current extraction capabilities of grids with the screen and accelerator apertures displaced relative to one another. Experiments performed in orificed, mercury hollow cathodes support the model of field enhanced thermionic electron mission from cathode inserts. Tests supported the validity of a thermal model of the cathode insert. A theoretical justification of a Saha equation model relating cathode plasma properties is presented. Experiments suggest that ion loss rates to discharge chamber walls can be controlled. A series of new discharge chamber magnetic field configurations were generated in the flexible magnetic field thruster and their effect on performance was examined. A technique used in the thruster to measure ion currents to discharge chamber walls is described. Using these ion currents the fraction of ions produced that are extracted from the discharge chamber and the energy cost of plasma ions are computed.

Wilbur, P. J.↗
NASA NTRS1983

Directivity of planar array feeds for satellite reflector applications

Array-fed reflector antennas are used extensively in today's contour and multiple beam satellite antennas. To determine the directivity of these antennas theoretically, the total radiated power of the array feed must be accurately computed. In this paper, a closed-form expression for the radiated power is obtained for arrays with the well-known (cos theta q-type element patterns. The formulation is general, and takes into account polarization, nonsymmetric E- and H-plane element patterns, nonuniform element spacings and arbitrary complex excitation coefficients. Selective numerical data are presented to demonstrate the usefulness of this result. Comparisons are made with the available results obtained using direct numerical integration techniques, and with other available data based on less general formulations. Excellent agreement is observed for all cases. In particular, data are presented on the directivity of seven-element cluster feeds used in multiple beam designs, and an array feed for producing a contour beam covering the United States Eastern Time Zone (ETZ).

Rahmat-Samii, Y.↗
NASA NTRS1998

Efficient Methods to Assimilate Satellite Retrievals Based on Information Content: Suboptimal Retrieval Assimilation - Part 2

One of the outstanding problems in data assimilation has been and continues to be how best to utilize satellite data while balancing the tradeoff between accuracy and computational cost. A number of weather prediction centers have recently achieved remarkable success in improving their forecast skill by changing the method by which satellite data are assimilated into the forecast model from the traditional approach of assimilating retrievals to the direct assimilation of radiances in a variational framework. The operational implementation of such a substantial change in methodology involves a great number of technical details, e.g., pertaining to quality control procedures, systematic error correction techniques, and tuning of the statistical parameters in the analysis algorithm. Although there are clear theoretical advantages to the direct radiance assimilation approach, it is not obvious at all to what extent the improvements that have been obtained so far can be attributed to the change in methodology, or to various technical aspects of the implementation. The issue is of interest because retrieval assimilation retains many practical and logistical advantages which may become even more significant in the near future when increasingly high-volume data sources become available. The central question we address here is: how much improvement can we expect from assimilating radiances rather than retrievals, all other things being equal? We compare the two approaches in a simplified one-dimensional theoretical framework, in which problems related to quality control and systematic error correction are conveniently absent. By assuming a perfect radiative transfer model and perfect knowledge of radiance and background error covariances, we are able to formulate a nonlinear local error analysis for each assimilation method. Direct radiance assimilation is optimal in this idealized context, while the traditional method of assimilating retrievals is suboptimal because it ignores the cross-covariances between background errors and retrieval errors. We show that interactive retrieval assimilation (where the same background used for assimilation is also used in the retrieval step) is equivalent to direct assimilation of radiances with suboptimal analysis weights. We illustrate and extend these theoretical arguments with several one-dimensional assimilation experiments, where we estimate vertical atmospheric profiles using simulated data from both the High-resolution InfraRed Sounder 2 (HIRS2) and the future Atmospheric InfraRed Sounder (AIRS).

Joiner, J.↗
NASA NTRS1985

Numerical solutions of Navier-Stokes equations for a Butler wing

The flow field is simulated on the surface of a given delta wing (Butler wing) at zero incident in a uniform stream. The simulation is done by integrating a set of flow field equations. This set of equations governs the unsteady, viscous, compressible, heat conducting flow of an ideal gas. The equations are written in curvilinear coordinates so that the wing surface is represented accurately. These equations are solved by the finite difference method, and results obtained for high-speed freestream conditions are compared with theoretical and experimental results. In this study, the Navier-Stokes equations are solved numerically. These equations are unsteady, compressible, viscous, and three-dimensional without neglecting any terms. The time dependency of the governing equations allows the solution to progress naturally for an arbitrary initial initial guess to an asymptotic steady state, if one exists. The equations are transformed from physical coordinates to the computational coordinates, allowing the solution of the governing equations in a rectangular parallel-piped domain. The equations are solved by the MacCormack time-split technique which is vectorized and programmed to run on the CDC VPS 32 computer.

Abolhassani, J. S.↗
NASA NTRS1989

A laboratory investigation into microwave backscattering from sea ice

The sources of scattering of artificial sea ice were determined, backscatter measurements semi-quantitatively were compared with theoretical predictions, and inexpensive polarimetric radars were developed for sea ice backscatter studies. A brief review of the dielectric properties of sea ice and of commonly used surface and volume scattering theories is presented. A description is provided of the backscatter measurements performed and experimental techniques used. The development of inexpensive short-range polarimetric radars is discussed. The steps taken to add polarimetric capability to a simple FM-W radar are considered as are sample polarimetric phase measurements of the radar. Ice surface characterization data and techniques are discussed, including computation of surface rms height and correlation length and air bubble distribution statistics. A method is also presented of estimating the standard deviation of rms height and correlation length for cases of few data points. Comparisons were made of backscatter measurements and theory. It was determined that backscatter from an extremely smooth saline ice surface at C band cannot be attributed only to surface scatter. It was found that snow cover had a significant influence on backscatter from extremely smooth saline ice at C band.

Bredow, Jonathan W.↗
NASA NTRS1990

The spatial distribution of p-mode absorption in active regions

The interaction of solar p-mode waves and active regions has been the subject of recent observational and theoretical investigations. Observations show that up to one-half of the power of incident high-degree acoustic may be absorbed in and around sunspots. In this paper the horizontal spatial distribution of high-degree p-mode absorption in solar active regions is explored. An appropriate Fourier-Hankel transform can be used to detect the mean absorption of waves passing through any given point on the solar surface. By repeating the analysis at multiple positions a map of the absorption can be constructed. A technique for optimal computation of absorption maps is developed and applied to observations of several active regions and an area of quiet sun near disk center. By comparing the distribution of p-mode absorption with magnetograms and line-wing intensity images, it is directly observed that the absorption is not limited to the location of the visible sunspots but is also associated with magnetic fields in the surrounding plage. It is estimated that the absorption efficiency scales roughly with the magnetic flux density, although the absorption appears to saturate inside the strongest fields.

Braun, D. C.↗
NASA NTRS1989

Pressure Distribution and Air Data System for the Aeroassist Flight Experiment

The Aeroassist Flight Experiment (AFE) is designed to provide critical flight data necessary for the design of future Aeroassist Space Transfer Vehicles (ASTV). This flight experiment will provide aerodynamic, aerothermodynamic, and environmental data for verification of experimental and computational flow field techniques. The Pressure Distribution and Air Data System (PD/ADS), one of the measurement systems incorporated into the AFE spacecraft, is designed to provide accurate pressure measurements on the windward surface of the vehicle. These measurements will be used to determine the pressure distribution and air data parameters (angle of attack, angle of sideslip, and free-stream dynamic pressure) encountered by the blunt-bodied vehicle over an altitude range of 76.2 km to 94.5 km. Design and development data are presented and include: measurement requirements, measurement heritage, theoretical studies to define the vehicle environment, flush-mounted orifice configuration, pressure transducer selection and performance evaluation data, and pressure tubing response analysis.

Gibson, Lorelei S.↗