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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 397 records · Page 22

Shock capturing schemes for multidimensional flow

Progress made in the development of a genuinely multidimensional finite volume algorithm for problems in inviscid gas dynamics is presented. The approach entails: (1) the reconstruction of flowfield data using a planar wave pattern in which the strengths and orientations of the component waves are derived independently of the mesh geometry; and (2) the development of a flux formula which provides a numerical approximation to the flux at a finite volume cell face during the passage of waves which are in general oblique to the face. Several algorithms are outlined, and the most recent developments are included. The results of several numerical cases are also included.

Parpia, Ijaz H.↗

Hubble Space Telescope characterized by using phase-retrieval algorithms

We describe several results characterizing the Hubble Space Telescope from measured point spread functions by using phase-retrieval algorithms. The Cramer-Rao lower bounds show that point spread functions taken well out of focus result in smaller errors when aberrations are estimated and that, for those images, photon noise is not a limiting factor. Reconstruction experiments with both simulated and real data show that the calculation of wave-front propagation by the retrieval algorithms must be performed with a multiple-plane propagation rather than a simple fast Fourier transform to ensure the high accuracy required. Pupil reconstruction was performed and indicates a misalignment of the optical axis of a camera relay telescope relative to the main telescope. After we accounted for measured spherical aberration in the relay telescope, our estimate of the conic constant of the primary mirror of the HST was - 1.0144.

Fienup, J. R.↗

Variational Algorithms for Nonlinear Smoothing Applications

A variational approach is presented for solving a nonlinear, fixed-interval smoothing problem with application to offline processing of noisy data for trajectory reconstruction and parameter estimation. The nonlinear problem is solved as a sequence of linear two-point boundary value problems. Second-order convergence properties are demonstrated. Algorithms for both continuous and discrete versions of the problem are given, and example solutions are provided.

Bach, Ralph E. Jr.↗

An image compression algorithm for a high-resolution digital still camera

The Electronic Still Camera (ESC) project will provide for the capture and transmission of high-quality images without the use of film. The image quality will be superior to video and will approach the quality of 35mm film. The camera, which will have the same general shape and handling as a 35mm camera, will be able to send images to earth in near real-time. Images will be stored in computer memory (RAM) in removable cartridges readable by a computer. To save storage space, the image will be compressed and reconstructed at the time of viewing. Both lossless and loss-y image compression algorithms are studied, described, and compared.

Nerheim, Rosalee↗

Adding GPU Support to the Markov Chain Monte Carlo Code Catmip

In geophysics, we are confronted with many under-determined inverse problems. For example, all of our observations of earthquakes are made at the Earth’s surface. So, when we try to infer how slip during an earthquake evolves in space and time, we find that there are many potential slip histories that are consistent with our limited observations and our understanding of earthquake physics. One way to approach these problems is with Bayesian analysis which allows us to infer the ensemble of all potential slip models that satisfy the observations and our prior knowledge of earthquake physics. In Bayesian analysis, our prior knowledge is known as the prior probability density function or prior PDF, the fit to the data is known as the data likelihood, and the target PDF that satisfies both the prior PDF and data likelihood is known as the posterior PDF. However, simulating the posterior PDF typically requires using Markov Chain Monte Carlo (MCMC) to draw tens of billions of random realizations of earthquake slip models, which may not be computationally feasible. To make this and similar geophysical inversions computationally tractable, we developed the Cascading Adaptive Transitional Metropolis In Parallel (CATMIP) algorithm. CATMIP is an efficient parallel Markov Chain Monte Carlo (MCMC) sampler that is used for model fitting and uncertainty quantification in geophysics. Example use cases are earthquake rupture modeling, determining mineral composition on Mars, reconstructing the history of ocean salinity, and historical earthquake relocation. CATMIP employs many parallel instances of the Metropolis algorithm for sampling in a transitioning framework. Transitioning is a process in which a set of random samples at equilibrium with a known probability density function (PDF) are used as seeds for the Markov chains to sample successive target PDFs that incrementally move the distribution from the starting seeds to the final desired PDF that describes the relative plausibility of potential values for the model parameters. The algorithm is implemented as a Master-Worker model employing MPI for communication. The worker processes are loosely coupled with global parameters periodically optimized by the master process. This provides a very high amount of parallelism with little communication between updates. During the presentation we will discuss the history of the algorithm and elaborate the earthquake rupture modeling use case for the CATMIP package. Our first step toward GPU optimization was to optimize the code for the CPU. CPU profiling revealed that most of the compute time is spent in calls to level 2 BLAS routines and calls to GSL random number generators. We revised the algorithm to employ level 3 BLAS routines instead. In our presentation we will describe how this was accomplished. Adding GPU support to CATMIP consisted mostly of replacing the calls to GSL with calls to GPU vendor-provided library routines. A small number of loops were directly implemented in CUDA. In the presentation will provide implementation details. Finally, we will discuss methods for profiling and opportunities for further optimizing GPU execution. By creating a code with the flexibility to run on either a CPU or GPU architecture, CATMIP can be used on systems ranging from large CPU-based HPC environments to single servers with GPU acceleration and everything in between.

HECC↗

Unveiling the Electrocatalytic Hydrogen Evolution Reaction Pathway on RuP 2 through Ab Initio Grand Canonical Monte Carlo

In this study, the high catalytic reactivity of ruthenium phosphide (RuP 2 ) has been identified by first-principles density functional theory (DFT) calculations for the electrocatalytic hydrogen evolution reaction (HER). Complex surface reconstructions are considered by applying the ab initio grand canonical Monte Carlo (ai-GCMC) algorithm, efficiently providing a sufficient phase-space exploration of possible surfaces. Combined with surface-phase Pourbaix diagrams, we are able to identify the actual surfaces that obtained under specific experimental environments, thus leading to a more accurate understanding of the nature of the active sites and the binding strength of adsorbates. Specifically, through hundreds of surface reconstructions and hydrogenation states generated with ai-GCMC, we identify the most favorable surface phases of RuP 2 under aqueous acidic conditions. We discover that the HER activity is determined by multiple surfaces with different stoichiometries within a narrow electrode potential window. Low HER overpotential (η) has been found for each of the identified surfaces, as low as 0.04 V. High H-coverage reconstructed surfaces have been discovered under acidic conditions, and the surface Ru sites introduced by additional Ru adatoms or exposed by P-vacancies serve as the active sites for HER based on their nearly reversible H binding. Furthermore, this work provides atomistic insights into the origin of high HER activity on RuP 2 by exploring the dynamic surface phases of electrocatalysts and features a generalizable method to explore the reconstructed/hydrogenated surface space as a function of experimental conditions.

25 ENERGY STORAGE↗

A spectroscopic search for colliding stellar winds in O-type close binary systems. IV - Iota Orionis

We present H-alpha and He I 6678 A line profiles for the eccentric orbit binary Iota Ori. We have applied a tomography algorithm which uses the established orbital velocity curves and intensity ratio to reconstruct the spectral line profiles for each star. The He I profiles appear as pure photospheric lines, and H-alpha shows variable emission in the line core throughout the orbit (which is typical of O giants) and in the blue wing near periastron passage. We show that the blue wing emission is consistent with an origin between the stars which probably results from a dramatic focusing of the primary's stellar wind at periastron. We also present IUE archival spectra of the UV wind lines N V 1240 A and C IV 1550 A.

Gies, Douglas R.↗

Synthetic-Aperture Coherent Imaging From A Circular Path

Imaging algorithms based on exact point-target responses. Developed for use in reconstructing image of target from data gathered by radar, sonar, or other transmitting/receiving coherent-signal sensory apparatus following circular observation path around target. Potential applications include: Wide-beam synthetic-aperture radar (SAR) from aboard spacecraft in circular orbit around target planet; SAR from aboard airplane flying circular course at constant elevation around central ground point, toward which spotlight radar beam pointed; Ultrasonic reflection tomography in medical setting, using one transducer moving in circle around patient or else multiple transducers at fixed positions on circle around patient; and Sonar imaging of sea floor to high resolution, without need for large sensory apparatus.

Jin, Michael Y.↗

3D Geolocation of Simulated Lightning Sources from Low-Earth Orbit

The recent removal of the Lightning Imaging Sensor from the International Space Station has left an observational gap in lightning detection from low-Earth orbit (LEO). However, new studies have demonstrated the potential for 3D geolocation of lightning sources using orbiting sensors. The Cubespark mission concept aims to take advantage of these developments by deploying a constellation of satellites with radio frequency (RF) sensors and optical imagers to not only map lightning locations, but also to collect bi-spectral flash images. These new capabilities include mapping storm charge structure, flash channel structure, and distinguishing microphysical processes throughout flash development, helping link microphysics and convective processes with overall flash and storm structure around the globe from LEO. In this study, we simulate lightning RF sources in the very high frequency (VHF) band, extrapolate their signals to space-based detection using an improved ionospheric model, and reconstruct their 3D locations using a time-of-arrival (TOA) minimization algorithm. Various constellation configurations, locations, and atmospheric conditions are considered in order to identify and quantify the three main sources of geolocation error: geometric, ionospheric, and instrumental effects. The promising results of this study emphasize the potential of space-based 3D lightning mapping under diverse conditions. 3D resolution is shown to be better than 1-2 km in many cases, enabling new global applications in meteorology and climate sciences. Here we present a selection of these geolocation results as seen from space alongside recent advancements, paving the way for a future generation of LEO lightning mappers.

CubeSpark↗

hdsullivan/ResSR

This is the official implementation of ResSR [1]. ResSR is a computationally efficient MSI-SR method that achieves high-quality reconstructions by using a closed-form spectral decomposition along with a spatial residual correction. ResSR applies singular value decomposition to identify correlations across spectral bands, uses pixel-wise computation to upsample the MSI, and then applies a residual correction process to correct the high-spatial frequency components of the upsampled bands. While ResSR is formulated as the solution to a spatially-coupled optimization problem, we use pixel-wise regularization and derive an approximate closed-form solution, resulting in a pixel-wise algorithm with a dramatic reduction in computation that achieves state-of-the-art reconstructions. [1] Duba-Sullivan, H., Reid, E. J., Voisin, S., Bouman, C. A., & Buzzard, G. T. (2024). ResSR: A Computationally Efficient Residual Approach to Super-Resolving Multispectral Images. arXiv preprint arXiv:2408.13225.

Duba-Sullivan, Haley [Oak Ridge National Laborator↗

Implementation of a real-time MSE system

Motional Stark effect polarimetry is a key diagnostic for plasma fusion research since its usage on PBX-M. The MSE diagnostic measures the radial magnetic pitch angle profile in a plasma from a neutral beam by observation of Stark split D-alpha emission from atoms excited by collision with ions and electrons in the plasma. The pitch angle measurement is used with equilibrium reconstruction codes to determine the q-profile for studies of plasma stability, confinement, and transport. Historically, the algorithm was used in a post-processing fashion. The goal of our work was to apply this method in real time and pass the results to the plasma control system computer for real-time equilibrium reconstruction and control.

Instruments & Instrumentation↗

Determining the Ensemble N -Representability of Reduced Density Matrices

The N-representability problem for reduced density matrices remains a fundamental challenge in electronic structure theory. Following our previous work that employs a unitary-evolution algorithm based on an adaptive derivative-assembled pseudo-Trotter variational quantum algorithm to probe pure-state N-representability of reduced density matrices [J. Chem. Theory Comput. 2024, 20, 9968], in this work we propose a practical framework for determining the ensemble N-representability of a p-body matrix. This is accomplished using a purification strategy that embeds an ensemble state into a pure state defined on an extended Hilbert space, such that the reduced density matrices of the purified state reproduce those of the original ensemble. By iteratively applying variational unitaries to an initial purified state, the proposed algorithm minimizes the Hilbert-Schmidt distance between its p-body reduced density matrix and a specified target p-body matrix, which serves as a measure of the N-representability of the target. This methodology facilitates both error correction of defective ensemble reduced density matrices and quantum-state reconstruction on a quantum computer, offering a route for density-matrix refinement. We validate the algorithm with numerical simulations on systems of two, three, and four electrons in both simple models as well as molecular systems at finite temperature, demonstrating its robustness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Nondestructive Evaluation of Concrete: Elastic Property Imaging Through Full Waveform Inversion

Concrete is a major construction material worldwide and plays a crucial role in the nuclear industry. The elastic properties of concrete are prone to change and degrade while in service, as it is often subjected to extreme operational and environmental conditions. An accurate evaluation of concrete's elastic properties is thus essential to ensure structural integrity and safety. This is especially true for concrete in nuclear power plants, where irradiation effects significantly impact concrete mechanical properties. There are various methods to assess these properties, with ultrasound-based techniques showing high potential due to their nondestructive nature, cost-effectiveness, and safety. While several nondestructive evaluation methods exist, most rely on idealizations such as assuming homogeneous material and plane wavefronts. In this work, we address these issues by introducing an ultrasound-based nondestructive method aimed at reconstructing spatially varying images of concrete mechanical properties. By accurately modeling wave physics, including scattering and reflection, we overcome several of the aforementioned idealizations and aim to utilize the full waveform for imaging material properties through depth, resulting in more reliable images. Full waveform inversion (FWI) was first introduced by geophysicists to reconstruct subsurface elastic property images. The goal is to minimize the difference between simulated and recorded wavefield signals, often through gradient-based optimization algorithms. While FWI is primarily conducted using the acoustic approximation of the wave equation, few works focus on elastic FWI, where the goal is to reconstruct images of not only the pressure wave speed but also the shear wave speed and density (or their equivalents). This work explores the potential of using elastic FWI to predict concrete mechanical properties as an initial effort for a more accurate monitoring of concrete conditions in service. Reconstructing images of different elastic parameters enables more specificity and accurate condition diagnosis. This paper will detail this approach and provide examples demonstrating the effectiveness of elastic FWI in reconstructing comprehensive maps of concrete mechanical properties.

42 - ENGINEERING↗

SIRENA Software for Athena X-IFU Event Reconstruction

The X-ray Observatory Athena was proposed in April 2014 as the mission to implement the science theme "The Hot and Energetic Universe" selected by ESA for L2 (the second Large-class mission in ESAs Cosmic Vision science programme). One of the two X-ray detectors designed to be onboard Athena is X-IFU, a cryogenic microcalorimeter based on Transition Edge Sensor (TES) technology that will provide spatially resolved high-resolution spectroscopy. X-IFU will be developed by an international consortium led by IRAP (PI), SRON (co-PI) and IAPS/INAF (co-PI) and involving ESA Member States, Japan and the United States. In Spain, IFCA (CSIC-UC) has an anticipated contribution to X-IFU through the Digital Readout Electronics (DRE) unit, in particular in the Event Processor Subsytem. For this purpose and in collaboration with the Athena end-to-end simulations team, we are currently developing the SIRENA package as part of the publicly available SIXTE end-to-end simulator. SIRENA comprises a set of processing algorithms aimed at recognizing, from a noisy signal, the intensity pulses generated by the absorption of the X-ray photons, to lately reconstruct their energy, position and arrival time. This poster describes the structure of the package and the different algorithms currently implemented as well as their comparative performance in the energy resolution achieved in the reconstruction of the instrument events.

M T Ceballos↗

Phase-retrieval algorithms for a complicated optical system

Phase-retrieval algorithms have been developed that handle a complicated optical system that requires multiple Fresnellike transforms to propagate from one end of the system to the other including the absorption by apertures in more than one plane and allowance for bad detector pixels. Gradient-search algorithms and generalizations of the iterative-transform phase-retrieval algorithms are derived. Analytic expressions for the gradient of an error metric, with respect to polynomial coefficients and with respect to point-by-point phase descriptions, are given. The entire gradient can be computed with the number of transforms required to propagate a wave front from one end of the optical system to the other and back again, independent of the number of coefficients or phase points. This greatly speeds the computation. The reconstruction of pupil amplitude is also given. A convergence proof of the generalized iterative transform algorithm is given. These improved algorithms permit a more accurate characterization of complicated optical systems from their point spread functions.

Fienup, J. R.↗

Least Squares Reverse Time Migration (LSRTM) for Damage Imaging in Composite Laminates

A method for adapting least squares reverse time migration (LSRTM) for ultrasonic guided wave imaging of composite laminates is proposed in this paper. As composites become more widely used in fields such as the aerospace industry, the need for high-resolution imaging in structural health monitoring (SHM) and nondestructive evaluation (NDE) is also growing. For instance, delamination is a common problem in composite laminates, which has led to a certain degree of apprehension in the use of composite materials for load-bearing structures. Although the solver-based imaging techniques using conventional reverse time migration (RTM) methods illuminate damage with a wide range of damage-scattering effects, the resulting images do not fully define the damage regions due to the limited data acquisition aperture, sensor density, frequencies/wavelengths, and incompleteness of adjoint reconstruction. Previously, the LSRTM theory was derived by incorporating a least squares migration (LSM) algorithm into RTM, and benchmarked its high-resolution damage imaging performance for isotropic plates. To improve damage imaging in composite laminates, a process to create an ultrasonic guided wave-based LSRTM method for anisotropic materials is proposed in this paper. The derivation of the forward modeling operator and the adjoint operator is presented. Numerical case studies were conducted to show the improvement of LSRTM over RTM in mapping damage in composite plates. Multiple damage sites or damage with a complex shape were created in the numerical studies based on 1) Born approximation-based modeling or 2) reduction of the plate stiffness-based modeling. LSRTM begins by using a forward modeling process. The forward modeling accuracy for the flexural wave solver used in this study for LSRTM was also compared with the results from a three-dimensional rotated staggered grid (RSG) elastodynamic finite difference solver, previously open-sourced by NASA Langley Research Center. These benchmarking studies have shown that the LSRTM method is more effective in reducing artifacts, improving resolution, and enhancing damage model reconstruction compared to RTM in composite laminates.

Jiaze He↗

Is the Matrix Completion of Reduced Density Matrices Unique?

Reduced density matrices are central to describing observables in many-body quantum systems. In electronic structure theory, the two-particle reduced density matrix (2-RDM) suffices to determine the energy and other key properties. Recent work has used matrix completion, leveraging the low-rank structure of RDMs and approximate theoretical models, to reconstruct the 2-RDM from partial data and thus reduce the computational cost. However, matrix completion is, in general, an under-determined problem. Revisiting Rosina’s theorem (Rosina, M. Queen’s Papers on Pure and Applied Mathematics , 1968, No. 11, 369), we here show that the matrix completion is unique under certain conditions, identifying the subset of 2-RDM elements that enables its exact reconstruction from incomplete information. Building on this, we introduce a hybrid quantum–stochastic algorithm that achieves exact matrix completion, demonstrated through applications to the Fermi–Hubbard model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗