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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules

Abstract Materials simulations involving strongly correlated electrons pose fundamental challenges to state‐of‐the‐art electronic structure methods but are hypothesized to be the ideal use case for quantum computing algorithms. To date, no quantum computer has simulated a molecule of a size and complexity relevant to real‐world applications, despite the fact that the variational quantum eigensolver (VQE) algorithm can predict chemically accurate total energies. Nevertheless, because of the many applications of moderately sized, strongly correlated systems, such as molecular catalysts, the successful use of the VQE stands as an important waypoint in the advancement toward useful chemical modeling on near‐term quantum processors. In this paper, we take a significant step in this direction. We lay out the steps, write, and run parallel code for an (emulated) quantum computer to compute the bond dissociation curves of the TiH, LiH, NaH, and KH diatomic hydride molecules using the VQE. TiH was chosen as a relatively simple chemical system that incorporates d orbitals and strong electron correlation. Because current VQE implementations on existing quantum hardware are limited by qubit error rates, the number of qubits available, and the allowable gate depth, recent studies using it have focused on chemical systems involving s and p block elements. Through VQE + UCCSD calculations of TiH, we evaluate the near‐term feasibility of modeling a molecule with d‐orbitals on real quantum hardware. We demonstrate that the inclusion of d‐orbitals and the use of the UCCSD ansatz, which are both necessary to capture the correct TiH physics, dramatically increase the cost of this problem. We estimate the approximate error rates necessary to model TiH on current quantum computing hardware using VQE + UCCSD and show them to likely be prohibitive until significant improvements in hardware and error correction algorithms are available.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange

Electronic structure calculations based on density functional theory (DFT) have successfully predicted numerous ground-state properties of a variety of molecules and materials. However, exchange and correlation functionals currently used in the literature, including semilocal and hybrid functionals, are often inaccurate to describe the electronic properties of heterogeneous solids, especially systems composed of building blocks with large dielectric mismatch. Here, in this study, we present a dielectric-dependent range-separated hybrid functional, screened-exchange range-separated hybrid (SE-RSH), for the investigation of heterogeneous materials. We define a spatially dependent fraction of exact exchange inspired by the static Coulomb-hole and screened-exchange (COHSEX) approximation used in many-body perturbation theory, and we show that the proposed functional accurately predicts the electronic structure of several nonmetallic interfaces, three- and two-dimensional, pristine, and defective solids and nanoparticles.

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

Inertia Estimation Under High Penetration of Inverter-based Resources

Many types of renewable energy sources, especially solar and wind generation, are connected to the electric grid through power-electronic-based interfaces (inverters). These inverter-based resources (IBRs) are mechanically decoupled from the grid, which reduces system inertia and thus may compromise its stability and reliability. In this study, we examine the impact of high penetration of IBRs on the power grid’s inertia. To achieve this, we intentionally introduce disturbances into a simulation case study, such as a step load change, to observe and record the system’s frequency responses. This study offers a nuanced understanding of how the integration of IBRs affects grid stability, and it provides essential guidance for future grid management and resilience strategies.

Yadav, Ajay↗
DOE OSTI2023

Experimental Progress in Superconducting Nickelates

The superconducting nickelates were first proposed as potential analogs to the cuprate unconventional superconductors in 1999, but it took twenty years before superconductivity was successfully stabilized in epitaxial thin films. Since then, a flurry of both experimental and theoretical efforts have sought to understand the similarities and differences between the two systems and how they manifest in the macroscopic superconducting and normal state properties. Although the nickelates and cuprates indeed share many commonalities within their respective phase diagrams, several notable differences have also emerged, especially regarding their parent compounds, electronic hybridization, and fermiology. Here, we provide a survey of the rapidly developing landscape of layered nickelate superconductors, including recent experimental progress to probe not just the superconducting but also normal state and other ordered phases stabilized in these compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

First principles calculations in support of Pu aging: calculating the effects of lattice imperfections on thermodynamics

Plutonium (Pu) has, in theory, well defined crystal structures: its atoms are arranged in regular spatial patterns. But Pu is radioactive, and as its nuclei decay those regular spatial patterns are interrupted. The interruptions are lattice imperfections, which are known to affect how materials respond to their environment. To adequately model Pu, we need to know which lattice imperfections are present, how they interact with each other, and how they affect the material’s response to its environment. The work presented here aims to use density functional theory (DFT) calculations to begin to answer the latter, in particular, how individual lattice imperfections affect measurable effects including thermal expansion (the change in volume in response to a change in temperature), heat capacity (the amount of thermal energy needed to change a material’s temperature), and elastic moduli (a material’s resistance to applied stresses). Pu poses many computational challenges. The $\textit{f}$ electrons require special attention. Of all the elements, Pu has the largest number of electrons that must be included in the calculations. Thermal effects require calculating the phonons (the lattice vibrations), which for systems containing lattice imperfections demand large, complex computational cells - but computational resources limit the size and complexity. With careful restructuring of how the calculations are performed, all these challenges have been met to enable calculations that provide insight into how lattice imperfections affect Pu’s response to its environment. Reported here are the computational challenges and the advances developed to meet them, along with the first results showing the strong effect that one prototype lattice imperfection (an interstitial Pu atom in a delta-phase Pu lattice) has on Pu’s response to its environment.

36 MATERIALS SCIENCE↗
NASA NTRS1978

Digital Fly-By-Wire Flight Control Validation Experience

The experience gained in digital fly-by-wire technology through a flight test program being conducted by the NASA Dryden Flight Research Center in an F-8C aircraft is described. The system requirements are outlined, along with the requirements for flight qualification. The system is described, including the hardware components, the aircraft installation, and the system operation. The flight qualification experience is emphasized. The qualification process included the theoretical validation of the basic design, laboratory testing of the hardware and software elements, systems level testing, and flight testing. The most productive testing was performed on an iron bird aircraft, which used the actual electronic and hydraulic hardware and a simulation of the F-8 characteristics to provide the flight environment. The iron bird was used for sensor and system redundancy management testing, failure modes and effects testing, and stress testing in many cases with the pilot in the loop. The flight test program confirmed the quality of the validation process by achieving 50 flights without a known undetected failure and with no false alarms.

Szalai, K. J.↗
NASA NTRS1977

An active nutation damper for spacecraft

An active nutation damping device, consisting of an angular accelerometer, a dc-motor-driven flywheel, and associated electronics, was developed for spacecraft use. This damping system was used on the LAGEOS spacecraft, launched May 4, 1976, to control nutation buildup during the long coast period (approximately 75 minutes) after the third stage separation. Of the many electrical and mechanical design choices involved, the use of an angular rather than linear accelerometer offers some advantages. There are some problems of adapting the angular accelerometer to spacecraft use. The damper package was evaluated and proven on a three-axis gas-bearing simulator that duplicated the LAGEOS spacecraft critical flight dynamics. A failure analysis of the damper assembly was performed.

Abercrombie, R. A.↗
NASA NTRS1982

High voltage distribution and grounding in high power spacecraft

Many space missions proposed for the time period from 1985 to 2000 will require large spacecraft to support the onboard loads. In some cases, large electrical power systems will be needed to supply the electrical/electronic equipment loads. These electronic systems will be used for communications, radar, and experimental equipment for aid to earth's overcrowded communication systems, exploration of new energy resources, space exploration, and eventually to supplement terrestrial electric power utilities. For the near term (1985-1990), some of these systems have power levels to 50 kW. The long-term programs, 1990 to post-2000, could possibly have demands in the order of multimegawatts. The problems which have to be solved to construct the required high-voltage power supply systems are considered. Data and conceptual designs generated are found to indicate that grounding and bonding for high power systems can be accomplished in spacecraft by using either manual or automatic joining of the structural members.

Dunbar, W. G.↗
NASA NTRS1989

Temperature control and calibration issues in the growth, processing and characterization of electronic materials

The temperature control and calibration issues encountered in the growth, processing, and characterization of electronic materials are summarized. The primary problem area is identified as temperature control during epitaxial materials growth. While qualitative thermal measurements are feasible and reproducibility is often achievable within a given system, absolute calibration is essentially impossible in many cases, precluding the possibility of portability from one system to another. The procedures utilized for thermal measurements during epitaxial growth are described, and their limitations discussed.

Wilson, B. A.↗
NASA NTRS1991

On two-dimensional relativistic stellar winds

Stellar wind is of great interest, because many of the astrophysical systems possess wind like structures. For a long time only nonrelativistic winds have been studied. However, recently it was proposed by Kennel et al. that the relativistic pulsar wind with the plasma, consisting of electrons and positrons, can be responsible for the observed features of the Crab nebula. The study of Kennel et al. revealed the inconsistency of the assumption of the wind zero temperature with the observational data. It has been shown that only for high relativistic temperatures can high Mach numbers be reached, which allows the possibility of a shock formation. The analysis of Kennel et al. was extended into the 2-D case by using conventional magnetohydrodynamic equations for a relativistic plasma with an isotropic relativistic temperature. The state equation is assumed polytropic.

Gedalin, M. E.↗
NASA NTRS2004

Quantitative Relationships between Photosynthetic, Nitrogen Fixing, and Fermentative H2 Metabolism in a Photosynthetic Microbial Mat

The ultimate potential of any microbial ecosystem to contribute chemically to its environment - and therefore, to impact planetary biogeochemistry or to generate recognizable biosignatures - depends not only on the individual metabolic capabilities of constituent organisms, but also on how those capabilities are expressed through interactions with neighboring organisms. This is particularly important for microbial mats, which compress an extremely broad range of metabolic potential into a small and dynamic system. H2 participates in many of these metabolic processes, including the major elemental cycling processes of photosynthesis, nitrogen fixation, sulfate reduction, and fermentation, and may therefore serve as a mediator of microbial interactions within the mat system. Collectively, the requirements of energy, electron transfer, and biomass element stoichiometry suggest quantitative relationships among the major element cycling processes, as regards H2 metabolism We determined experimentally the major contributions to 32 cycling in hypersaline microbial mats from Baja California, Mexico, and compared them to predicted relationships. Fermentation under dark, anoxic conditions is quantitatively the most important mechanism of H2 production, consistent with expectations for non-heterocystous mats such as those under study. Up to 16% of reducing equivalents fixed by photosynthesis during the day may be released by this mechanism. The direct contribution of nitrogen fixation to H2 production is small in comparison, but this process may indirectly stimulate substantial H2 generation, by requiring higher rates of fermentation. Sulfate reduction, aerobic consumption, diffusive and ebulitive loss, and possibly H2-based photoreduction of CO2 serve as the principal H2 sinks. Collectively, these processes interact to create an orders-of-magnitude daily variation in H2 concentrations and fluxes, and thereby in the oxidation-reduction potential that is imposed on microbial processes occuring within the mat matrix.

Hoehler, Tori M.↗
NASA NTRS1963

Selected Welding Techniques

Marshall Space Flight Center specifications for welding large, single tank boosters are rather stringent, calling for no undercutting, no cracking, complete fusion, and a relatively small amount of porosity. In order to maintain design tolerances it is necessary to rely on electronic positioning controls to keep the torch on the joint to be welded. When tests of certain available systems proved conclusively that they were not adequate, Marshall personnel set out on their own development programs. The problems were many but the results were gratifying. It is believed that proximity and seam tracking controls adequate for most anticipated applications are now on hand.

Source record↗
NASA NTRS2017

An Automaton Rover Enabling Long Duration In-Situ Science in Extreme Environments

The Automaton Rover for Extreme Environments (AREE) is a NASA Innovative Advanced Concept (NIAC) funded study focused on enabling long duration science on Venus by replacing vulnerable electronics with an entirely mechanical design. By utilizing high temperature alloys, the rover would survive on the surface of Venus for weeks if not months. The rover concept harvests wind energy using a turbine and stores it in a constant force spring. The mobility system would be guided by a mechanical computer and logic system, programed to carry out the mission. It would collect basic science data such as wind speed, temperature, and seismic events. Communicating the data back to Earth is the most challenging aspect of the system design with multiple options being explored in a trade: a simple electronic high temperature transponder, a retroreflector target or inscribing phonograph style records to be launched via a balloon to a high altitude drone capable of transmitting the data back to Earth. AREE is not only a new exciting in-situ rover concept, but also a paradigm shift to conducting in-situ science in extreme environments. Traditional extreme environment vehicles collect as many diverse data points as possible in the short period of time before system failure. AREE breaks that trend by exploring what can be done with only a few basic scientific measurements, but recorded over long periods of time. In addition to Venus, the concept can be useful in other extreme environments in the solar system including Mercury, Jupiter's radiation belts, the interiors of gas giants, the mantle of the Earth and volcanoes throughout the solar system.

Parness, Aaron↗
DOE OSTI2021

Development of an Ultrahigh-bandwidth Phase Contrast Imaging System for detection of electron scale turbulence and Gigahertz Radio-Frequency Waves

The study of waves and turbulence is vital to the development of future reactor-grade plasma devices developed in the quest for fusion energy. These fluctuations are responsible for moving heat and particles across the magnetic field, and a predictive understanding of them is needed to achieve the density and temperature required to sustain a plasma fusion reaction. While many techniques have been developed for measuring waves and fluctuations, every measurement method has limitations. There are relatively few techniques for measuring very high frequency fluctuations, such as radio frequency waves injected to heat the plasma, unstable waves driven by suprathermal particles, or short wavelength electrostatic waves driven by electron temperature or density gradients. The present project builds upon the proven phase contrast imaging (PCI) technique to extend the response of the diagnostic by orders of magnitude in frequency and almost a factor of ten in spatial resolution. PCI provides a measurement of electron density based on small angle scattering of a CO-2 laser beam by using optical techniques to render a phase shift as an intensity change on a detector. Due to the telecommunications revolution, technological development by manufacturers has focused on components in the near -infrared, so that high- quality lasers and detectors at 1.55 µm are readily available. Shifting PCI design to a new, shorter wavelength has numerous advantages and challenges. Similar detector performance is available with room-temperature arrays with GHz bandwidth, while the detector arrays for 10.6 µm required liquid nitrogen cooling and were therefore limited to a bandwidth of about 1 MHz. Shifting to a shorter wavelength reduces the angle at which the laser beam scatters off of plasma waves, allowing more such scattered components to pass through the aperture of the vacuum vessel port and be collected by the PCI, which increases the spatial resolution. Concomitant with these benefits, various questions of performance arise. At shorter laser wave- length, the sensitivity to mirror and lens quality is increased, the contribution of the laser to the overall system noise is increased, and the sensitivity to vibrations is increased. The custom optical components at the heart of the PCI technique were required to be properly scaled for the shorter wavelength, so fabrication technologies needed to be explored. This project was designed to show that a low noise, high response PCI system at 1.55 µm could be constructed and operated, and then to quantify potential issues to allow extrapolation to a full-size production system providing physics measurements on a large plasma device. The first stage, producing the custom optical component called a Phase Plate, was successfully achieved using two methods. First, an easily reproduced masking and coating technique was able to produce good phase plates with the required parameters. Second, a nanofabrication technique was found to produce extremely high quality phase plates at a competitive price. The PCI constructed with the new phase plates and 1.55 µm laser was found to provide excellent wavelength measurements with the theoretically expected response. The sensitivity to optical surface quality was found to be in line with previous measurements at 10.6 µm. The observed signal-to-noise ratio was similar to the theoretically expected value. The effect of vibrations on PCI was studied with the first measurement of the effect of beam motion on PCI response and comparison to theory, allowing for a quantitative prediction of the effect of vibrations on a production PCI system and the requirements for improved beam stabilization. PCI is an extremely cost-effective method to provide a low noise, absolutely calibrated measurement of plasma fluctuations across a wide spatial scale. This project has shown that a 1.55 µm PCI using modern techniques and components is less expensive than the 10.6 µm PCI of a few years ago, with the largest savings in phase plate fabrication and the infrared detector array.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

tih_vqe [SWR-23-32]

This software supports the paper, "Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules," published in the International Journal of Quantum Chemistry, whose abstract is as follows: Materials simulations involving strongly correlated electrons pose fundamental challenges to state-of-the-art electronic structure methods but are hypothesized to be the ideal use case for quantum computing. To date, no quantum computer has simulated a molecule of a size and complexity relevant to real-world applications, despite the fact that the variational quantum eigensolver (VQE) algorithm can predict chemically accurate total energies. Nevertheless, because of the many applications of moderately-sized, strongly correlated systems, such as molecular catalysts, the successful use of the VQE stands as an important waypoint in the advancement toward useful chemical modeling on near-term quantum processors. In this paper, we take a significant step in this direction. We lay out the steps, write, and run parallel code for an (emulated) quantum computer to compute the bond dissociation curves of the TiH, LiH, NaH, and KH diatomic hydride molecules using VQE. TiH was chosen as a relatively simple chemical system that incorporates d orbitals and strong electron correlation. Because current VQE implementations on existing quantum hardware are limited by qubit error rates, the number of qubits available, and the allowable gate depth, recent studies have focused on chemical systems involving s and p block elements. Through VQE + UCCSD calculations of TiH, we evaluate the near-term feasibility of modeling a molecule with d-orbitals on real quantum hardware. We demonstrate that the inclusion of d-orbitals and the use of the UCCSD ansatz, which are both necessary to capture the correct TiH physics, dramatically increase the cost of this problem. We estimate the approximate error rates necessary to model TiH on current quantum computing hardware using VQE+UCCSD and show them to likely be prohibitive until significant improvements in hardware and error correction algorithms are available.

Graf, Peter↗
NASA NTRS2004

The Gas Chromatograph Mass Spectrometer for the Huygens Probe

Titan is unique in the solar system, the only moon that has a dense atmosphere. The major constituents of the atmosphere, nitrogen and methane, are continuously broken apart by a combination of solar UV, impinging electrons from Saturn s magnetosphere, and a steady flux of cosmic rays. The resulting molecular fragments recombine and form a variety of new species, many of which were detected for the first time by Voyager1 . The ubiquitous, surface- hiding aerosol blanket manifests the existence of still more complex compounds. In addition to hydrocarbons and nitriles, the atmosphere is known to contain CO, CO2 and externally delivered H2O. The Gas Chromatograph Mass Spectrometer (GCMS) on the Huygens Probe will measure the chemical composition of the atmosphere of Titan from 170 Km altitude (approximately 1hPa) to the surface (approximately 1500hPa) and determine the isotope ratios of the major constituents. The GCMS will also analyze gas samples from the Aerosol Collector Pyrolyser (ACP) and may be able to obtain compositional information of several surface materials. The GCMS consists of a quadrupole mass spectrometer (QP) with a secondary electron multiplier ion detector, a three-column gas chromatograph (GC) and an elaborate gas sampling system. The gas sampling system will provide atmospheric samples to the QP for nearly continuous analysis during the Probe descent and batch samples at several altitudes for GC analysis. It also contains a chemical scrubber for noble gas analysis and an enrichment cell for trace constituent enhancement. In addition to the sampling of the atmosphere periodic gas samples, derived from the pyrolysis of aerosols, will be transferred from the ACP to the GCMS for direct QP and full GCMS analysis. The QP can analyze molecular masses from 2 to 141Dalton. The nominal detection threshold is at a mixing ratio of 10E-8. Data rate is 885 bits/sec. The mass of the instrument is 17.3 kg and the energy required for operation during the descent is 110 Watt-hours.

Niemann, H. B.↗
NASA NTRS2015

Sub-GLE Solar Particle Events and the Implications for Lightly-Shielded Systems Flown During an Era of Low Solar Activity

Many of the large space missions must be very rigorous in their designs to reduce risk from radiation damage as much as possible. Some ways of reducing this risk have been to build in multiple redundancies, purchase/develop radiation hardened electronics parts, and plan for worst case radiation environment scenarios. These methods work well for these ambitious missions that can afford the costs associated with these meticulous efforts. However, there have been more small spacecraft and CubeSats with smaller duration missions entering the space arena, which can take some additional risks, but cannot afford to implement all of these risk-reducing methods. Therefore, one way to quantify the radiation exposure risk for these smaller spacecraft would be to investigate the radiation environment pertinent to the mission to better understand these radiation exposures, rather than always designing to the infrequent, worst-case environment. In this study, we have investigated 34 historical solar particle events (1974-2010) that occurred during a time period when the sun spot number (SSN) was less than 30. These events contain Ground Level Events (GLE), sub-GLEs, and sub-sub-GLEs(sup 1-3). GLEs are extremely energetic solar particle events (SPEs) having proton energies often extending into the several GeV range and producing secondary particles in the atmosphere, mostly neutrons, observed with ground station neutron monitors. Sub-GLE events are less energetic, extending into the several hundred MeV range, but without producing detectable levels of secondary atmospheric particles. Sub-sub GLEs are even less energetic with an observable increase in protons at energies greater than 30 MeV, but no observable proton flux above 300 MeV. The spectra for these events were fitted using a double power law fit in particle rigidity, called the Band fit method. The differential spectra were then input into the NASA Langley Research Center HZETRN 2005, which is a high-energy particle transport/dose code, to determine the dose in various thicknesses of aluminum, representing the spacecraft. This paper will detail the absorbed dose results of each of these environments, as well as analyze the data to better understand the doses over small thicknesses that are more relevant to small spacecraft and satellites, such as CubeSats. In addition, we will discuss the implications of these data and provide some recommendations that may be useful to spacecraft designers of these smaller spacecraft/CubeSat-type missions.

Atwell, William↗
NASA NTRS1996

An optimal user-interface for EPIMS database conversions and SSQ 25002 EEE parts screening

The Electrical, Electronic, and Electromechanical (EEE) Parts Information Management System (EPIMS) database was selected by the International Space Station Parts Control Board for providing parts information to NASA managers and contractors. Parts data is transferred to the EPIMS database by converting parts list data to the EP1MS Data Exchange File Format. In general, parts list information received from contractors and suppliers does not convert directly into the EPIMS Data Exchange File Format. Often parts lists use different variable and record field assignments. Many of the EPES variables are not defined in the parts lists received. The objective of this work was to develop an automated system for translating parts lists into the EPIMS Data Exchange File Format for upload into the EPIMS database. Once EEE parts information has been transferred to the EPIMS database it is necessary to screen parts data in accordance with the provisions of the SSQ 25002 Supplemental List of Qualified Electrical, Electronic, and Electromechanical Parts, Manufacturers, and Laboratories (QEPM&L). The SSQ 2S002 standards are used to identify parts which satisfy the requirements for spacecraft applications. An additional objective for this work was to develop an automated system which would screen EEE parts information against the SSQ 2S002 to inform managers of the qualification status of parts used in spacecraft applications. The EPIMS Database Conversion and SSQ 25002 User Interfaces are designed to interface through the World-Wide-Web(WWW)/Internet to provide accessibility by NASA managers and contractors.

Watson, John C.↗