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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Effects of surface vacancy-adatom pair formation on PFC tungsten surface morphological response

Abstract We report a simulation study of the effect of He-irradiation-induced surface vacancy-adatom pair formation on the surface morphological evolution of plasma-facing component (PFC) tungsten and examine a number of factors that impact such evolution. Our analysis is based on self-consistent dynamical simulations according to an atomistically-informed, continuum-scale surface evolution model that has been developed following a hierarchical multiscale modeling strategy and can access the spatiotemporal scales of relevance to fuzz formation. The model accounts for the flux of surface adatoms generated as a result of the surface vacancy-adatom pair formation effect upon He implantation, which contributes to the anisotropic growth of surface nanostructural features due to the different rates of adatom diffusion along and across step edges of islands on the tungsten surface. We have carried out atomic-scale computations of optimal diffusion pathways along and across island step edges on the W(110) surface and calculated Ehrlich–Schwoebel (ES) barriers in adatom diffusion along and across such step edges. This aspect of surface adatom diffusion contributes to anisotropic surface atomic fluxes, terrace and step diffusive currents, and has been incorporated into our PFC surface evolution model, which predicts the formation of preferentially aligned nanoridge stripe patterns on the PFC surface. We establish that these anisotropic diffusive currents accelerate nanotendril growth on the PFC surface and the onset of surface nanostructure pattern formation. We also explore systematically the dependence of the PFC surface morphological response on the surface temperature and He ion incident flux, characterize in detail the resulting surface topographies and growth kinetics, and compare the predicted surface morphologies with experimental observations. Our simulation predictions for the emerging surface nanostructure patterns under certain plasma exposure conditions are consistent with experimental findings in the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unveiling Hidden Shake-Up Features in the Uranyl M 4 -Edge Spectrum

The M 4,5 -edge high energy resolution X-ray absorption near-edge structure (HR-XANES) spectra of actinyls offer valuable insights into the electronic structure and bonding properties of heavy-element complexes. To conduct a comprehensive spectral analysis, it is essential to employ computational methods that accurately account for relativistic effects and electron correlation. In this work, we utilize variational relativistic multireference configurational interaction methods to compute and analyze the X-ray M 4 -edge absorption spectrum of uranyl. By employing these advanced computational techniques, we achieve excellent agreement between the calculated spectral features and experimental observations. Moreover, the calculations unveil significant shake-up features, which arise from the intricate interplay between strongly correlated 3d core-electron and ligand excitations. This research provides important theoretical insights into the spectral characteristics of heavy-element complexes. Furthermore, it establishes the foundation for utilizing M 4,5 -edge spectroscopy as a means to investigate the chemical activities of such complexes. By leveraging this technique, we can gain a deeper understanding of the bonding behavior and reactivity of heavy-element compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A constrained-transport embedded boundary method for compressible resistive magnetohydrodynamics

Motivated by the increased interest in pulsed-power magneto-inertial fusion devices in recent years, we present a method for implementing an arbitrarily shaped embedded boundary on a Cartesian mesh while solving the equations of compressible resistive magnetohydrodynamics. The method is built around a finite volume formulation of the equations in which a Riemann solver is used to compute fluxes on the faces between grid cells, and a face-centered constrained transport formulation of the induction equation. The small time step problem associated with the cut cells is avoided by always computing fluxes on the faces and edges of the Cartesian mesh. We extend the method to model a moving interface between two materials with different properties using a ghost-fluid approach, and show some preliminary results including shock-wave-driven and magnetically-driven dynamical compressions of magnetohydrostatic equilibria. In conclusion, we present a thorough verification of the method and show that it converges at second order in the absence of discontinuities, and at first order with a discontinuity in material properties.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Dendritic Computing with Multigate Ferroelectric Field-Effect Transistors

Although inspired by neuronal systems in the brain, artificial neural networks generally employ point-neurons, which offer computational complexity far less than that of their biological counterparts. Neurons have dendritic arbors that connect to different sets of synapses and offer local nonlinear accumulation – playing a pivotal role in processing and learning. Inspired by this, we propose a novel neuron design based on a multigate ferroelectric field-effect transistor that mimics dendrites. It leverages ferroelectric nonlinearity for local computations within dendritic branches while utilizing the transistor action to generate the neuronal output. The branched architecture enables smaller crossbar arrays in hardware integration, improving efficiency. Using an experimentally calibrated device-circuit-algorithm cosimulation framework, we demonstrate that networks incorporating our dendritic neurons achieve superior performance compared to much larger networks without dendrites (∼ 17× fewer trainable weight parameters). These findings suggest that dendritic hardware can significantly improve computational efficiency and learning capacity of neuromorphic systems optimized for edge applications.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Numerical study of the effects of icing on fixed and rotary wing performance

The sectional and total aerodynamic load characteristics and performance degradation of swept wings and helicopter rotors have been studied using a three-dimensional, compressible Navier-Stokes solver. Correlations of predictions with experimental data for swept wings with and without leading-edge ice formation show the ability of the present computational technique to accurately predict both the distributed surface pressures and integrated sectional loads. The leading-edge flow separation and reattachment on the wing surface associated with the leading-edge ice are also captured well showing a vortex formation and the spanwise migration of the flow inside the separated flow region. In the case of the helicopter rotors in hover, the rotor thrust loss and the torque penalties due to the leading-edge ice formation are numerically demonstrated.

Kwon, Oh J.↗
DOE OSTI2021

Tailoring Interfaces in Solid-State Batteries Using Interfacial Thermochemistry and Band Alignment

Solid-state lithium ion batteries have enhanced thermal stability compared to batteries using liquid electrolytes. Although their practical implementation is limited by undesired side reactions between the electrode and electrolyte, different modification strategies have been proposed to stabilize these reactive interfaces. These approaches have been primarily based upon bulk materials properties, however, which may not necessarily be representative of the chemistry at the solid/solid interface. In this work, first principles calculations and X-ray scattering experiments are used to elucidate molecular-level reactivity and develop design principles for tailored interfaces based on surface and interfacial properties. Because of its well-known instability, the interface between the Li metal anode and the lithium lanthanum titanate (LLTO) solid electrolyte is applied as a model system. Density functional theory calculations are used to describe bulk, surface, and interfacial thermochemistry of the Li/LLTO system, and interfacial reconstruction is probed using ab initio molecular dynamics. These simulations of the Li/LLTO interface demonstrate facile decomposition concomitant with reduction of Ti 4+ ions. Based on further insights from computational analysis of the surface band edge positions, La 2 O 3 is proposed as an interlayer coating and is shown to provide an energetic barrier for interfacial charge transfer and decomposition reactions from X-ray reflectivity measurements and theoretical calculations. The findings in this work suggest that design strategies based on surface and interfacial properties can be used to kinetically stabilize electrode/electrolyte interfaces in solid-state batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

π covalency in the halogen bond

Halogen bonds are a highly directional class of intermolecular interactions widely employed in chemistry and chemical biology. This linear interaction is commonly viewed to be analogous to the hydrogen bond because hydrogen bonding models also intuitively describe the σ-symmetric component of halogen bonding. The possibility of π-covalency in a halogen bond is not contemplated in any known models. Here we present evidence of π-covalency being operative in halogen bonds formed between chloride and halogenated triphenylamine-based radical cations. We reach this conclusion through computational analysis of chlorine K-edge X-ray absorption spectra recorded on these halogen bonded pairs. In light of this result, we contend that halogen bonding is better described by analogy to metal coordination bonds rather than hydrogen bonds. Our revised description of the halogen bond suggests that these interactions could be employed to influence the electronic properties of conjugated molecules in unique ways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Towards Cross-Facility Workflows Orchestration through Distributed Automation

Modern science relies on end-to-end workflows that incorporate experimental instruments and utilize edge, cloud, or high-performance computing and storage resources. These components are geographically dispersed across various user facilities and interconnected through high-speed networks. In this paper, we present Zambeze, an automated distributed framework designed to facilitate this new class of cross-facility workflows. Utilizing swarm intelligence principles, Zambeze orchestrates science campaigns by managing distributed autonomous agents. These agents can offer a suite of services, including computing, storage, and data management. We demonstrate the feasibility of Zambeze through a real-world application involving electron microscopy, enhanced with Artificial Intelligence capabilities.

Skluzacek, Tyler↗
NASA NTRS1975

Theoretical effect of modifications to the upper surface of two NACA airfoils using smooth polynomial additional thickness distributions which emphasize leading edge profile and which vary quadratically at the trailing edge

An investigation was conducted on a CDC 7600 digital computer to determine the effects of additional thickness distributions to the upper surface of the NACA 64-206 and 64 sub 1 - 212 airfoils. The additional thickness distribution had the form of a continuous mathematical function which disappears at both the leading edge and the trailing edge. The function behaves as a polynomial of order epsilon sub 1 at the leading edge, and a polynomial of order epsilon sub 2 at the trailing edge. Epsilon sub 2 is a constant and epsilon sub 1 is varied over a range of practical interest. The magnitude of the additional thickness, y, is a second input parameter, and the effect of varying epsilon sub 1 and y on the aerodynamic performance of the airfoil was investigated. Results were obtained at a Mach number of 0.2 with an angle-of-attack of 6 degrees on the basic airfoils, and all calculations employ the full potential flow equations for two dimensional flow. The relaxation method of Jameson was employed for solution of the potential flow equations.

Merz, A. W.↗
NASA NTRS1975

Quantification of geologic lineaments by manual and machine processing techniques

A study was conducted to investigate the effect of operator variability and subjectivity in lineament mapping and to examine methods to minimize or eliminate these problems by use of several machine preprocessing methods. LANDSAT scenes from the Anadarko Basin of Oklahoma and the Colorado Plateau were analyzed as test cases. Four geologists mapped lineaments on an Anadarko Basin scene, using transparencies of MSS bands 4-7, and their results are compared statistically. The total number of fractures mapped by the operators and their average lengths varied considerably, although comparison of lineament directions revealed some consensus. A summary map (785 linears) produced by overlaying the maps generated by the four operators showed that only 0.4% were recognized by all four operators, 4.7% by three, 17.8% by two and 77% by one operator. Two methods of machine aided mapping were tested, both simulating directional filters. One consists of computer (digital) processing of CCTs using edge enhancement algorithms, the other employs a television (analog) scanning of an image transparency which superimposes the original image and one offset in the direction of the scan line.

Podwysocki, M. H.↗
NASA NTRS1980

Asymmetric trailing-edge flows at high Reynolds number

Results from an experimental investigation of asymmetric trailing-edge flows at high Reynolds numbers and subsonic Mach numbers are presented. Measurements include skin friction; surface and flow-field pressures; and mean-velocity, turbulent shear-stress, and turbulent kinetic-energy profiles in the trailing-edge region. Comparisons are made with computed solutions using Reynolds averaged Navier-Stokes and boundary-layer equations; two different turbulence models are used. Two attached flow are considered, one having a moderate adverse pressure gradient and the other a more severe gradient. From the comparisons, an evaluation is made of the predictions for these two pressure-gradient cases. Although the comparisons demonstrate reasonable agreement for the moderate pressure-gradient case, some differences are noted for the severe pressure-gradient case.

Cleary, J. W.↗
NASA NTRS1981

Failure detection and isolation analysis of a redundant strapdown inertial measurement unit

The objective of this study was to define and develop techniques for failure detection and isolation (FDI) algorithms for a dual fail/operational redundant strapdown inertial navigation system are defined and developed. The FDI techniques chosen include provisions for hard and soft failure detection in the context of flight control and navigation. Analyses were done to determine error detection and switching levels for the inertial navigation system, which is intended for a conventional takeoff or landing (CTOL) operating environment. In addition, investigations of false alarms and missed alarms were included for the FDI techniques developed, along with the analyses of filters to be used in conjunction with FDI processing. Two specific FDI algorithms were compared: the generalized likelihood test and the edge vector test. A deterministic digital computer simulation was used to compare and evaluate the algorithms and FDI systems.

Motyka, P.↗
NASA NTRS1991

Structural dynamics division research and technology accomplishments for fiscal year 1990 and plans for fiscal year 1991

The research accomplishments of the Structural Dynamics Division for F.Y. 1991 are presented. The work is discussed in terms of highlights of accomplishments during the past year and plans for the current year as they relate to 5-year plans and the objectives of each technical area. Included is research on unsteady aerodynamics, helicopter rotors, computational fluid dynamics, oscillations of leading edge flaps of a delta wing, and aircraft wing loads.

Wynne, Eleanor C.↗
NASA NTRS1990

Development of high-lift wing modifications for an advanced capability EA-6B aircraft

NASA-Langley has been in a development program aimed at improvements of the EA-6B electronic countermeasures aircraft's maneuvering capabilities; one objective of this effort is the investigation of relatively simple wing design modifications which could yield improved low speed high lift performance with minimum degradation of higher-speed performance. Various two- and three-dimensional low speed and transonic CFD techniques have accordingly been used during the design effort, which involved leading-edge slat and trailing-edge flap contour evaluations by both computation and wind tunnel experiment. Significant low-speed maximum-lift enhancements were obtained without cruise-speed deterioration.

Waggoner, Edgar G.↗
NASA NTRS1991

Energy functions for regularization algorithms

Regularization techniques are widely used for inverse problem solving in computer vision such as surface reconstruction, edge detection, or optical flow estimation. Energy functions used for regularization algorithms measure how smooth a curve or surface is, and to render acceptable solutions these energies must verify certain properties such as invariance with Euclidean transformations or invariance with parameterization. The notion of smoothness energy is extended here to the notion of a differential stabilizer, and it is shown that to void the systematic underestimation of undercurvature for planar curve fitting, it is necessary that circles be the curves of maximum smoothness. A set of stabilizers is proposed that meet this condition as well as invariance with rotation and parameterization.

Delingette, H.↗
NASA NTRS1993

Supersonic vortex breakdown over a delta wing in transonic flow

The effects of freestream Mach number and angle of attack on the leading-edge vortex breakdown due to the terminating shock on a 65-degree, sharp-edged, cropped delta wing are investigated computationally, using the time-accurate solution of the laminar unsteady compressible full Navier-Stokes equations with the implicit upwind flux-difference splitting, finite-volume scheme. A fine O-H grid consisting of 125 x 85 x 84 points in the wrap-around, normal, and axial directions, respectively, is used for all the flow cases. Keeping the Reynolds number fixed at 3.23 x 10 exp 6, the Mach number is varied from 0.85 to 0.9 and the angle of attack is varied from 20 to 24 deg. The results show that, at 20-deg angle of attack, the increase of the Mach number from 0.85 to 0.9 results in moving the location of the terminating shock downstream. The results also show that, at 0.85 Mach number, the increase of the angle of attack from 20 to 24 deg results in moving the location of the terminating shock upstream. The results are in good agreement with the experimental data.

Kandil, Hamdy A.↗
NASA NTRS2007

Optimizations of a Hardware Decoder for Deep-Space Optical Communications

The National Aeronautics and Space Administration has developed a capacity approaching modulation and coding scheme that comprises a serial concatenation of an inner accumulate pulse-position modulation (PPM) and an outer convolutional code [or serially concatenated PPM (SCPPM)] for deep-space optical communications. Decoding of this code uses the turbo principle. However, due to the nonbinary property of SCPPM, a straightforward application of classical turbo decoding is very inefficient. Here, we present various optimizations applicable in hardware implementation of the SCPPM decoder. More specifically, we feature a Super Gamma computation to efficiently handle parallel trellis edges, a pipeline-friendly 'maxstar top-2' circuit that reduces the max-only approximation penalty, a low-latency cyclic redundancy check circuit for window-based decoders, and a high-speed algorithmic polynomial interleaver that leads to memory savings. Using the featured optimizations, we implement a 6.72 megabits-per-second (Mbps) SCPPM decoder on a single field-programmable gate array (FPGA). Compared to the current data rate of 256 kilobits per second from Mars, the SCPPM coded scheme represents a throughput increase of more than twenty-six fold. Extension to a 50-Mbps decoder on a board with multiple FPGAs follows naturally. We show through hardware simulations that the SCPPM coded system can operate within 1 dB of the Shannon capacity at nominal operating conditions.

quadratic polynomial interleaver↗
DOE OSTI2023

Towards Lightweight Data Integration Using Multi-Workflow Provenance and Data Observability

Modern large-scale scientific discovery requires multidisciplinary collaboration across diverse computing facilities, including High Performance Computing (HPC) machines and the Edge-to-Cloud continuum. Integrated data analysis plays a crucial role in scientific discovery, especially in the current AI era, by enabling Responsible AI development, FAIR, Reproducibility, and User Steering. However, the heterogeneous nature of science poses challenges such as dealing with multiple supporting tools, cross-facility environments, and efficient HPC execution. Building on data observability, adapter system design, and provenance, we propose MIDA: an approach for lightweight runtime Multi-workflow Integrated Data Analysis. MIDA defines data observability strategies and adaptability methods for various parallel systems and machine learning tools. With observability, it intercepts the dataflows in the background without requiring instrumentation while integrating domain, provenance, and telemetry data at runtime into a unified database ready for user steering queries. We conduct experiments showing end-to-end multi-workflow analysis integrating data from Dask and MLFlow in a real distributed deep learning use case for materials science that runs on multiple environments with up to 276 GPUs in parallel. We show near-zero overhead running up to 100,000 tasks on 1,680 CPU cores on the Summit supercomputer.

Santos Souza, Renan↗