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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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Spin Solar Cell Phenomenon on a Single-Molecule Magnet (SMM) Impacted CoFeB-Based Magnetic Tunnel Junctions

The single-molecule magnet (SMM) is demonstrated here to transform conventional magnetic tunnel junctions (MTJs), a memory device used in present-day computers, into solar cells. For the first time, we demonstrated an electronic spin-dependent solar cell effect on an SMM-transformed MTJ under illumination from unpolarized white light. We patterned cross-junction-shaped devices to form a CoFeB/MgO/CoFeB-based MTJ. The MgO barrier thickness at the intersection between the two exposed junction edges was less than the SMM extent, which enabled the SMM molecules to serve as channels to conduct spin-dependent transport. The SMM channels yielded a region of long-range magnetic ordering around these engineered molecular junctions. Our SMM possessed a hexanuclear [Mn 6 (μ 3 -O) 2 (H 2 N-sao) 6 (6-atha) 2 (EtOH) 6 ] [H 2 N-saoH = salicylamidoxime, 6-atha = 6-acetylthiohexanoate] complex and thioesters end groups to form bonds with metal films. SMM-doped MTJs were shown to exhibit a solar cell effect and yielded ≈80 mV open-circuit voltage and ≈10 mA/cm 2 saturation current density under illumination from one sun equivalent radiation dose. A room-temperature Kelvin Probe AFM (KPAFM) study provided direct evidence that the SMM transformed the electronic properties of the MTJ’s electrodes over a lateral area in excess of several thousand times larger in extent than the area spanned by the molecular junctions themselves. As a result, the decisive factor in observing this spin-photovoltaic effect is the formation of SMM spin channels between the two different ferromagnetic electrodes, which in turn is able to catalyze the long-range transformation in each electrode around the junction area.

14 SOLAR ENERGY↗
DOE OSTI2020

Fast transformations between configuration state function and Slater determinant bases for direct configuration interaction

A hybrid configuration state function (CSF) and Slater determinant (SD) basis full configuration interaction (CI) program was developed to simultaneously take advantage of fast SD basis algorithms for σ = Hc formation and the smaller CI vector length and more robust convergence offered by a CSF basis. Graphical processing unit acceleration of the direct CSF-SD and SD-CSF basis transformation algorithms ensures that the combined transformation time per iteration relative to σ formation is small (~15%). In addition to the obvious benefits of reducing the memory footprint of the CI vector, additional computational savings are demonstrated that rely directly on the size of the CI basis, in one particular case reducing the CI time-to-solution of a HF-CAS-(16,16)-CI/6-31G calculation of ethylene from 1954.79 s to 956 s by using a CSF basis, a 2.0× speedup.

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

Design of experiments to spectroscopically characterize radiation flow in stochastic media

Precise characterization of experimental radiation flow is required to validate the high energy density physics models, numerical methods, and codes that are used to simulate radiation-hydrodynamics phenomena such as thermal radiation transport in stochastic media. The Cassio code is used to simulate thermal radiation flow through inhomogeneous, stochastic-media-foam configurations containing optically thick clumps dispersed within an optically thin background aerogel. Cassio can model small inhomogeneous problems directly, but most problems require approximations to meet computer limitations on run-times and memory usage. Various examples of these approximations are methods that produce, in one calculation, an ensemble-averaged solution and associated standard deviation; reduced spatial dimensionality with approximate geometries; and full material homogenization with no geometric detail. Cassio simulations are used to design experiments at the OMEGA-60 Laser Facility that can measure the radiation flow using the spatially resolved COAX absorption spectroscopy diagnostic. The experimental platforms flow radiation through foam targets ranging from a background-only aerogel, to a single configuration of a specified stochastic medium, to a fully homogenized foam of the background and clump materials. Under constant total clump mass, larger clumps (here, larger than 10 μm diameter) will mix more slowly with the background such that the bulk radiation flow is faster than it would be in a fully homogenized material. The COAX platform can be used to infer temperature and density profiles in both the background material and clumps, simultaneously, and therefore to differentiate radiation flow in a range of stochastic and homogeneous media.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Machine Learning-Enabled Image Classification for Automated Electron Microscopy

Abstract Traditionally, materials discovery has been driven more by evidence and intuition than by systematic design. However, the advent of “big data” and an exponential increase in computational power have reshaped the landscape. Today, we use simulations, artificial intelligence (AI), and machine learning (ML) to predict materials characteristics, which dramatically accelerates the discovery of novel materials. For instance, combinatorial megalibraries, where millions of distinct nanoparticles are created on a single chip, have spurred the need for automated characterization tools. This paper presents an ML model specifically developed to perform real-time binary classification of grayscale high-angle annular dark-field images of nanoparticles sourced from these megalibraries. Given the high costs associated with downstream processing errors, a primary requirement for our model was to minimize false positives while maintaining efficacy on unseen images. We elaborate on the computational challenges and our solutions, including managing memory constraints, optimizing training time, and utilizing Neural Architecture Search tools. The final model outperformed our expectations, achieving over 95% precision and a weighted F-score of more than 90% on our test data set. This paper discusses the development, challenges, and successful outcomes of this significant advancement in the application of AI and ML to materials discovery.

Materials Science↗
DOE OSTI2023

Polaron-induced metal-to-insulator transition in vanadium oxides from density functional theory calculations

Vanadium oxides have been extensively studied as phase-change memory units in artificial synapses for neuromorphic computing due to their metal-insulator transitions (MIT) at or near room temperature. Recently, injection of charge carriers into vanadium oxides, e.g., via optically via a heterostructure, has been proposed as an alternative switching mechanism and also potentially as a means to tune the MIT temperature. In this study, we explore the formation of small polarons in the low temperature (LT) insulating phases for V 3 O 5 ,VO 2 , and V 2 O 3 , and the barriers to their migration using density functional theory calculations. We find that V 3 O 5 exhibits very low hole and electron polaron migration barriers (<100 meV) compared to V 2 O 3 and VO 2 , leading to much higher estimated polaronic conductivity. We also link the relative migration barriers to the amount of distortion that has to travel when the polaron migrate from one site to another. Polarons in V 3 O 5 also have smaller binding energies to vanadium and oxygen vacancy defects. Furthermore, these results suggest that the triggering of the MIT via injection of charge carriers are due to the formation of small polarons that can migrate rapidly through the crystal.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Distributed Many-to-Many Protein Sequence Alignment using Sparse Matrices

Identifying similar protein sequences is a core step in many computational biology pipelines such as detection of homologous protein sequences, generation of similarity protein graphs for downstream analysis, functional annotation, and gene location. Performance and scalability of protein similarity search have proven to be a bottleneck in many bioinformatics pipelines due to increase in cheap and abundant sequencing data. This work presents a new distributed-memory software PASTIS. PASTIS relies on sparse matrix computations for efficient identification of possibly similar proteins. We use distributed sparse matrices for scalability and show that the sparse matrix infrastructure is a great fit for protein similarity search when coupled with a fully-distributed dictionary of sequences that allow remote sequence requests to be fulfilled. Our algorithm incorporates the unique bias in amino acid sequence substitution in search without altering basic sparse matrix model, and in turn, achieves ideal scaling up to millions of protein sequences.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Reconfigurable perovskite nickelate electronics for artificial intelligence

Reconfigurable devices offer the ability to program electronic circuits on demand. Here, in this work, we demonstrated on-demand creation of artificial neurons, synapses, and memory capacitors in post-fabricated perovskite NdNiO 3 devices that can be simply reconfigured for a specific purpose by single-shot electric pulses. The sensitivity of electronic properties of perovskite nickelates to the local distribution of hydrogen ions enabled these results. With experimental data from our memory capacitors, simulation results of a reservoir computing framework showed excellent performance for tasks such as digit recognition and classification of electrocardiogram heartbeat activity. Using our reconfigurable artificial neurons and synapses, simulated dynamic networks outperformed static networks for incremental learning scenarios. The ability to fashion the building blocks of brain-inspired computers on demand opens up new directions in adaptive networks.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

ECP-ExaGraph/Submodular-b-matching

A b-MATCHING is a subset of edges M such that at most b(v) edges in M are incident on each vertex v, where b(v) is specified. We present a distributed-memory parallel algorithm, b-SUITOR, that computes a b-MATCHING with more than half the maximum weight in a graph with weights on the edges

Ferdous, S M↗
DOE OSTI2020

Xyce Parallel Electronic Simulator Users' Guide (V.7.1)

This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been designed as a SPICE-compatible, high-performance analog circuit simulator, and has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability over the current state-of-the-art in the following areas: 1) Capability to solve extremely large circuit problems by supporting large-scale parallel computing platforms (up to thousands of processors). This includes support for most popular parallel and serial computers. 2) A differential-algebraic-equation (DAE) formulation, which better isolates the device model package from solver algorithms. This allows one to develop new types of analysis without requiring the implementation of analysis-specific device models. 3) Device models that are specifically tailored to meet Sandia's needs, including some radiation-aware devices (for Sandia users only). 4) Object-oriented code design and implementation using modern coding practices. Xyce is a parallel code in the most general sense of the phrase a message passing parallel implementation which allows it to run efficiently a wide range of computing platforms. These include serial, shared-memory and distributed-memory parallel platforms. Attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows.

42 ENGINEERING↗
NASA NTRS1975

Interactive digital image manipulation system

The system is designed for manipulation, analysis, interpretation, and processing of a wide variety of image data. LANDSAT (ERTS) and other data in digital form can be input directly into the system. Photographic prints and transparencies are first converted to digital form with an on-line high-resolution microdensitometer. The system is implemented on a Hewlett-Packard 3000 computer with 128 K bytes of core memory and a 47.5 megabyte disk. It includes a true color display monitor, with processing memories, graphics overlays, and a movable cursor. Image data formats are flexible so that there is no restriction to a given set of remote sensors. Conversion between data types is available to provide a basis for comparison of the various data. Multispectral data is fully supported, and there is no restriction on the number of dimensions. In this way multispectral data collected at more than one point in time may simply be treated as a data collected with twice (three times, etc.) the number of sensors. There are various libraries of functions available to the user: processing functions, display functions, system functions, and earth resources applications functions.

Henze, J.↗
NASA NTRS1975

Shuttle avionics system

The avionics system of the Space Shuttle is designed in a fail operational/fail safe architecture. The guidance, navigation and control system is implemented, through the onboard Orbiter digital computers. Guidance, navigation and control sensors are triplex, while the flight control effectors are mechanized either in load sharing or quad structure. Two sets of basic flight instruments and controls are provided along with electronic interfaces to allow for multiple selection of input destination and display source selection. Communications, tracking and instrumentation subsystems are mechanized as a dual hardware design for key operational elements. The data processing system allows for quad, triplex, dual or single computer operation. The power distribution subsystem provides a triple bus system with appropriate tie elements. A functional description is given of the computer system, the data bus, the mass memory unit, the multiplexer/demultiplexer and the CRT display system.

Gardiner, R. A.↗
NASA NTRS1982

Computer program for post-flight evaluation of the control surface response for an attitude controlled missile

A FORTRAN IV coded computer program is presented for post-flight analysis of a missile's control surface response. It includes preprocessing of digitized telemetry data for time lags, biases, non-linear calibration changes and filtering. Measurements include autopilot attitude rate and displacement gyro output and four control surface deflections. Simple first order lags are assumed for the pitch, yaw and roll axes of control. Each actuator is also assumed to be represented by a first order lag. Mixing of pitch, yaw and roll commands to four control surfaces is assumed. A pseudo-inverse technique is used to obtain the pitch, yaw and roll components from the four measured deflections. This program has been used for over 10 years on the NASA/SCOUT launch vehicle for post-flight analysis and was helpful in detecting incipient actuator stall due to excessive hinge moments. The program is currently set up for a CDC CYBER 175 computer system. It requires 34K words of memory and contains 675 cards. A sample problem presented herein including the optional plotting requires eleven (11) seconds of central processor time.

Knauber, R. N.↗
NASA NTRS1987

Simplified solution for a class of fading memory filters

A fading memory filter is a least squares estimator (LSE) that applies an exponentially decaying weight to past measurements. When compared with a standard Kalman filter, its key advantages are asymptotic stability and reduced sensitivity to modeling errors. This paper derives a simple solution for a class of fading memory filters, resulting in a reduction in computational complexity. Steady state filter solutions are obtained for second- and third-order filters used in a global positioning system (GPS) receiver for high dynamic vehicles.

Statman, Joseph I.↗
NASA NTRS1988

High-Speed Multiprocessing For Engine Simulation

Parallel microprocessors have computational power and speed for realistic simulations. Interactive information bus links front-end processor and computational processors. Real-time information bus links real-time extension processor and pre-processors. Computational processor and preprocessor communicate through shared memory. System used to simulate small turboshaft engine to demonstrate potential of multiprocessing in such applications. Real-time simulations aid development of new digital engine controls enabling testing of hardware and software under realistic conditions.

Milner, Edward J.↗
NASA NTRS1988

Grid embedding technique using Cartesian grids for Euler solutions

Grid-embedding techniques are presently applied to the solutions of the Euler equations on Cartesian grids for the NACA 0012 airfoil and the multielement SKF1.1 airfoil at transonic speeds. Based on comparisons with solutions on fine grids, it is shown that the present scheme, when used in conjunction with the Runge-Kutta time-stepping scheme as well as Cartesian grids, yields reduced memory requirements and a substantial reduction in computational time, without loss of accuracy.

Micheltree, R. A.↗
NASA NTRS1988

Development of a high-speed H-alpha camera system for the observation of rapid fluctuations in solar flares

A solid-state digital camera was developed for obtaining H alpha images of solar flares with 0.1 s time resolution. Beginning in the summer of 1988, this system will be operated in conjunction with SMM's hard X-ray burst spectrometer (HXRBS). Important electron time-of-flight effects that are crucial for determining the flare energy release processes should be detectable with these combined H alpha and hard X-ray observations. Charge-injection device (CID) cameras provide 128 x 128 pixel images simultaneously in the H alpha blue wing, line center, and red wing, or other wavelength of interest. The data recording system employs a microprocessor-controlled, electronic interface between each camera and a digital processor board that encodes the data into a serial bitstream for continuous recording by a standard video cassette recorder. Only a small fraction of the data will be permanently archived through utilization of a direct memory access interface onto a VAX-750 computer. In addition to correlations with hard X-ray data, observations from the high speed H alpha camera will also be correlated and optical and microwave data and data from future MAX 1991 campaigns. Whether the recorded optical flashes are simultaneous with X-ray peaks to within 0.1 s, are delayed by tenths of seconds or are even undetectable, the results will have implications on the validity of both thermal and nonthermal models of hard X-ray production.

Kiplinger, Alan L.↗
NASA NTRS1988

An exact, closed-form expression of the integral chord-length distribution for the calculation of single-event upsets induced by cosmic rays

This paper presents a derivation of an exact closed-form expression of the integral chord-length distribution for the calculation of single-event upsets (SEUs) in an electronic memory cell, caused by cosmic rays. Results computed for two rectangular parallelepipeds using this exact expression are compared with those computed with Bradford's (1979) semiexact expression of C(x). It is found that the values of C(x) are identical for x equal or smaller than b but are vastly different for x greater than b. Moreover, while C(x) of Bradford gives reasonably accurate values of SEU rate for certain sets of computational parameters, it gives values more than 10 times larger than the correct values for other sets of parameters.

Luke, Keung L.↗