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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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DOE OSTI2020

ELSI — An open infrastructure for electronic structure solvers

Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Different discretization schemes (basis sets) and different system geometries (finite non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based algorithms, and other reduced scaling methods in between. In this paper, we present recent improvements and developments inside ELSI, mainly covering (1) new solvers connected to the interface, (2) matrix layout and communication adapted for parallel calculations of periodic and/or spin-polarized systems, (3) routines for density matrix extrapolation in geometry optimization and molecular dynamics calculations, and (4) general utilities such as parallel matrix I/O and JSON output. The ELSI interface has been integrated into four electronic structure code projects (DFTB+, DGDFT, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn–Sham density-functional theory and density-functional tight-binding theory, we identify factors that strongly affect the efficiency of the solvers, and propose a decision layer that assists with the solver selection process. As a result, we describe a reverse communication interface encoding matrix-free iterative solver strategies that are amenable, e.g., for use with planewave basis sets.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1979

A distributed system adaptive control strategy

One attitude control device being studied for large spacecraft consists of two counter-rotating rings, each designated as an annular momentum control device (AMCD), that are attached to a spacecraft using several magnetic bearings distributed along the circumference of the rings. For large spacecraft large rings are desirable. Unfortunately, for large rings flexibility is appreciable and it becomes necessary to account for the distributed nature of the rings in the design of the magnetic bearing controllers. Also ring behavior is unpredictably sensitive to ring temperature, spin rate, manufacturing imperfections, and other variables. For that reason a distributed adaptive microcomputer-based control system is being sought for ring stabilization and maneuvering. An original adaptive-control methodology for distributed-parameter systems is detailed and application to spinning ring, i.e., AMCD, stabilization is used as an illustration. The proposed methodology, presented as a step-by-step procedure, combines a lumped-parameter expansion description of distributed parameter systems with a fundamental simultaneous identification and control strategy. Simulations are presented providing preliminary evidence of the capabilities of the proposed procedure.

Johnson, C. R., Jr.↗

NASA NTRS1979

The dual momentum control device for large space systems - An example of distributed system adaptive control

One area in which large space systems require new technology is attitude control. The paper presents an adaptive control philosophy applicable to the control of distributed systems. An adaptive control system is described for stabilization of the flexible modes of a spinning ring. The system consists of a modal decomposition and identification subsystem, a gain adjustment subsystem, and a feedback control subsystem. Simulations are presented illustrating the adaptive capability of the system. The adaptive controller did produce stable results by quickly identifying the parameter differences and adjusting the feedback controller gains.

Montgomery, R. C.↗

DOE OSTI2023

Bayesian experimental design and parameter estimation for ultrafast spin dynamics

Abstract Advanced experimental measurements are crucial for driving theoretical developments and unveiling novel phenomena in condensed matter and materials physics, which often suffer from the scarcity of large-scale facility resources, such as x-ray or neutron scattering centers. To address these limitations, we introduce a methodology that leverages the Bayesian optimal experimental design paradigm to efficiently uncover key quantum spin fluctuation parameters from x-ray photon fluctuation spectroscopy (XPFS) data. Our method is compatible with existing theoretical simulation pipelines and can also be used in combination with fast machine learning surrogate models in the event that real-time simulations are unfeasible. Our numerical benchmarks demonstrate the superior performance in predicting model parameters and in delivering more informative measurements within limited experimental time. Our method can be adapted to many different types of experiments beyond XPFS and spin fluctuation studies, facilitating more efficient data collection and accelerating scientific discoveries.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1972

Advances in measuring techniques for turbine cooling test rigs

Surface temperature distribution measurements for turbine vanes and blades were obtained by measuring the infrared energy emitted by the airfoil. The IR distribution can be related to temperature distribution by suitable calibration methods and the data presented in the form of isotherm maps. Both IR photographic and real time electro-optical methods are being investigated. The methods can be adapted to rotating as well as stationary targets, and both methods can utilize computer processing. Pressure measurements on rotating components are made with a rotating system incorporating 10 miniature transducers. A mercury wetted slip ring assembly was used to supply excitation power and as a signal transfer device. The system was successfully tested up to speeds of 9000 rpm and is now being adapted to measure rotating blade airflow quantities in a spin rig and a research engine.

Pollack, F. G.↗

NASA NTRS2005

Modeling and Development of a Magnetic Bearing Controller for a High Speed Flywheel System

This paper describes a modeling effort used to develop an improved type of magnetic bearing controller, called a modal controller, for use on high speed flywheel systems. The controller design is based on models of the flywheel system, is designed to directly control the natural dynamics of the spinning rotor, and is generic enough to be readily adapted to future flywheel systems. Modeling and development are described for two key controller subsystems: the modal controller subsystem, which allows direct control over the rotor rigid body modes, and the bending mode compensation subsystem, which tracks, and prevents interference from, the rotor bending modes during flywheel operation. Integration of modeling results into the final controller is described and data taken on the NASA Glenn D1 flywheel module during high speed operation are presented and discussed. The improved modal controller described in this paper has been successfully developed and implemented and has been used for regular hands-free operation of the D1 flywheel module up to its maximum operating speed of 60,000 RPM.

Dever, Timothy P.↗

DOE OSTI2021

Integrated structured light architectures

Abstract The structural versatility of light underpins an outstanding collection of optical phenomena where both geometrical and topological states of light can dictate how matter will respond or display. Light possesses multiple degrees of freedom such as amplitude, and linear, spin angular, and orbital angular momenta, but the ability to adaptively engineer the spatio-temporal distribution of all these characteristics is primarily curtailed by technologies used to impose any desired structure to light. We demonstrate a laser architecture based on coherent beam combination offering integrated spatio-temporal field control and programmability, thereby presenting unique opportunities for generating light by design to exploit its topology.

42 ENGINEERING↗

DOE OSTI2022

ACES: Infrastructure As Code. Model Optimization and Performance Capability

Infrastructure as Code (IaC) refers to managing infrastructure (networks, physical/virtual machines, storage, and connection topology) in a descriptive model/language, rather than configuring it manually or using interactive configuration tools. Just like source code can be compiled to generate the same binary code, IaC enables generating the same environment every time it is applied. IaC is a key DevOps practice and is generally used in conjunction with continuous integration (CI) and continuous delivery (CD). In CI, all code changes are merged into a mainline branch and validated multiple times a day as developers check in their changes to the source code. In CD on the other hand, code changes are automatically packaged for a new release-to-production on a regular basis. This typically enables teams to deliver software changes much more quickly and often. Developing and managing the ACES platform using (IaC) is vital for the robust deployment and continued sustainment of this foundational computing capability. IaC and DevOps practices will help us solve many of the common challenges often encountered in developing and maintaining compute infrastructure. First, it will make the provisioning, deployment, and maintenance of the compute infrastructure across multiple environments much more efficient. Second, these processes help make the overall system much more stable by continuously testing new changes as they are introduced to the system. Third, it allows us to be much more confident of the security controls in place since they can be tested as part of the CI process and all new changes can be audited and tracked. Finally, IaC enables the ACES Platform to be adaptable to the emerging technologies due to its ability to spin up different test beds to evaluate and incorporate these technologies. This document addresses common infrastructure-management challenges, describes what happens if they are not addressed, and highlights the value of utilizing IaC to tackle them. Finally, we will provide a high-level overview of the IaC and DevOps practices being utilized by the ACES Platform team.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Characterizing Defect Dynamics in Silicon Carbide Using Symmetry-Adapted Collective Variables and Machine Learning Interatomic Potentials

Silicon carbide (SiC) divacancies are attractive candidates for spin-defect qubits possessing long coherence times and optical addressability. The high activation barriers associated with SiC defect formation and motion pose challenges for their study by first-principles molecular dynamics. In this work, we develop and deploy machine learning interatomic potentials (MLIPs) to accelerate defect dynamics simulations while retaining ab initio accuracy. We employ an active learning strategy comprising symmetry-adapted collective variable discovery and enhanced sampling to compile configurationally diverse training data, calculation of energies and forces using density functional theory (DFT), and training of an E(3)-equivariant MLIP based on the Allegro model. Here, the trained MLIP reproduces DFT-level accuracy in defect transition activation free energy barriers, enables the efficient and stable simulation of multidefect 216-atom supercells, and permits an analysis of the temperature dependence of defect thermodynamic stability and formation/annihilation kinetics to propose an optimal annealing temperature to maximally stabilize VV divacancies.

Computer simulations↗

DOE OSTI2024

Toward Accurate Spin–Orbit Splittings from Relativistic Multireference Electronic Structure Theory

Most nonrelativistic electron correlation methods can be adapted to account for relativistic effects, as long as the relativistic molecular spinor integrals are available, from either a four-, two-, or one-component mean-field calculation. Furthermore, relativistic multireference correlation methods remain a relatively unexplored area, with mixed evidence regarding the improvements brought by perturbative treatments. We report, for the first time, the implementation of state-averaged four-component relativistic multireference perturbation theories to second and third order based on the driven similarity renormalization group (DSRG). With our methods, named 4c-SA-DSRG-MRPT2 and 3, we find that the dynamical correlation included on top of 4c-CASSCF references can significantly improve the spin-orbit splittings in p-block elements and potential energy surfaces when compared to 4c-CASSCF and 4c-CASPT2 results. We further show that 4c-DSRG-MRPT2 and 3 are applicable to these systems over a wide range of the flow parameter, with systematic improvement from second to third order in terms of both improved error statistics and reduced sensitivity with respect to the flow parameter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Classical Preoptimization Approach for ADAPT-VQE: Maximizing the Potential of High-Performance Computing Resources to Improve Quantum Simulation of Chemical Applications

The ADAPT-VQE algorithm is a promising method for generating a compact ansatz based on derivatives of the underlying cost function, and it yields accurate predictions of electronic energies for molecules. In this work, we report the implementation and performance of ADAPT-VQE with our recently developed sparse wave function circuit solver (SWCS) in terms of accuracy and efficiency for molecular systems with up to 52 spin orbitals. The SWCS can be tuned to balance computational cost and accuracy, which extends the application of ADAPT-VQE for molecular electronic structure calculations to larger basis sets and a larger number of qubits. Using this tunable feature of the SWCS, we propose an alternative optimization procedure for ADAPT-VQE to reduce the computational cost of the optimization. Furthermore, by preoptimizing a quantum simulation with a parametrized ansatz generated with ADAPT-VQE/SWCS, we aim to utilize the power of classical high-performance computing in order to minimize the work required on noisy intermediate-scale quantum hardware, which offers a promising path toward demonstrating quantum advantage for chemical applications.

ADAPT-VQE↗

NASA NTRS1979

The dual-momentum control device for large space systems

The dual-momentum control device being studied for large spacecraft consists of two counter-rotating rings, each designated as an annular momentum control device (AMCD). For large rings, flexibility is appreciable and it becomes necessary to account for the distributed nature of the rings in the design of the magnetic bearing controllers. Also, ring behavior is unpredictably sensitive to ring temperature, spin rate, manufacturing imperfections, and other variables. For that reason, an adaptive control system is being sought for ring stabilization and maneuvering. This paper details an original adaptive control methodology for distributed parameter systems and illustrates this technique by application to AMCD stabilization.

Montgomery, R. C.↗

DOE OSTI2020

Size- and temperature-dependent magnetization of iron nanoclusters

In this paper, the magnetic behavior of bcc iron nanoclusters, with diameters between 2 and 8 nm, is investigated by means of spin dynamics simulations coupled to molecular dynamics, using a distance-dependent exchange interaction. Finite-size effects in the total magnetization as well as the influence of the free surface and the surface/core proportion of the nanoclusters are analyzed in detail for a wide temperature range, going beyond the cluster and bulk Curie temperatures. Comparison is made with experimental data and with theoretical models based on the mean-field Ising model adapted to small clusters, and taking into account the influence of low coordinated spins at free surfaces. Our results for the temperature dependence of the average magnetization per atom M (T), including the thermalization of the transnational lattice degrees of freedom, are in very good agreement with available experimental measurements on small Fe nanoclusters. In contrast, significant discrepancies with experiment are observed if the translational degrees of freedom are artificially frozen. The finite-size effects on M (T) are found to be particularly important near the cluster Curie temperature. Simulated magnetization above the Curie temperature scales with cluster size as predicted by models assuming short-range magnetic ordering. Analytical approximations to the magnetization as a function of temperature and size are proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1976

A simultaneous spin/eject mechanism for aerospace payloads

A simultaneous spin/eject mechanism was developed for aerospace applications requiring a compact, passive device which would accommodate payload support and controlled-release functions, and which would provide a highly accurate spin-ejection motion to the payload. The mechanism satisfied the requirements and is adaptable to other deployment applications.

Palmer, G. D.↗

NASA NTRS1992

Characterization of radiation-induced damage in high performance polymers by electron paramagnetic resonance imaging spectroscopy

The potential for long-term human activity beyond the Earth's protective magnetosphere is limited in part by the lack of detailed information on the effectiveness and performance of existing structural materials to shield the crew and spacecraft from highly penetrating space radiations. The two radiations of greatest concern are high energy protons emitted during solar flares and galactic cosmic rays which are energetic ions ranging from protons to highly oxidized iron. Although the interactions of such high-energy radiations with matter are not completely understood at this time, the effects of the incident radiation are clearly expected to include the formation of paramagnetic spin centers via ionization and bond-scission reactions in the molecular matrices of structural materials. Since this type of radiation damage is readily characterized by Electron Paramagnetic Resonance (EPR) spectroscopy, the NASA Langley Research Center EPR system was repaired and brought on-line during the 1991 ASEE term. A major goal of the 1992 ASEE term was to adapt the existing core of the LaRC EPR system to meet the requirements for EPR Imaging--a powerful new technique which provides detailed information on the internal structure of materials by mapping the spatial distribution of unpaired spin density in bulk media. Major impetus for this adaptation arises from the fact that information derived from EPRI complements other methods such as scanning electron microscopy which primarily characterize surface phenomena. The modification of the EPR system has been initiated by the construction of specially designed, counterwound Helmholtz coils which will be mounted on the main EPR electromagnet. The specifications of the coils have been set to achieve a static linear magnetic field gradient of 10 gauss/mm/amp along the principal (Z) axis of the Zeeman field. Construction is also in progress of a paramagnetic standard in which the spin distribution is known in all three dimensions. This sample will be used to assess the linearity of the magnetic field gradient and to ensure authentic image reconstruction. A second major task was to secure the computer capability to enable image reconstruction from projection data generated by the magnetic field gradients. To this end, commercially available and public domain software packages which perform inverse Fourier Transform and convoluted (filtered) back projection functions are being integrated into the existing EPR data processing system.

Suleman, Naushadalli K.↗

NASA NTRS1972

Study to adapt solar electric propulsion to the Pioneer F and G spacecraft

The addition of an electric thrust subsystem to the spin-stabilized Pioneer F and G spacecraft to improve performance capability for certain missions is discussed. The evaluation was performed for the Atlas and Titan launch vehicles with Centaur and TE-364-4 stages and for electric thrust stages of 8- and 5-kw with three 30- and five 15-cm thrusters respectively. The combination of a spinning spacecraft with electric propulsion is a concept only recently evaluated and the penalty from spinning over three-axis stabilized is not as significant as might initally be thought. There are major gains in weight, cost, and reliability, the disadvantages being lower data rate during the thrust phase and less efficient pointing. A variety of missions were evaluated from a solar approach mission into 0.14 AU to a flyby mission of Neptune at approximately 30 AU. Performance improvements were present for all missions evaluated.

Source record↗

NASA NTRS2001

Training Data Optimized and Conditioned to Learn Characteristic Patterns of Vibrating Blisks and Fan Blades

At the NASA Glenn Research Center, we have been training artificial neural networks to interpret the characteristic patterns (see the leftmost image) generated from electronic holograms of vibrating structures. These patterns not only visualize the vibration properties of structures, but small changes in the patterns can indicate structural changes, cracking, or damage. Neural networks detect these small changes well. Our objective has been to adapt the neural-network, electronic-holography combination for inspecting components in Glenn's Spin Rig.

Decker, Arthur J.↗

DOE OSTI2022

Spin-squeezing-induced enhancement of the sensitivity of an atomic clock using coherent population trapping

The coherent population trapping (CPT) effect is used for making compact atomic clocks. There are two types of CPT clocks: the one in which the Raman beams are applied continuously and the one in which two CPT pulses separated by a dark period are applied (Ramsey scheme). It is obvious that the technique of spin squeezing can only be applied to the Ramsey CPT clock to enhance the sensitivity. However, it is not apparent how to adapt to the CPT clock the protocols for the microwave clock using one-axis-twist squeezing (OATS), since the Ramsey CPT clock is not trivially equivalent to the Ramsey microwave clock. In this paper, we show explicitly how to adapt two protocols using OATS, namely, the Schrödinger cat state protocol (SCSP) and the generalization thereof, and the echo squeezing protocol (ESP), to the CPT clock. The ESP magnifies the phase shift by a factor of N / e , while the SCSP magnifies the phase shift by a factor of N / 2 , making it able to achieve a higher sensitivity in the presence of excess noise.

Li, Jinyang↗