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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

JARVIS-Leaderboard: a large scale benchmark of materials design methods

Abstract Lack of rigorous reproducibility and validation are significant hurdles for scientific development across many fields. Materials science, in particular, encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC), and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard/

36 MATERIALS SCIENCE↗
DOE OSTI2023

Fully Distributed Acoustic and Magnetic Field Monitoring Via a Single Fiber Line for Optimized Production of Unconventional Resource Plays

This is the final technical report for the Virginia Tech Center for Photonics Technology (VT-CPT) research project entitled “Fully Distributed Acoustic and Magnetic Field Monitoring Via a Single Fiber Line for Optimized Production of Unconventional Resource Plays”. In the the four-year effort, VT-CPT collaborated with the Departments of Mathmatics at VT and Sentek Instrument, LLC (Sentek) to develop a fiber-optic sensing system capable of real-time simultaneous distributed measurement of multiple subsurface, drilling, and production parameters. The ultra-sensitive fiber optic distributed acoustic sensing technology, picoDAS, developed by Sentek was integrated with a novel multi-material optical sensing fiber fabricated by CPT-VT to obtain distributed acoustic and magnetic field measurements with ultrahigh sensitivity and high spatial resolution. The sensing technology successfully developed and demonstrated under this research program is truly unique has application beyond subsurface imaging to include carbon storage and electrical grid monitoring, as well as healthcare and nuclear fusion. The project, sponsored by the Advanced Technology Program, began in 2019 and had the original goal of developing the next generation of harsh environment sensing systems. Exhaustive theoretical modeling was performed to optimize the multi-material optical fiber design. VT developed the processing techniques employed to successfully fabricate single mode fibers with metal cladding wires. Sensing fibers with nickel and Metglas cladding wires were fully characterized, inscribed with sensors, and fully integrated with the picoDAS system. Laboratory scale testing was performed to demonstrate performance upon exposure to lateral and transverse magnetic fields. Preliminary field trials were performed for prototype magnetic and acoustic sensing systems upon near surface deployment at VT. The distributed acoustic and magnetic field sensing system was advanced from a (Technology Readiness Level) TRL=2 to a TRL=5 via laboratory scale system validation in relevant environments. The truly one-of-its kind distributed magnetic and acoustic sensing system is expected to find immediate applications that require subsurface monitoring, to include carbon storage site monitoring, and has the potential to be a distributive technology in healthcare and electric grid markets. The technologies developed by Virginia Tech’s Center for Photonics Technology will support the mission of the National Energy Technology Laboratory (NETL) to drive innovation and deliver solutions for an environmentally sustainable and prosperous energy future by ensuring affordable, abundant, and reliable energy that drives a robust economy and national security. Technical accomplishments during the program are summarized briefly here and described in detail in the remainder of the report.

02 PETROLEUM↗
NASA NTRS2008

Lunar Dust Charging by Secondary Electron Emission and its Complex Role in the Lunar Environment

The lunar surface is covered with a thick layer of micron/sub-micron size dust grains formed by billions of years of meteoritic impact. With virtually no atmosphere and exposed to the solar wind plasma and solar electromagnetic radiation, the lunar surface and the dust grains are electrostatically charged. The dominant charging processes include: photoelectric emissions (UV, X-rays), impact of solar wind electrons and ions, and secondary electron emissions (SEE) induced by energetic solar wind electrons. During the Apollo missions, the astronauts found the lunar dust to be extraordinarily high in its adhesive characteristics, sticking to the suits and the mechanical equipment. Electrostatically charged lunar dust is believed to be transported over long distances by the induced electric fields, as indicated by the observed dust streamers and the horizon glow [e.g., 1-3]. The hazardous effects of dust in the lunar environment are recognized to be one of the major issues that must be addressed in planning the forthcoming missions for robotic and human exploration of the Moon. Theoretical studies are being performed along with the development of analytical models and a variety of experimental investigations, to better understand the lunar dust phenomena. [e.g., 4-6]. The lunar dust is believed to be charged negatively on the lunar night-side by interaction With solar wind electrons. However, rigorous theoretical expressions for calculation of SEE yields and the sticking efficiencies of individual micron size dust grains are not yet available, and the information has to be obtained by experiment. On theoretical considerations, however, it is well recognized that SEE yields, similar to the photoelectric yields for small-size grains, would be totally different from the corresponding bulk values [e.g., 7-9]. Some theoretical models for charging of individual small spherical particles have been developed [e.g., 10], and some limited measurements on individual metallic dust grains at keV electron energies have been made [e.g., i 1]. In this paper, we present the first measurements of the secondary electron emission yields of individual micron/sub-micron size dust grains selected from sample returns of Apollo 11 and Apollo 17 missions.

Abbas, M. M.↗
NASA NTRS2007

Improved Atmospheric Soundings and Error Estimates from Analysis of AIRS/AMSU Data

The AIRS Science Team Version 5.0 retrieval algorithm became operational at the Goddard DAAC in July 2007 generating near real-time products from analysis of AIRS/AMSU sounding data. This algorithm contains many significant theoretical advances over the AIRS Science Team Version 4.0 retrieval algorithm used previously. Three very significant developments of Version 5 are: 1) the development and implementation of an improved Radiative Transfer Algorithm (RTA) which allows for accurate treatment of non-Local Thermodynamic Equilibrium (non-LTE) effects on shortwave sounding channels; 2) the development of methodology to obtain very accurate case by case product error estimates which are in turn used for quality control; and 3) development of an accurate AIRS only cloud clearing and retrieval system. These theoretical improvements taken together enabled a new methodology to be developed which further improves soundings in partially cloudy conditions, without the need for microwave observations in the cloud clearing step as has been done previously. In this methodology, longwave C02 channel observations in the spectral region 700 cm-' to 750 cm-' are used exclusively for cloud clearing purposes, while shortwave C02 channels in the spectral region 2195 cm-' to 2395 cm-' are used for temperature sounding purposes. The new methodology for improved error estimates and their use in quality control is described briefly and results are shown indicative of their accuracy. Results are also shown of forecast impact experiments assimilating AIRS Version 5.0 retrieval products in the Goddard GEOS 5 Data Assimilation System using different quality control thresholds.

Susskind, Joel↗
NASA NTRS2008

Halbach Magnetic Rotor Development

The NASA John H. Glenn Research Center has a wealth of experience in Halbach array technology through the Fundamental Aeronautics Program. The goals of the program include improving aircraft efficiency, reliability, and safety. The concept of a Halbach magnetically levitated electric aircraft motor will help reduce harmful emissions, reduce the Nation s dependence on fossil fuels, increase efficiency and reliability, reduce maintenance and decrease operating noise levels. Experimental hardware systems were developed in the GRC Engineering Development Division to validate the basic principles described herein and the theoretical work that was performed. A number of Halbach Magnetic rotors have been developed and tested under this program. A separate test hardware setup was developed to characterize each of the rotors. A second hardware setup was developed to test the levitation characteristics of the rotors. Each system focused around a unique Halbach array rotor. Each rotor required original design and fabrication techniques. A 4 in. diameter rotor was developed to test the radial levitation effects for use as a magnetic bearing. To show scalability from the 4 in. rotor, a 1 in. rotor was developed to also test radial levitation effects. The next rotor to be developed was 20 in. in diameter again to show scalability from the 4 in. rotor. An axial rotor was developed to determine the force that could be generated to position the rotor axially while it is rotating. With both radial and axial magnetic bearings, the rotor would be completely suspended magnetically. The purpose of this report is to document the development of a series of Halbach magnetic rotors to be used in testing. The design, fabrication and assembly of the rotors will be discussed as well as the hardware developed to test the rotors.

Gallo, Christopher A.↗
DOE OSTI2018

High‐Efficiency Thin‐Film Superlattice Thermoelectric Cooler Modules Enabled by Low Resistivity Contacts

Abstract V‐telluride superlattice thin films have shown promising performance for on‐chip cooling devices. Recent experimental studies have indicated that device performance is limited by the metal/semiconductor electrical contacts. One challenge in realizing a low resistivity contact is the absence of fundamental knowledge of the physical and chemical properties of interfaces between metal and V‐telluride materials. This study presents a combination of experimental and theoretical efforts to understand, design, and harness low resistivity contacts to V‐tellurides. Ab initio calculations are used to explore the effects of interfacial structure and chemical compositions on the electrical contacts, and an ab initio based macroscopic model is employed to predict the fundamental limit of contact resistivity as a function of both carrier concentration and temperature. Under the guidance of theoretical studies, an experimental approach is developed to fabricate low resistivity metal contacts to V‐telluride thin film superlattices, achieving a 100‐fold reduction compared to previous work. Interfacial characterization and analysis using both scanning transmission electron microscopy and energy‐dispersive X‐ray spectroscopy show unusual interfacial morphology and the potential for further improvement in contact resistivity. Finally, the improved contacts are harnessed to realize an improved high‐performance thermoelectric cooling module.

He, Yuping↗
DOE OSTI2019

Comparison of gas analyzers for eddy covariance: Effects of analyzer type and spectral corrections on fluxes

The eddy covariance technique (EC) is used at hundreds of field sites worldwide to measure trace gas exchange between the surface and the atmosphere. Data quality and correction methods for EC have been studied empirically and theoretically for many years. The recent development of new gas analyzers has led to an increase in technological options for users. Open-path (no inlet tube) and closed-path (long inlet tube) sensors have been used for a long time, whereas enclosed-path (short inlet tube) sensors are relatively new. In this work, we tested the comparability of fluxes calculated from five different gas analyzers including two open-path (LI-7500 A from LI-COR, IRGASON from Campbell), two enclosed-path (CPEC200 from Campbell, LI-7200 from LI-COR), and one closed-path (2311-f; from Picarro) analyzers, which were all located on a single tower at an irrigated alfalfa field in Davis, CA. To effectively compare sensors with different tube characteristics we used three different spectral correction methods. We found that all sensors, regardless of type, can be used to measure fluxes if appropriate corrections are applied and quality control measures are taken. However, the comparability strongly depended on the gas (CO 2 or H 2 O) and the correction method. Average differences were below 4% for CO 2 fluxes using any spectral correction method, but for H 2 O average differences were between 4% and 13% for the different methods. The magnitude of corrections also varied strongly, especially for water vapor fluxes. This study does not identify the best sensor, but rather weighs the benefits and difficulties of each sensor and sensor type. Our findings show that enclosed and closed-path gas analyzers that measure water vapor with inlet tubes experience large high frequency attenuation and should be corrected with empirical correction methods. This information presented here about different the diverse sensors be considered by investigators when choosing a sensor for a site or when analyzing EC measurements from multiple sites.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Modeling interconnections of safety and financial performance of nuclear power plants, part 3: Spatiotemporal probabilistic physics-of-failure analysis and its connection to safety and financial performance

Here, this paper is a byproduct of a line of research by the authors to analyze interrelationships of safety and financial performance of nuclear power plants (NPPs). The result of this line of research is summarized in three parts: Part 1 covers a categorical review of relevant literature and the theoretical bases that support the methodological developments in Part 2. Part 2 introduces an Integrated Enterprise Risk Management (I-ERM) methodological framework to quantify the interconnections of safety and financial performance with a focus on operation and maintenance (O&M) of NPPs. Part 2 has also demonstrated the applicability and values of the I-ERM methodology through an NPP case study. This paper is Part 3, where detailed development and implementation of one of the I-ERM modules, i.e., probabilistic physics-of-failure (PPoF) analysis, and its connection with safety and financial performance is reported. In this article, the physical failure modeling for hardware components is advanced by incorporating finite element analysis (FEA) into PPoF analysis and coupling the FEA-based PPoF with the maintenance performance through a renewal process model. This article covers two scientific contributions: (i) first-of-its-kind incorporation of FEA into the PPoF model of thermal fatigue for NPP components; and (ii) advancing the interface between the PPoF analysis and the renewal process model in order to deal with spatiotemporal FEA outputs and to efficiently estimate the physical transition rates even when the PPoF outputs are dominated by success data. Through the incorporation of FEA, the resolution of the PPoF analysis is enhanced as spatiotemporal conditions such as stress and temperature can be considered explicitly instead of relying on simplified assumptions or analytical models with reduced spatiotemporal dimensions. To demonstrate an application of the FEA-based PPoF analysis and its coupling with maintenance through the renewal process model, a case study is conducted using excess letdown elbow piping in the chemical and volume control system of a Pressurized Water Reactor.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Design and Characterization of a Transcriptional Repression Toolkit for Plants

Regulation of gene expression is essential for all life. Tools to manipulate the gene expression level have therefore proven to be very valuable in efforts to engineer biological systems. However, there are few well-characterized genetic parts that reduce gene expression in plants, commonly known as transcriptional repressors. We characterized the repression activity of a library consisting of repression motifs from approximately 25% of the members of the largest known family of repressors. Combining sequence information with our trans-regulatory function data, we next generated a library of synthetic transcriptional repression motifs with function predicted in advance. After characterizing our synthetic library, we demonstrated not only that many of our synthetic constructs were functional as repressors but also that our advance predictions of repression strength were better than random guesses. Finally, we assessed the functionality of known transcriptional repression motifs from a wide range of eukaryotes. Our study represents the largest plant repressor motif library experimentally characterized to date, providing unique opportunities for tuning transcription in plants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys

High-entropy alloys (HEAs) have attracted great attention due to their many unique properties and potential applications. The nature of interatomic interactions in this unique class of complex multicomponent alloys is not fully developed or understood. We report a theoretical modeling technique to enable in-depth analysis of their electronic structures and interatomic bonding, and predict HEA properties based on the use of the quantum mechanical metrics, the total bond order density (TBOD) and the partial bond order density (PBOD). Application to 13 biocompatible multicomponent HEAs yields many new and insightful results, including the inadequacy of using the valence electron count, quantification of large lattice distortion, validation of mechanical properties with experiment data, modeling porosity to reduce Young’s modulus. This work outlines a road map for the rational design of HEAs for biomedical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Iron pnictides and chalcogenides: a new paradigm for superconductivity

Superconductivity is a remarkably widespread phenomenon observed in most metals cooled down to very low temperatures. The ubiquity of such conventional superconductors, and the wide range of associated critical temperatures, is readily understood in terms of the celebrated Bardeen Cooper-Schrieffer (BCS) theory. Occasionally, however, unconventional superconductors are found, such as the iron-based materials, which extend and defy this understanding in new and unexpected ways. In the case of the iron-based superconductors, this includes a new appreciation of the ways in which the presence of multiple atomic orbitals can manifest in unconventional superconductivity, giving rise to a rich landscape of gap structures that share the same dominant pairing mechanism. Besides superconductivity, these materials have also led to new insights into the unusual metallic state governed by the Hund’s interaction, the control and mechanisms of electronic nematicity, the impact of magnetic fluctuations and quantum criticality, and the significance of topology in correlated states. Furthermore, over the thirteen years since their discovery, they have proven to be an incredibly fruitful testing ground for the development of new experimental tools and theoretical approaches, both of which have extensively influenced the wider field of quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Laser-Induced Linear-Field Particle Acceleration in Free Space

Linear-field particle acceleration in free space (which is distinct from geometries like the linac that requires components in the vicinity of the particle) has been studied for over 20 years, and its ability to eventually produce high-quality, high energy multi-particle bunches has remained a subject of great interest. Arguments can certainly be made that linear-field particle acceleration in free space is very doubtful given that first-order electron-photon interactions are forbidden in free space. Nevertheless, we chose to develop an accurate and truly predictive theoretical formalism to explore this remote possibility when intense, few-cycle electromagnetic pulses are used in a computational experiment. The formalism includes exact treatment of Maxwell’s equations and exact treatment of the interaction among the multiple individual particles at near and far field. Several surprising results emerge. We find that electrons interacting with intense laser pulses in free space are capable of gaining substantial amounts of energy that scale linearly with the feld amplitude. For example, 30keV electrons (2.5% energy spread) are accelerated to 61MeV (0.5% spread) and to 205MeV (0.25% spread) using 250 mJ and 2.5J lasers respectively. Furthermore, these findings carry important implications for our understanding of ultrafast electron-photon interactions in strong fields.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Tuning the structure of the Josephson vortex lattice in Bi 2 Sr 2 CaCu 2 O 8+δ single crystals with pancake vortices

In extremely anisotropic cuprate superconductors a lattice of stacks of pancake vortices nucleates when a magnetic field is applied perpendicular to the copper oxide layers, while an orthogonal lattice of highly elliptical Josephson vortices forms when the applied field is parallel to the layers. Under tilted magnetic fields these sublattices can interact in complex ways to form systems of vortex chains and composite vortex lattices. Here we have used high-resolution scanning Hall microscopy to map the rich tilted-field vortex phase diagram in an underdoped Bi 2 Sr 2 CaCu 2 O 8+δ single crystal. We find that the Josephson vortex lattice spacing has an unexpected non-monotonic dependence on the pancake vortex density reflecting the delicate balance between attractive and repulsive vortex interactions, and actually undergoes a field-driven structural transformation at high out-of-plane fields. We also identify particularly stable composite structures composed of vortex chains separated by an integer number of rows of interstitial pancake vortex stacks and are able to establish the precise evolution of vortex chain phases as the out-of-plane field is increased at small in-plane fields. Lastly, our results are in good semi-quantitative agreement with theoretical models and could enable the development of vortex ratchets and lenses based on the interactions between Josephson and pancake vortices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

On the exact continuous mapping of fermions

We derive a rigorous, quantum mechanical map of fermionic creation and annihilation operators to continuous Cartesian variables that exactly reproduces the matrix structure of the many-fermion problem. We show how our scheme can be used to map a general many-fermion Hamiltonian and then consider two specific models that encode the fundamental physics of many fermionic systems, the Anderson impurity and Hubbard models. We use these models to demonstrate how efficient mappings of these Hamiltonians can be constructed using a judicious choice of index ordering of the fermions. This development provides an alternative exact route to calculate the static and dynamical properties of fermionic systems and sets the stage to exploit the quantum-classical and semiclassical hierarchies to systematically derive methods offering a range of accuracies, thus enabling the study of problems where the fermionic degrees of freedom are coupled to complex anharmonic nuclear motion and spins which lie beyond the reach of most currently available methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Two-dimensional electronic vibrational spectroscopy and ultrafast excitonic and vibronic photosynthetic energy transfer

Two-dimensional electronic-vibrational (2DEV) spectroscopy is a new coherent spectroscopic technique, which shows considerable promise for unravelling complex molecular dynamics. In this Discussion we describe an application to the energy transfer pathway in the major light harvesting protein, LHCII, providing new data on the center line slopes (CLS) of the spectral peaks. The CLS provides information that appears unique to the 2DEV method. We then outline a general approach to calculating 2DEV spectra which is valid for strongly and weakly coupled molecular systems. Here, we conclude with some prospects for the future development of 2DEV spectroscopy and its theoretical analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Encapsulation of metal nanoparticles at the surface of a prototypical layered material

Encapsulation of metal nanoparticles just below the surface of a prototypical layered material, graphite, is a recently discovered phenomenon. These encapsulation architectures have potential for tuning the properties of two-dimensional or layered materials, and additional applications might exploit the properties of the encapsulated metal nanoclusters themselves. The encapsulation process produces novel surface nanostructures and can be achieved for a variety of metals. Because these studies of near-surface intercalation are in their infancy, these systems provide a rich area for future studies. This Review presents the current progress on the encapsulation, including experimental strategies and characterization, as well as theoretical understanding which leads to the development of predictive capability. The Review closes with future opportunities where further understanding of the encapsulation is desired to exploit its applications.

encapsulation↗
DOE OSTI2023

Estimates of the wavenumber wavelet power spectrum of magnetic fluctuations during magnetic reconnection

Fluctuation analyses of experimental observations generally lack high temporal resolution and are in frequency-space f, contrary to theoretical efforts in wavenumber-space k. This is due to the inherent limits of the Fourier transform, though it is prominent due to the ease of diagnostic implementation. Advances in wavelet-based analysis have provided relief due to its temporal resolution, but in its common use, is still hard to compare to theoretical models. By using the two-point correlation technique in conjunction with large data sets, a wavelet power spectrum in wavenumber-space can be created. Dubbed the wavenumber wavelet power spectrum, this spectrum relates wavenumber to power in time. Further, this analysis technique more closely connects characterizations of experimentally observed fluctuations with other system parameters and theoretical predictions. In this article, we develop the wavenumber wavelet power spectrum using magnetic fluctuations caused by tearing instability driven magnetic reconnection in reproducible, high temperature laboratory plasmas. These dynamic magnetic fluctuations generated in reversed field pinch plasmas are broadband, ranging from the low frequency, 10's of kHz, up to the ion gyroradii frequencies, 100's of kHz. The dominant fluctuations have poloidal and toroidal mode numbers (m,n)=(1,6−10) and can grow to 2%–3% of the mean magnetic field. During these reconnection events, ions, and electrons are energized, magnetic fluctuation amplitudes increase, plasma flow is halted, and the toroidal magnetic flux increases, all on a semi-periodic basis. The newly developed spectrum provides better temporal resolution of spectrum characteristics to correlate with these particle energization phenomena.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Hybrid Simulations of FRC Merging and Compression

An improved understanding of field-reversed configuration (FRC) merging and stability in high acceleration and compression magnetic fields is needed to speed up the development of the pulsed fusion concept developed at Helion Energy. All previous theoretical and simulation work on FRC merging and compression was performed using two-dimensional (2D) magnetohydrodynamic (MHD) models. The results of novel 2D hybrid simulations (fluid electrons and full-orbit kinetic ions) of FRC merging and compression are presented. Results of kinetic and MHD simulations, computed using the HYM code, are compared and analyzed. In cases without axial magnetic compression, both the MHD and hybrid simulations show a high sensitivity to the initial parameters (i.e. FRC separation, velocity, normalized separatrix radius, and plasma viscosity), showing that FRCs with large elongation and separatrix radius either do not merge or merge partially, forming a doublet FRC. In conclusion, application of a mirror coil field at the FRC ends with increasing strength is shown to lead to fast and complete merging of the FRCs in MHD and kinetic simulations.

FRC↗