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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 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Approximate Green’s Function Coupled Cluster A Method Employing Effective Dimension Reduction

The Green’s function coupled cluster (GFCC) method, originally proposed in the early 1990s, is a powerful many-body tool for computing and analyzing the electronic structures of molecular structures and periodic systems, especially when electrons are strongly correlated. However, in order for the GFCC method to become an approach that can be routinely used in the electronic structure calculations, more robust linear algebraic techniques and approximations need to be employed to reduce its extremely high computational overhead. In our recent studies, we showed that the GFCC equation can be numerically solved by seeking solutions of multiple linear systems in the frequency regime of interest, which can be easily distributed in a massively parallel environment, and broaden the avenue for more state-of-the-art numerical linear algebraic tools associated with multiple linear systems to be kicked in to this field. In the present pursuit of this practice, we show a successful application of model order reduction (MOR) techniques in the GFCC framework. Briefly speaking, for a frequency regime of interest that requires a high resolution of spectral function, instead of solving GFCC linear equation in the original dimension for every single frequency point, an easily-solvable linear system model with reduced dimension can be built upon projecting the original GFCC linear system into a subspace, from which the interpolation and extrapolation can give a reasonable approximation to the results of the original GFCC linear equations. Here, we show that the subspace can be properly constructed in an iterative manner from the auxiliary vectors of the GFCC linear equations at some select frequencies inside the frequency regime. During the iterations, the quality of the subspace, as well as the linear system model, can be systematically improved. The approach is tested in this work in terms of the efficiency and accuracy of computing spectral functions for some typical molecular systems including carbon monoxide, 1,3-butadiene, benzene, and adenine molecules. As a byproduct, the high quality linear system model is also found to be able to provide high quality initial guess for the existing linear solver to improve the convergence performance.

Peng, Bo↗
DOE OSTI2023

Optimal Binding Affinity for Sieving Separation of Propylene from Propane in an Oxyfluoride Anion-Based Metal–Organic Framework

Highly efficient adsorptive separation of propylene from propane offers an ideal alternative method to replace the energy-intensive cryogenic distillation technology. Molecular sieving-type separation via high-performance adsorbents is targeted for superior selectivity, but the limit in adsorption capacity remains a great challenge. Here, we report an oxyfluoride-based ultramicroporous metal–organic framework UTSA-400, [Ni(WO 2 F 4 )(pyz) 2 ] (pyz = pyrazine), featuring one-dimensional pore channels that can accommodate the propylene molecules with optimal binding affinity while specifically excluding the propane molecules. The exposed oxide/fluoride pairs in UTSA-400 serve as strong functional sites for strengthened propylene–host interactions, accounting for a significantly enhanced propylene uptake, while the propane molecules are excluded due to the regulated host framework dynamics. The strong propylene binding enables near-saturation of propylene in the pore confinement at ambient conditions, leading to full utilization of pore space and superior packing density. Combined in situ infrared spectroscopy measurements and dispersion-corrected density functional theory calculations clearly unveil the nature of boosted host–guest binding. Direct production of polymer-grade (>99.5%) propylene with remarkable dynamic productivity is demonstrated by column breakthrough experiments. Furthermore, this work presents an example of pore engineering with atomic precision to break the trade-off in adsorptive separation through guest binding optimization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Entropy-driven order in an array of nanomagnets

Long-range ordering is typically associated with a decrease in entropy. Yet, it can also be driven by increasing entropy in certain special cases. Here we demonstrate that artificial spin-ice arrays of single-domain nanomagnets can be designed to produce such entropy-driven order. We focus on the tetris artificial spin-ice structure, a highly frustrated array geometry with a zero-point Pauling entropy, which is formed by selectively creating regular vacancies on the canonical square ice lattice. We probe thermally active tetris artificial spin ice both experimentally and through simulations, measuring the magnetic moments of the individual nanomagnets. Furthermore, we find two-dimensional magnetic ordering in one subset of these moments, which we demonstrate to be induced by disorder (that is, increased entropy) in another subset of the moments. In contrast with other entropy-driven systems, the discrete degrees of freedom in tetris artificial spin ice are binary and are both designable and directly observable at the microscale, and the entropy of the system is precisely calculable in simulations. This example, in which the system’s interactions and ground-state entropy are well defined, expands the experimental landscape for the study of entropy-driven ordering.

36 MATERIALS SCIENCE↗
DOE OSTI2014

THE MILKY WAY AS A HIGH-REDSHIFT GALAXY: THE IMPORTANCE OF THICK DISK FORMATION IN GALAXIES

We compare the star formation history and dynamics of the Milky Way (MW) with the properties of distant disk galaxies. During the first ∼4 Gyr of its evolution, the MW formed stars with a high star formation intensity (SFI), Σ{sub SFR} ≈ 0.6 M {sub ☉} yr{sup –1} kpc{sup –2} and as a result, generated outflows and high turbulence in its interstellar medium (ISM). This intense phase of star formation corresponds to the formation of the thick disk. The formation of the thick disk is a crucial phase that enables the MW to have formed approximately half of its total stellar mass by z ∼ 1 which is similar to ''MW progenitor galaxies'' selected by abundance matching. This agreement suggests that the formation of the thick disk may be a generic evolutionary phase in disk galaxies. Using a simple energy injection-kinetic energy relationship between the one-dimensional velocity dispersion and SFI, we can reproduce the average perpendicular dispersion in stellar velocities of the MW with age. This relationship, its inferred evolution, and required efficiency are consistent with observations of galaxies from z ≈ 0-3. The high turbulence generated by intense star formation naturally resulted in a thick disk, a chemically well-mixed ISM, and is the mechanism that links the evolution of MW to the observed characteristics of distant disk galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

xesn: Echo state networks powered by Xarray and Dask

Xesn is a Python package that allows scientists to easily design Echo State Networks (ESNs) for forecasting problems. ESNs are a Recurrent Neural Network architecture introduced by Jaeger (2001) that are part of a class of techniques termed Reservoir Computing. One defining characteristic of these techniques is that all internal weights are determined by a handful of global, scalar parameters, thereby avoiding problems during backpropagation and reducing training time significantly. Because this architecture is conceptually simple, many scientists implement ESNs from scratch, leading to questions about computational performance. Xesn offers a straightforward, standard implementation of ESNs that operates efficiently on CPU and GPU hardware. The package leverages optimization tools to automate the parameter selection process, so that scientists can reduce the time finding a good architecture and focus on using ESNs for their domain application. Importantly, the package flexibly handles forecasting tasks for out-of-core, multi-dimensional datasets, eliminating the need to write parallel programming code. Xesn was initially developed to handle the problem of forecasting weather dynamics, and so it integrates naturally with Python packages that have become familiar to weather and climate scientists such as Xarray (Hoyer & Hamman, 2017). However, the software is ultimately general enough to be utilized in other domains where ESNs have been useful, such as in signal processing (Jaeger & Haas, 2004).

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1975

The application of remote sensing technology to the solution of problems in the management of resources in Indiana

The use of satellite remote sensing for resources management was investigated in Indiana. The technique was applied to strip mining and reclamation, highway planning, and the detection of dolomite reefs. A data base was created and used to produce land characteristics and suitability maps for land use planning. In addition, a three dimensional model was developed which provides a cross-sectional profile of the thermal plumes emitted by point sources of thermal pollution into rivers and lakes; this model may be used for the design and site selection of electric power plants.

Landgrebe, D. A.↗
NASA NTRS1983

The spatial correlation function of rich clusters of galaxies

A series of objective statistical estimators is applied to directly study the three-dimensional distribution of rich clusters, using a recently completed redshift sample of 104 Abell clusters out to distance class four and galactic latitude of 30 deg or more. The sample and the relevant positional and redshift selection effects are discussed, and the two-point angular correlation function and nearest-neighbor distribution of clusters in the sample are determined, as well as in the larger D = 5+6 sample and in several subsamples of different richness classes and latitude zones. The redshift correlation function of clusters for various angular separations on the sky is examined as a test for the reality of the observed angular correlations. The two-point spatial correlation function of clusters in the sample is determined, and the consistency among the three observed correlation functions is tested. A model that describes all the observed correlations is presented.

Bahcall, N. A.↗
NASA NTRS1985

Generalized adaptive-wall wind tunnels

Adaptive-wall technology is being seriously considered for many aeronautical wind tunnel applications. A new degree of freedom is introduced into adaptive-wall wind tunnels. It is shown that the adaptive control system used to adjust wall boundary conditions may be used to select a wide variety of flow fields. These flow fields, in turn, maybe directly related to many useful unconfined or semiconfined flows. The generalized adaptive-wall concept is demonstrated for both two- and three-dimensional flows using simple analytical techniques.

Davis, S. S.↗
NASA NTRS1993

MeV Gamma Ray Detection Algorithms for Stacked Silicon Detectors

By making use of the signature of a gamma ray event as it appears in N = 5 to 20 lithium-drifted silicon detectors and applying smart selection algorithms, gamma rays in the energy range of 1 to 8 MeV can be detected with good efficiency and selectivity. Examples of the types of algorithms used for different energy regions include the simple sum mode, the sum-coincidence mode used in segmented detectors, unique variations on sum-coincidence for an N-dimensional vector event, and a new and extremely useful mode for double escape peak spectroscopy at pair-production energies. The latter algorithm yields a spectrum similar to that of the pair spectrometer, but without the need of the dual external segments for double escape coincidence, and without the large loss in efficiency of double escape events. Background events due to Compton scattering are largely suppressed. Monte Carlo calculations were used to model the gamma ray interactions in the silicon, in order to enable testing of a wide array of different algorithms on the event N-vectors for a large-N stack.

McMurray, Robert E. Jr.↗
NASA NTRS1998

An Approximate Axisymmetric Viscous Shock Layer Aeroheating Method for Three-Dimensional Bodies

A technique is implemented for computing hypersonic aeroheating, shear stress, and other flow properties on the windward side of a three-dimensional (3D) blunt body. The technique uses a 2D/axisymmetric flow solver modified by scale factors for a, corresponding equivalent axisymmetric body. Examples are given in which a 2D solver is used to calculate the flow at selected meridional planes on elliptic paraboloids in reentry flight. The report describes the equations and the codes used to convert the body surface parameters into input used to scale the 2D viscous shock layer equations in the axisymmetric viscous shock layer code. Very good agreement is obtained with solutions to finite rate chemistry 3D thin viscous shock layer equations for a finite rate catalytic body.

Brykina, Irina G.↗
NASA NTRS2005

Interactive Display of Scenes with Annotations

ThreeDView is a computer program that enables high-performance interactive display of real-world scenes with annotations. ThreeDView was developed primarily as a component of the Science Activity Planner (SAP) software, wherein it is to be used to display annotated images of terrain acquired by exploratory robots on Mars and possibly other remote planets. The images can be generated from sets of multiple-texture image data in the Visible Scalable Terrain (ViSTa) format, which was described in "Format for Interchange and Display of 3D Terrain Data" (NPO-30600) NASA Tech Briefs, Vol. 28, No. 12 (December 2004), page 25. In ThreeDView, terrain data can be loaded rapidly, the geometric level of detail and texture resolution can be selected, false colors can be used to represent scientific data mapped onto terrain, and the user can select among navigation modes. ThreeDView consists largely of modular Java software components that can easily be reused and extended to produce new high-performance, application-specific software systems for displaying images of three-dimensional real-world scenes.

Vona, Marsette↗
NASA NTRS2012

Secondary Instability of Second Modes in Hypersonic Boundary Layers

Second mode disturbances dominate the primary instability stage of transition in a number of hypersonic flow configurations. The highest amplification rates of second mode disturbances are usually associated with 2D (or axisymmetric) perturbations and, therefore, a likely scenario for the onset of the three-dimensionality required for laminar-turbulent transition corresponds to the parametric amplification of 3D secondary instabilities in the presence of 2D, finite amplitude second mode disturbances. The secondary instability of second mode disturbances is studied for selected canonical flow configurations. The basic state for the secondary instability analysis is obtained by tracking the linear and nonlinear evolution of 2D, second mode disturbances using nonlinear parabolized stability equations. Unlike in previous studies, the selection of primary disturbances used for the secondary instability analysis was based on their potential relevance to transition in a low disturbance environment and the effects of nonlinearity on the evolution of primary disturbances was accounted for. Strongly nonlinear effects related to the self-interaction of second mode disturbances lead to an upstream shift in the upper branch neutral location. Secondary instability computations confirm the previously known dominance of subharmonic modes at relatively small primary amplitudes. However, for the Purdue Mach 6 compression cone configuration, it was shown that a strong fundamental secondary instability can exist for a range of initial amplitudes of the most amplified second mode disturbance, indicating that the exclusive focus on subharmonic modes in the previous applications of secondary instability theory to second mode primary instability may not have been fully justified.

Li, Fei↗
DOE OSTI2026

Design and Characterization of the 162.5 MHz RF Component Layout for Fermilab's PIP-II Reference Line

The Proton Improvement Plan II (PIP-II) Reference Line at Fermi National Accelerator Laboratory distributes phase-stable radio-frequency (RF) signals throughout the accelerator. PIP-II requires stable timing and phase reference signals so its accelerating cavities transfer energy to the particle beam at the correct point in each RF cycle. The full system includes 162.5, 325, and 650 MHz sections corresponding to the frequency sections of the PIP-II Linac, with this project focusing on the 162.5 MHz section. The Reference Line must provide a phase stable source signal while responding to phase changes caused by environmental conditions or system drift. Its RF components will be mounted on aluminum heat plates inside a temperature controlled enclosure to further limit temperature-driven phase changes. To prepare the system for manufacture, the project reviewed component functions and dimensions, developed a computer-aided design (CAD) model, and arranged the hardware to support short cable paths, grounding, fastener access, and maintenance. Several full scale, three dimensional printed prototypes allowed the available components to be mounted and inspected. These fit checks revealed mechanical conflicts and guided revisions to component placement, countersink geometry, labeling, and plate thickness. Electrical characterization was also performed on selected RF hardware to compare its measured behavior with the performance metrics that were set for our design. Overall, the project produced a manufacturable 162.5 MHz layout, physical fit-check prototypes, and documented electrical measurements that support review before metal fabrication. The 325 and 650 MHz layouts remain future work because they require additional minor mechanical changes.

Subedi, Harsheet [Unlisted, US, CA] (ORCID:0009000↗
DOE OSTI2022

Nanoscale Mapping and Defect-Assisted Manipulation of Surface Plasmon Resonances in 2D Bi 2 Te 3 /Sb 2 Te 3 In-Plane Heterostructures

Here, the Bi 2 Te 3 /Sb 2 Te 3 in-plane heterostructure is reported as a low-dimensional tunable chalcogenide well suited as plasmonic building block for the visible-UV spectral range. Electron-driven plasmon excitations of low-dimensional Bi 2 Te 3 /Sb 2 Te 3 are investigated by monochromated electron energy loss spectroscopy spectrum imaging. To resolve the nanoscale spatial distribution of various local plasmonic resonances, singular value decomposition is used to disentangle the spectral data and identify the individual spectral contributions of various corner, edge, and face modes. Furthermore, defect-plasmon interactions are investigated both for nanoscale intrinsic and thermally induced extrinsic polygonal defects (in situ sublimation). Signature of defect-induced red shift ranging from a several hundreds of millielectronvolts to a few electronvolts, broadening of various plasmon response, together with selective enhancement and significant variations in their intensity are detected. This study highlights the presence of a heterointerface and identifies defects as physical tuning pathways to modulate the plasmonic response over a broad spectral range. Finally, the experimental observations are compared qualitatively and validated with numerical simulations using the electron-driven discrete dipole approximation. Low-dimensional Bi 2 Te 3 /Sb 2 Te 3 as a less explored plasmonic system holds great promises as emerging platform for integrated plasmonics. Furthermore, introducing controlled structural defects can open the door for nanoengineering of plasmonic properties in such systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Velocity reconstruction in the era of DESI and Rubin/LSST. II. Realistic samples on the light cone

Reconstructing the galaxy peculiar velocity field from the distribution of large-scale structure plays an important role in cosmology. On one hand, it gives us an insight into structure formation and gravity; on the other, it allows us to selectively extract the kinetic Sunyaev-Zel’dovich (kSZ) effect from cosmic microwave background maps. In this work, we employ high-accuracy synthetic galaxy catalogs on the light cone to investigate how well we can recover the velocity field when utilizing the three-dimensional spatial distribution of the galaxies in a modern large-scale structure experiment such as the Dark Energy Spectroscopic Instrument (DESI) and the Rubin Observatory Legacy Survey of Space and Time. In particular, we adopt the standard technique used in baryon acoustic oscillation analysis for reconstructing the Zel’dovich displacements of galaxies through the continuity equation, which yields a first-order approximation to their large-scale velocities. We investigate variations in the number density, bias, mask, area, redshift noise, and survey depth, as well as modifications to the settings of the standard reconstruction algorithm. Since our main goal is to provide guidance for planned kSZ analysis between DESI and the Atacama Cosmology Telescope, we apply velocity reconstruction to a faithful representation of DESI spectroscopic and photometric targets. We report the cross-correlation coefficient between the reconstructed and the true velocities along the line of sight. For the DESI Y1 spectroscopic survey, we expect the correlation coefficient to be r ≈ 0.64, while for a photometric survey with δ z /(1+z) = 0.02, as is approximately the case for the Legacy Survey used in the target selection of DESI galaxies, r shrinks by half to r ≈ 0.31. Here, we hope the results in this paper can be used to inform future kSZ stacking studies and other velocity reconstruction analyses planned with the next generation of cosmology experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Strongly localized modes in one-dimensional defect-free magnonic quasicrystals

Signal storage in magnonic quasicrystals using a slow spin-wave mode, rather than the quasinormal mode of traditional periodic magnonic crystals, is proposed, which is analogous to the slow light mode in the field of optics. Compared to traditional materials, richer and more wavelength-selective sharp resonances are achieved using the quasicrystals with a fewer number of layers, because of the peculiar fractal transmission spectra of quasicrystals. The number of sharp resonance and the quality factor for the sharp resonances in the transmission spectra also increases as the generation order of the magnonic quasicrystal increases. This generic nature allows the storage of signals using spin wave, for a wide range of quasiperiodic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Switchable geometric frustration in an artificial-spin-ice–superconductor heterosystem

Geometric frustration emerges when local interaction energies in an ordered lattice structure cannot be simultaneously minimized, resulting in a large number of degenerate states. The numerous degenerate configurations may lead to practical applications in microelectronics(1), such as data storage, memory and logic(2). However, it is difficult to achieve very high degeneracy, especially in a two-dimensional system(3,4). Here, we showcase in situ controllable geometric frustration with high degeneracy in a two-dimensional flux-quantum system. We create this in a superconducting thin film placed underneath a reconfigurable artificial-spin-ice structure(5). The tunable magnetic charges in the artificial-spin-ice strongly interact with the flux quanta in the superconductor, enabling switching between frustrated and crystallized flux quanta states. The different states have measurable effects on the superconducting critical current profile, which can be reconfigured by precise selection of the spin-ice magnetic state through the application of an external magnetic field. We demonstrate the applicability of these effects by realizing a reprogrammable flux quanta diode. The tailoring of the energy landscape of interacting 'particles' using artificial-spin-ices provides a new paradigm for the design of geometric frustration, which could illuminate a path to control new functionalities in other material systems, such as magnetic skyrmions(6), electrons and holes in two-dimensional materials(7,8), and topological insulators(9), as well as colloids in soft materials(10-13).

Wang, Yong-Lei (ORCID:0000000303917757)↗