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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Efficient solutions of fermionic systems using artificial neural networks

In this study, we explore the similarities and differences between variational Monte Carlo techniques that employ conventional and artificial neural network representations of the ground-state wave function for fermionic systems. Our primary focus is on shallow neural network architectures, specifically the restricted Boltzmann machine, and we examine unsupervised learning algorithms that are appropriate for modeling complex many-body correlations. We assess the advantages and drawbacks of conventional and neural network wave functions by applying them to a range of circular quantum dot systems. Our findings, which include results for systems containing up to 90 electrons, emphasize the efficient implementation of these methods on both homogeneous and heterogeneous high-performance computing facilities.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1987

Highly integrated digital electronic control: Digital flight control, aircraft model identification, and adaptive engine control

The highly integrated digital electronic control (HIDEC) program at NASA Ames Research Center, Dryden Flight Research Facility is a multiphase flight research program to quantify the benefits of promising integrated control systems. McDonnell Aircraft Company is the prime contractor, with United Technologies Pratt and Whitney Aircraft, and Lear Siegler Incorporated as major subcontractors. The NASA F-15A testbed aircraft was modified by the HIDEC program by installing a digital electronic flight control system (DEFCS) and replacing the standard F100 (Arab 3) engines with F100 engine model derivative (EMD) engines equipped with digital electronic engine controls (DEEC), and integrating the DEEC's and DEFCS. The modified aircraft provides the capability for testing many integrated control modes involving the flight controls, engine controls, and inlet controls. This paper focuses on the first two phases of the HIDEC program, which are the digital flight control system/aircraft model identification (DEFCS/AMI) phase and the adaptive engine control system (ADECS) phase.

Baer-Riedhart, Jennifer L.↗
DOE OSTI2025

MCCCS-MN

The MCCCS‒MN (Monte Carlo for Complex Chemical Systems‒Minnesota) software is developed by the Siepmann research group at the University of Minnesota. MCCCS‒MN allows for the simulation of multi-component molecular systems in the canonical, isobaric-isothermal (including constant stress for solids), grand-canonical, semi-grand, and Gibbs (NVT, NPT, and more than two simulation boxes) ensembles. It uses the configurational-bias Monte Carlo method to efficiently sample phase space for linear, branched and cyclic chain molecules, the adiabatic nuclear and electronic sampling Monte Carlo method to treat many-body polarization effects, and the aggregation-volume-bias Monte Carlo algorithm to efficiently sample the spatial distribution of associating molecules. MCCCS-MN employs a molecular representation of the system where force fields contain bonded and non-bonded terms. Funding for the development of MCCCS-MN through grants from the National Science Foundation (simulation of fluid phase equilibria and chromatography) and the Department of Energy (simulation of adsorption equilibria) is gratefully acknowledged.

Siepmann, J.Ilja [University of Minnesota - Twin C↗
DOE OSTI2020

Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics

Recently, coherent structural dynamics in the excited state of an iron photosensitizer was observed through oscillations in the intensity of Kα x-ray emission spectroscopy (XES). Understanding the origin of the unexpected sensitivity of core-to-core transitions to structural dynamics is important for further development of femtosecond time-resolved XES methods and, we believe, generally necessary for interpretation of XES signals from highly non-equilibrium structures that are ubiquitous in photophysics and photochemistry. Here, we use multiconfigurational wavefunction calculations combined with atomic theory to analyze the emission process in detail. The sensitivity of core-to-core transitions to structural dynamics is due to a shift of the minimum energy metal–ligand bond distance between 1s and 2p core-hole states. A key effect is the additional contraction of the non-bonding 3s and 3p orbitals in 1s core-hole states, which decreases electron– electron repulsion and increases overlap in the metal–ligand bonds. The effect is believed to be general and especially pronounced for systems with strong bonds. The important role of 3s and 3p orbitals is consistent with the analysis of radial charge and spin densities and can be connected to the negative chemical shift observed for many transition metal complexes. The XES sensitivity to structural dynamics can be optimized by tuning the emission energy spectrometer, with oscillations up to ±4% of the maximum intensity for the current system. The theoretical predictions can be used to design experiments that separate electronic and nuclear degrees of freedom in ultrafast excited state dynamics.

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

Perspective on Many-Body Methods for Molecular Polaritonic Systems

Recent advances in strong light–matter interactions have revealed a wealth of new physical phenomena in molecules embedded in optical cavities, including modified chemical reactivity, altered excitation spectra, and novel quantum correlations. To describe these effects from first-principles, the field of ab initio quantum electrodynamics (QED) has emerged as a compelling extension of quantum chemistry that treats electronic and photonic degrees of freedom on equal footing. In this Perspective, we review the growing landscape of many-body QED methods, including Hartree–Fock, density functional theory (QEDFT), time-dependent DFT (QED-TDDFT), configuration interaction (QED-CI), complete active space (QED-CASSCF), coupled cluster (QED-CC), quantum Monte Carlo (QED-QMC), and density matrix renormalization group (QED-DMRG), highlighting recent developments and implementations. We further explore real-time methods, gradient and Hessian formalisms, and the integration of nonadiabatic nuclear dynamics. Applications range from benchmark simulations of polaritonic chemistry to quantum simulations on emerging quantum hardware. We conclude by outlining future directions for theory development and interdisciplinary efforts at the interface of quantum chemistry, condensed matter, and quantum optics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A simple data-driven level finding method of many-electron atoms and heavy nuclei based on statistical outlier detection

Here, we report a simple and pure data-driven method to find new energy levels of quantum many-body systems only from observed line wavelengths. In our method, all the possible combinations are computed from known energy levels and wavelengths of unidentified lines. As each excited state exhibits many transition lines to different lower levels, the true levels should be reconstructed coincidentally from many level-line combinations, while the wrong combinations distribute randomly. Such a coincidence can be easily detected statistically. We demonstrate this statistical method by finding new levels for various atomic and nuclear systems from unidentified line lists available online.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Predicting Phonon-Induced Spin Decoherence from First Principles: Colossal Spin Renormalization in Condensed Matter

Developing a microscopic understanding of spin decoherence is essential to advancing quantum technologies. Electron spin decoherence due to atomic vibrations (phonons) plays a special role as it sets an intrinsic limit to the performance of spin-based quantum devices. Two main sources of phonon-induced spin decoherence—the Elliott-Yafet and Dyakonov-Perel mechanisms—have distinct physical origins and theoretical treatments. Here, we show calculations that unify their modeling and enable accurate predictions of spin relaxation and precession in semiconductors. We compute the phonon-dressed vertex of the spin-spin correlation function with a treatment analogous to the calculation of the anomalous electron magnetic moment in QED. We find that the vertex correction provides a giant renormalization of the electron spin dynamics in solids, greater by many orders of magnitude than the corresponding correction from photons in vacuum. Finally, our Letter demonstrates a general approach for quantitative analysis of spin decoherence in materials, advancing the quest for spin-based quantum technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Existing Methods for Grid Strength Assessment and Role of Hydropower in Future Grids

The power system is undergoing rapid evolution with increasing penetration of inverter-based resources (IBRs), large loads, microgrids, and power electronic devices. Ensuring reliable and stable operation of the modern power grid is a multi-faceted challenge that requires detailed understanding of this complex system. Dynamic stability is a major concern in maintaining the security of power grids as the generation mixes and large loads transitions to include high shares of power electronic devices. The operation of IBRs in regions with low system strength and higher grid impedances has been found to be the main reason behind many of the power system instabilities that manifest themselves in various types of oscillations and interactions that, if not properly addressed and damped, can jeopardize the reliable operation of the power system. Weak grid conditions compound such stability problems, particularly when many IBRs operate in proximity to and connect to weak power grids. Therefore, it is important to assess grid strength for planning, integration and operation of IBRs for a given power system. In this report, we aim to understand and classify existing methodologies for grid strength assessment, along with their limitations and future needs. Further, we aim to utilize the huge untapped potential in utilizing hydro energy resources in addressing some of the pertinent challenges of grid strength and reliable operation of modern power systems. Hydropower, historically valued for its flexibility and dispatchability, now faces new constraints due to reduced share of synchronous machines in the generation mix and seasonal variability of available water resources. Yet, these same plants present untapped potential beyond energy generation - notably, as providers of critical grid services. This report explores how hydropower plants, particularly through operation as synchronous condensers, can play a pivotal role in strengthening the grid amid evolving system dynamics.

13 HYDRO ENERGY↗
NASA NTRS1998

The NPG 7120.5A Electronic Review Process

The use of electronics to review a document is well within the technical realm of today's state-of-the-art workplace. File servers and web site interaction are common tools for many NASA employees. The electronic comment processing described here was developed for the NPG 7120.5A review to augment the existing NASA Online Directives Information System (NODIS). The NODIS system is NASA's official system for formal review, approval and storage of NASA Directives. The electronic review process worked so well that NASA and other agencies may want to consider it as one of our "best practices." It was participatory decision making at its very best, a process that attracted dozens of very good ideas to improve the document as well as the way we can be managing projects far more effectively. The revision of NPG 7120.5A has significant implications for the way all elements of the Agency accomplish program and project management. Therefore, the review of NPG 7120.5A was an Agencywide effort with high visibility, heavy participation and a short schedule. The level of involvement created interest in supplementing the formal NODIS system with a system to collect comments efficiently and to allow the Centers and Codes to review and consolidate their comments into the official system in a short period of time. In addition, the Program Management Council Working Group (PMCWG), responsible for the revision of the document and the disposition of official comments, needed an electronic system to manage the disposition of comments, obtain PMCWG consensus on each disposition, and coordinate the disposition with the appropriate Headquarters Code that had submitted the official comment. The combined NASA and contractor talents and resources provided a system that supplemented the NODIS system and its operating personnel to produce a thorough review and approval of NPG 7120.5A on April 3, 1998, 7.5 months from the start of the process. The original six-month schedule is indicated. All milestones occurred on time, except for completion of comment disposition, which required an additional 30 days. Approval of the document occurred sixteen days after completion of the "Purple Package."

McBrayer, Robert↗
NASA NTRS1994

A Motionless Camera

Omniview, a motionless, noiseless, exceptionally versatile camera was developed for NASA as a receiving device for guiding space robots. The system can see in one direction and provide as many as four views simultaneously. Developed by Omniview, Inc. (formerly TRI) under a NASA Small Business Innovation Research (SBIR) grant, the system's image transformation electronics produce a real-time image from anywhere within a hemispherical field. Lens distortion is removed, and a corrected "flat" view appears on a monitor. Key elements are a high resolution charge coupled device (CCD), image correction circuitry and a microcomputer for image processing. The system can be adapted to existing installations. Applications include security and surveillance, teleconferencing, imaging, virtual reality, broadcast video and military operations. Omniview technology is now called IPIX. The company was founded in 1986 as TeleRobotics International, became Omniview in 1995, and changed its name to Interactive Pictures Corporation in 1997.

Source record↗
NASA NTRS2011

NASA-DoD Lead-Free Electronics Project. DRAFT Joint Test Report

The use of conventional tin-lead (SnPb) in circuit board manufacturing is under ever-increasing political scrutiny due to increasing regulations concerning lead. The "Restriction of Hazardous Substances" (RoHS) directive enacted by the European Union (EU) and a pact between the United States National Electronics Manufacturing Initiative (NEMI), Europe's Soldertec at Tin Technology Ltd. and the Japan Electronics and Information Technology Industries Association (JEITA) are just two examples where worldwide legislative actions and partnerships/agreements are affecting the electronics industry. As a result, many global commercial-grade electronic component suppliers are initiating efforts to transition to lead-free (Pb-free) in order to retain their worldwide market. Pb-free components are likely to find their way into the inventory of aerospace or military assembly processes under current government acquisition reform initiatives. Inventories "contaminated" by Pb-free will result in increased risks associated with the manufacturing, product reliability, and subsequent repair of aerospace and military electronic systems. Although electronics for military and aerospace applications are not included in the RoHS legislation, engineers are beginning to find that the commercial industry's move towards RoHS compliance has affected their supply chain and changed their parts. Most parts suppliers plan to phase out their non-compliant, leaded production and many have already done so. As a result, the ability to find leaded components is getting harder and harder. Some buyers are now attempting to acquire the remaining SnPb inventory, if it's not already obsolete. Original Equipment Manufacturers (OEMs), depots, and support contractors have to be prepared to deal with an electronics supply chain that increasingly provides more and more parts with Pb-free finishes-some labeled no differently than their Pb counterparts-while at the same time providing the traditional Pb parts. The longer the transition period, the greater the likelihood of Pb-free parts inadvertently being mixed with Pb parts and ending up on what are supposed to be Pb systems. As a result, OEMs, depots, and support contractors need to take action now to either abate the influx of Pb-free parts, or accept it and deal with the likely interim consequences of reduced reliability due to a wide variety of matters, such as Pb contamination, high temperature incompatibility, and tin whiskering. Allowance of Pb-free components produces one of the greatest risks to the reliability of a weapon system. This is due to new and poorly understood failure mechanisms, as well as unknown long-term reliability. If the decision is made to consciously allow Pb-free solder and component finishes into SnPb electronics, additional effort (and cost) will be required to make the significant number of changes to drawings and task order procedures. This project is a follow-on effort to the Joint Council on Aging Aircraft/Joint Group on Pollution Prevention (JCAA/JG-PP) Pb-free Solder Project which was the first group to test the reliability of Pb-free solder joints against the requirements of the aerospace and military community.

Kessel, Kurt↗
DOE OSTI2024

Simulation of DIII-D disruption with argon pellet injection and runaway electron beam

Abstract The next generation of large tokamaks, including ITER, will be equipped with a disruption mitigation system (DMS) that can be activated if a disruption is deemed to be imminent. Introducing impurities by pellet (large or shattered) or massive gas injection has been shown to be an effective mitigation mechanism on many tokamaks. The goal of the mitigation is to lessen the thermal and electromagnetic loads from the disruption without generating enough high-energy (runaway) electrons to damage the device. Variations of this mitigation process with impurity injection are presently being tested on many experiments. We have modeled one such impurity injection experiment on DIII-D using the M3D-C1 nonlinear 3D extended MHD code (Jardin et al 2012 Comput. Sci. Discovery 6 014002), The model includes an argon large pellet injection and ablation model, impurity ionization, recombination, and radiation, and runaway electron formation and subsequent evolution, including both Dreicer and avalanche sources. We obtain reasonable agreement with the experimental results for the timescale of the thermal and current quench and for the magnitude of the runaway electron plateau formed during the mitigation. This is the first 3D full MHD simulation with pellets and REs to simulate the disruption process and it also provides a partial validation of the M3D-C1 DMS model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Evaluating the Chemical Reactivity of DFT-Simulated Liquid Water with Hydrated Electrons via the Dual Descriptor

Modeling the various properties of liquid water, particularly its reactivity, has been a longstanding challenge for simulation methods. Recently, ab initio simulations based on density functional theory (DFT) have come to the fore as tenable methods for calculating the properties and reactivity of water, with varying degrees of success for different exchange-correlation functionals. In particular, hybrid-GGA and meta-GGA functionals have been shown to reproduce many of the structural, dynamical, and energetic properties of water to a high degree of accuracy relative to their computational cost. Here, we show that the dual descriptor (DD) measure of nucleophilicity and electrophilicity, which is sometimes used to elucidate organic chemistry reaction mechanisms, can also be used to characterize the reactivity of DFTsimulated liquid water. The DD is especially apt for understanding the reactivity of excess electrons with water as its calculation explicitly involves adding and removing an excess electron from a reference system. We use the DD to explore the reactivity of water simulated using three different DFT functionals: the LDA functional (LDA), a hybrid-GGA functional (PBE0), and a hybrid meta- GGA functional (SCAN0). Using the DD, we show that the SCAN0 functional with the standard 25% Hartree–Fock exchange produces simulated liquid water with many regions that are far more reactive than either PBE0 or LDA. To understand the implications of these highly reactive regions, we then add a strong nucleophile in the form of an excess electron and find that although PBE0 and LDA predict stable hydrated electrons, the excess electron reacts nearly instantaneously with SCAN0 water via proton abstraction to form a hydrogen atom and hydroxide ion. We show that the DD provides the ability to not only predict whether or not liquid water will react with a hydrated electron but also which particular waters will be involved solely from analyzing pure water configurations generated with each functional. We rationalize this result in terms of the known trap-seeking behavior of injected hydrated electrons, which are able to find the most electronegative region in bulk water. These results highlight the utility of the dual descriptor as a fast and interpretable method for investigating condensed-phase reactivity with excess electrons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

A rotor-mounted digital instrumentation system for helicopter blade flight research measurements

A rotor mounted flight instrumentation system developed for helicopter rotor blade research is described. The system utilizes high speed digital techniques to acquire research data from miniature pressure transducers on advanced rotor airfoils which are flight tested on an AH-1G helicopter. The system employs microelectronic pulse code modulation (PCM) multiplexer digitizer stations located remotely on the blade and in a hub mounted metal canister. As many as 25 sensors can be remotely digitized by a 2.5 mm thick electronics package mounted on the blade near the tip to reduce blade wiring. The electronics contained in the canister digitizes up to 16 sensors, formats these data with serial PCM data from the remote stations, and transmits the data from the canister which is above the plane of the rotor. Data are transmitted over an RF link to the ground for real time monitoring and to the helicopter fuselage for tape recording. The complete system is powered by batteries located in the canister and requires no slip rings on the rotor shaft.

Knight, V. H., Jr.↗
DOE OSTI2023

Toward DMC Accuracy Across Chemical Space with Scalable Δ-QML

In the past decade, quantum diffusion Monte Carlo (DMC) has been demonstrated to successfully predict the energetics and properties of a wide range of molecules and solids by numerically solving the electronic many-body Schrödinger equation. With O(N 3 ) scaling with the number of electrons N, DMC has the potential to be a reference method for larger systems that are not accessible to more traditional methods such as CCSD(T). Assessing the accuracy of DMC for smaller molecules becomes the stepping stone in making the method a reference for larger systems. We show that when coupled with quantum machine learning (QML)-based surrogate methods, the computational burden can be alleviated such that quantum Monte Carlo (QMC) shows clear potential to undergird the formation of high-quality descriptions across chemical space. We discuss three crucial approximations necessary to accomplish this: the fixed-node approximation, universal and accurate references for chemical bond dissociation energies, and scalable minimal amons-set-based QML (AQML) models. Numerical evidence presented includes converged DMC results for over 1000 small organic molecules with up to five heavy atoms used as amons and 50 medium-sized organic molecules with nine heavy atoms to validate the AQML predictions. Finally, numerical evidence collected for Δ-AQML models suggests that already modestly sized QMC training data sets of amons suffice to predict total energies with near chemical accuracy throughout chemical space.

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

Simulating topological quantum gates in two-dimensional magnet-superconductor hybrid structures

The creation of topological quantum gates using Majorana zero modes—an outstanding problem in the field of topological quantum computing—relies on our ability to control the braiding process in time and space. Here, we propose two-dimensional magnet-superconductor hybrid structures as a new platformfor the successful implementation of topologically protected √σ z -, σ z - and σ x -quantum gates using Majorana zero modes. Employing a novel theoretical formalism to compute the full timedependent many-body wave-function and utilizing a braiding protocol motivated by recent advances in electron-spin-resonance techniques we simulate quantum gates in 2D systems up to 600 sites, on timescales from a few femto- to nanoseconds. We demonstrate that the braiding process can be visualized in time and space by computing the non-equilibrium local density of states, which is proportional to the time-dependent differential conductance measured in scanning tunneling spectroscopy experiments, allowing us to directly image Majorana world lines.

Superconducting properties and materials↗
DOE OSTI2024

Atomic Electron Tomography of Thin Films

In the past decade, the development of atomic electron tomography (AET) [1] has allowed for the 3D characterization of atomic positions in nanoparticle [2], monolayer [3], and needle [4] geometries. Furthermore, many technologically important systems are synthesized and utilized as thin films. Several challenges in sample preparation and data analysis have been overcome to expand the scope of AET to these systems. Polycrystalline yttrium-doped hafnium dioxide (HfO 2 ) was chosen as a model system, because it is technologically relevant as a high capacitance dielectric and ferroelectric.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians

Effective Hamiltonians, which are commonly used for fitting experimental observables, provide a coarse-grained representation of exact many-electron states obtained in quantum chemistry calculations; however, the mapping between the two is not trivial. In this contribution, we apply Bloch’s formalism to equation-of-motion coupled-cluster (EOM-CC) wave functions to rigorously derive effective Hamiltonians in the Bloch’s and des Cloizeaux’ forms. We report the key equations and illustrate the theory by application to systems with two or three unpaired electrons, which give rise to electronic states of covalent and ionic characters. We show that the Hubbard and Heisenberg Hamiltonians can be extracted directly from the so-obtained effective Hamiltonians. By establishing a quantitative connection between many-body states and simple models, the approach facilitates the analysis of the correlated wave functions. We propose a simple diagnostic for assessing the validity of the model space choice based on the overlaps between the target- and model-space states. Finally, artifacts affecting the quality of electronic structure calculations such as spin contamination are also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗