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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

High polarization InAlGaAs/AlGaAs photocathodes grown using MBE

Strained superlattices of GaAs/GaAsP grown using molecular beam epitaxy (MBE) have been used for more than 20 years to generate high polarization electron beams for nuclear physics. GaAs/GaAsP superlattices have several manufacturing challenges, including the thick graded layer required for the virtual GaAsP substrate, the significant difference in optimal growth temperatures for GaAs and GaAsP, and the scarcity of MBE systems using phosphorus. InAlGaAs/AlGaAs strained superlattice photocathode are an alternative structure that eliminates many of hurdles to growing GaAs/GaAsP in MBE systems. Measurements of quantum efficiency and polarization from InAlGaAs/AlGaAs will be presented. These include studies on a variety of growth parameters to optimize performance, including digital alloys, growth temperature variations, and variation in structure.

Stutzman, Marcy L↗
NASA NTRS1989

Computer Aided Design of Computer Generated Holograms for electron beam fabrication

Computer Aided Design (CAD) systems that have been developed for electrical and mechanical design tasks are also effective tools for the process of designing Computer Generated Holograms (CGHs), particularly when these holograms are to be fabricated using electron beam lithography. CAD workstations provide efficient and convenient means of computing, storing, displaying, and preparing for fabrication many of the features that are common to CGH designs. Experience gained in the process of designing CGHs with various types of encoding methods is presented. Suggestions are made so that future workstations may further accommodate the CGH design process.

Urquhart, Kristopher S.↗
NASA NTRS1991

Aperture synthesis concepts in microwave remote sensing of the earth

The application of aperture synthesis concepts, used for many years in radio astronomy to achieve high image resolution at a reasonable cost, to remote sensing technology is discussed. The electronically scanned thinned array radiometer (ESTAR) is put forward as a viable alternative to improve spatial resolution by an order of magnitude over what is presently achieved by microwave imaging systems that are collecting data from earth orbit. Future developments in airborne sensor technology and potential spacecraft application are described.

Swift, Calvin T.↗
NASA NTRS1993

Cyclotron harmonic lines in magnetic fluctuations of spiralling electrons in plasmas

The magnetic fluctuation spectrum in a magnetoplasma containing energetic electrons is observed to exhibit many lines at the cyclotron harmonics. It is shown that these fluctuations are neither due to cyclotron radiation nor due to velocity-space instabilities but due to coherent solenoidal fields produced by electron cyclotron orbits and excited by thermal fluctuations. Such line spectra, observed in discharges and beam-plasma systems, may be useful for precise magnetic field diagnostics in plasmas.

Golubiatnikov, G.↗
NASA NTRS1997

(abstract) Mars Pathfinder Active Thermal Control System: Ground and Flight Performance of a Mechanically Pumped Cooling Loop

A key element of the Mars Pathfinder thermal control system is the Heat Rejection System (HRS). The HRS of Mars Pathfinder is designed to actively control the temperatures of the various parts of the spacecraft.This is achieved by mechanically circulating single-phase Freon 11 liquid through the lander and cruise electronics box heat exchangers and transferring the heat to an external radiator on the cruise stage. This is the first time in spacecraft history that a mechanically pumped cooling loop has been used on a long duration spacecraft mission. Many lessons have been learned during the testing and ground and flight operation of the HRS. This paper will present the performance of the mechanically pumped cooling loop during the ground and flight operations. Based on the lessons learned from this experience, recommendations on the design and operation of the pumped cooling loops for future space missions will be made.

Mars↗
DOE OSTI2026

Predominant Proton Insertion during Electrochemical Cycling of ε-VOPO 4 in a Nonaqueous Ca-Ion Electrolyte

Calcium-ion batteries (CIBs) are promising for next-generation energy storage systems. However, many reported Ca-ion storage mechanisms lack direct structural evidence, raising concerns that the observed electrochemistry may instead originate from proton insertion. Herein, we investigate the electrochemical cycling of a VOPO 4 electrode in an aprotic Ca electrolyte with trace water to clarify the charge storage mechanism. While electrochemistry, elemental analysis, and X-ray absorption spectroscopy seem to support Ca-ion intercalation in the VOPO 4 electrode, X-ray diffraction and electron microscopy unequivocally show proton insertion as the predominant charge storage mechanism. The apparent variation of Ca content in the electrode with the state of charge is attributed to the formation and dissolution of Ca-containing precipitates on the surface of VOPO 4 particles. Our work demonstrates the propensity of proton participation in the intercalation reaction in Ca-ion batteries and the necessity of structural evidence in understanding reactions in multivalent electrochemical systems.

Wang, Jiwei [Binghamton University, NY (United Sta↗
DOE OSTI2020

ABINIT: Overview and focus on selected capabilities

ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe–Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the “temperature-dependent effective potential” approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique. The present article starts with a brief description of the project, a summary of the theories upon which ABINIT relies, and a list of the associated capabilities. It then focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT; materials under finite electric fields; properties at nuclei (electric field gradient, Mössbauer shifts, and orbital magnetization); positron annihilation; Raman intensities and electro-optic effect; and DFPT calculations of response to strain perturbation (elastic constants and piezoelectricity), spatial dispersion (flexoelectricity), electronic mobility, temperature dependence of the gap, and spin-magnetic-field perturbation. The ABINIT DFPT implementation is very general, including systems with van der Waals interaction or with noncollinear magnetism. Community projects are also described: generation of pseudopotential and PAW datasets, high-throughput calculations (databases of phonon band structure, second-harmonic generation, and GW computations of bandgaps), and the library libpaw. ABINIT has strong links with many other software projects that are briefly mentioned.

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

Nuclear Quantum Effects on the Electronic Structure of Water and Ice

The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of the hydrogen atoms. Despite numerous previous studies, a comprehensive understanding of the nuclear quantum effects (NQEs) on the electronic structure of water and ice at finite temperatures remains elusive. Here, we utilize molecular simulations that harness efficient machine-learning potentials and many-body perturbation theory to assess how NQEs impact the electronic bands of water and hexagonal ice. By comparing path-integral and classical simulations, we find that NQEs lead to a larger renormalization of the fundamental gap of ice, compared to that of water, ultimately yielding similar bandgaps in the two systems, consistent with experimental estimates. Our calculations suggest that the increased quantum mechanical delocalization of protons in ice, relative to water, is a key factor leading to the enhancement of NQEs on the electronic structure of ice.

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

Atomic-Scale Dynamics of Five-Fold Twin Mediated Coalescence: Pathway-Dependent and Defect-Governed Nonclassical Growth Mechanisms

Defective crystals with distinct properties have been discovered in many systems. However, the growth mechanism of defective crystals is still poorly understood. Here, in this work, using a 5-fold twinned gold (Au) nanocrystal (NC) as a model system, three new coalescence pathways involving detwinning or twinning have been uncovered through atomic-scale dynamic observations in an aberration-corrected transmission electron microscope coupled with atomistic simulations. This demonstrates that beyond crystal size, coalescence growth dynamics involving 5-fold twins (5-FTs) are highly dependent on crystal defect density and the approach pathways of the crystals. When a 5-FT encounters a smaller 5-FT or a smaller NC in a face-to-face way, a new, larger 5-FT is produced at a relatively fast coalescence growth rate; while in a corner-to-corner way, the coalescence dynamics are more retarded and sluggish, which is conducive to the formation of complex multitwined structures rather than 5-FTs. This highlights that the planar defect density and crystal approach pathway influence the coalescence dynamics of crystals containing 5-FT. Moreover, a column-by-column grain boundary (GB) migration mechanism, which results in bent GBs, was also unveiled during the crystal coalescence process. These results enrich the general understanding of the crystal growth theory and provide new insights into the controllable fabrication of 5-FTs by crystal coalescence mechanisms.

crystallization↗
DOE OSTI2021

Exciton-driven antiferromagnetic metal in a correlated van der Waals insulator

Abstract Collective excitations of bound electron-hole pairs—known as excitons—are ubiquitous in condensed matter, emerging in systems as diverse as band semiconductors, molecular crystals, and proteins. Recently, their existence in strongly correlated electron materials has attracted increasing interest due to the excitons’ unique coupling to spin and orbital degrees of freedom. The non-equilibrium driving of such dressed quasiparticles offers a promising platform for realizing unconventional many-body phenomena and phases beyond thermodynamic equilibrium. Here, we achieve this in the van der Waals correlated insulator NiPS 3 by photoexciting its newly discovered spin–orbit-entangled excitons that arise from Zhang-Rice states. By monitoring the time evolution of the terahertz conductivity, we observe the coexistence of itinerant carriers produced by exciton dissociation and a long-wavelength antiferromagnetic magnon that coherently precesses in time. These results demonstrate the emergence of a transient metallic state that preserves long-range antiferromagnetism, a phase that cannot be reached by simply tuning the temperature. More broadly, our findings open an avenue toward the exciton-mediated optical manipulation of magnetism.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Approximate bounds and temperature dependence of adiabatic connection integrands for the uniform electron gas

Thermal density functional theory is commonly used in simulations of warm dense matter, a highly energetic phase characterized by substantial thermal effects and by correlated electrons demanding quantum mechanical treatment. Methods that account for temperature dependence, such as Mermin–Kohn–Sham finite-temperature density functional theory and free energy density functional theory, are now employed with more regularity and available in many standard code packages. However, approximations from zero-temperature density functional theory are still often used in temperature-dependent simulations using thermally weighted electronic densities as an input to exchange–correlation functional approximations, a practice known to miss temperature-dependent effects in the exchange–correlation free energy of these systems. Here, in this work, the temperature-dependent adiabatic connection is demonstrated and analyzed using a well-known parameterization of the uniform electron gas free energy. Useful tools based on this formalism for analyzing and constraining approximations of the exchange–correlation at zero temperature are leveraged for the finite-temperature case. Inspired by the Lieb–Oxford inequality, which provides a lower bound for the ground-state exchange–correlation energy, bounds for the exchange–correlation at finite temperatures are approximated for various degrees of electronic correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Topological resonance in graphene-like materials

Abstract In topological materials, interacting with short and strong optical pulses, electrons can accumulate a topological phase during the pulse. Such phase can compensate the dynamic phase resulting in topological resonance, which is visible as a large inter-band transfer of electron population. We study theoretically the topological resonance in materials of the gapped multilayer graphene type. We show that the resonance can be observed only in the systems with finite bandgap. For graphene monolayer the topological resonance can occur only in the field of an elliptically polarized pulse, while for graphene systems with many layers the topological resonance can be also realized in a linearly polarized pulse.

Physics↗
DOE OSTI2025

Effect of interparticle fields and radiation reaction on beam dynamics

The dynamics of relativistic particles in an intense electromagnetic field can be described by the Landau-Lifshitz (LL) equation, where the radiation reaction (RR) is accounted for via a self-force, and interparticle fields are often neglected as an approximation. However, the inclusion of interparticle fields is necessary to ensure energy-momentum conservation, particularly during coherent emission. Here we present (i) an analytical proof showing that the energy-momentum conservation law of the Hamilton-Rohrlich-Dirac action, which is divergence free and describes a generic system of interacting charges, respects causality and provides physically sensible results; (ii) a simple generalization of the LL equation for many particles evaluated as a function of the total field, i.e., the sum of the external and interparticle fields. By performing first-principles numerical simulations of a neutral, relativistic bunch of electrons and positrons (e − /e + ) colliding with a laser pulse, this theory is shown to satisfy energy-momentum conservation when interparticle fields and RR are simultaneously taken into account; and (iii) the combined effect of interparticle fields and RR primarily affects the tail of the particle energy distribution. Additionally, our first-principles simulations show that the effect of interparticle fields on beam energy loss becomes smaller when most of the radiated energy is incoherent.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1982

Asymptotic freedom in solids - A theorem

A cusp theorem is proved that relates the zero-separation value and slope of two-particle position correlation functions in quantum many-body systems with Coulombic interactions. The theorem is independent of the particle type and symmetry of the wave function. Its proof uses only the integral form of the Schroedinger equation and the continuity and exponential decay of the wave function. It is used to derive a sum rule for the electron-gas structure factor and an exact statement about the screening of point charges. Applications to atomic-orbital-based calculations for H2 and metallic H are described.

Carlsson, A. E.↗
NASA NTRS1987

The evolution of glutathione metabolism in phototrophic microorganisms

Of the many roles ascribed to glutathione (GSH) the one most clearly established is its role in the protection of higher eucaryotes against oxygen toxicity through destruction of thiol-reactive oxygen byproducts. If this is the primary function of GSH then GSH metabolism should have evolved during or after the evolution of oxygenic photosynthesis. That many bacteria do not produce GSH is consistent with this view. In the present study we have examined the low-molecular-weight thiol composition of a variety of phototrophic microorganisms to ascertain how evolution of GSH production is related to evolution of oxygenic photosynthesis. Cells were extracted in the presence of monobromobimane (mBBr) to convert thiols to fluorescent derivatives, which were analyzed by high-pressure liquid chromatography. Significant levels of GSH were not found in the green bacteria (Chlorobium thiosulfatophilum and Chloroflexus aurantiacus). Substantial levels of GSH were present in the purple bacteria (Chromatium vinosum, Rhodospirillum rubrum, Rhodobacter sphaeroides, and Rhodocyclus gelatinosa), the cyanobacteria [Anacystis nidulans, Microcoleus chthonoplastes S.G., Nostoc muscorum, Oscillatoria amphigranulata, Oscillatoria limnetica, Oscillatoria sp. (Stinky Spring, Utah), Oscillatoria terebriformis, Plectonema boryanum, and Synechococcus lividus], and eucaryotic algae (Chlorella pyrenoidsa, Chlorella vulgaris, Euglena gracilis, Scenedesmus obliquus, and Chlamydomonas reinhardtii). Other thiols measured included cysteine, gamma-glutamylcysteine, thiosulfate, coenzyme A, and sulfide; several unidentified thiols were also detected. Many of the organisms examined also exhibited a marked ability to reduce mBBr to syn-(methyl,methyl)bimane, an ability that was quenched by treatment with 2-pyridyl disulfide or 5,5'-bisdithio-(2-nitrobenzoic acid) prior to reaction with mBBr. These observations indicate the presence of a reducing system capable of electron transfer to mBBr and reduction of reactive disulfides. The distribution of GSH in phototrophic eubacteria indicates that GSH synthesis evolved at or around the time that oxygenic photosynthesis evolved.

NASA Discipline Exobiology↗
NASA NTRS1994

Collaborative engineering-design support system

Designing engineering objects requires many engineers' knowledge from different domains. There needs to be cooperative work among engineering designers to complete a design. Revisions of a design are time consuming, especially if designers work at a distance and with different design description formats. In order to reduce the design cycle, there needs to be a sharable design describing the engineering community, which can be electronically transportable. Design is a process of integrating that is not easy to define definitively. This paper presents Design Script which is a generic engineering design knowledge representation scheme that can be applied in any engineering domain. The Design Script is developed through encapsulation of common design activities and basic design components based on problem decomposition. It is implemented using CLIPS with a Windows NT graphical user interface. The physical relationships between engineering objects and their subparts can be constructed in a hierarchical manner. The same design process is repeatedly applied at each given level of hierarchy and recursively into lower levels of the hierarchy. Each class of the structure can be represented using the Design Script.

Lee, Dong HO↗
DOE OSTI2021

Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations

For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals is optimized and independent of the basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in quantum computing such as select configuration interaction (CI) and coupled cluster (CC) methods, it is necessary to have a virtual space that is able to capture a significant amount of electron-electron correlation in the system. The virtual orbitals in a pseudopotential plane-wave Hartree–Fock calculation, because of Coulomb repulsion, are often scattering states that interact very weakly with the filled orbitals. As a result, very little correlation energy is captured from them. The use of virtual spaces derived from the one-electron operators has also been tried, and while some correlations are captured, the amount is quite low. To overcome these limitations, we have been developing new classes of algorithms to define virtual spaces by optimizing orbitals from small pairwise CI Hamiltonians, which we term as correlation optimized virtual orbitals with the abbreviation COVOs. With these procedures, we have been able to derive virtual spaces, containing only a few orbitals, which are able to capture a significant amount of correlation. The focus in this manuscript is on using these derived basis sets to target full CI (FCI) quality results for H2 on near-term quantum computers. However, the initial results for this approach were promising. We were able to obtain good agreement with FCI/cc-pVTZ results for this system with just 4 virtual orbitals, using both FCI and quantum simulations. The quality of the results using COVOs suggests that it may be possible to use them in other many-body approaches, including coupled cluster and Møller–Plesset perturbation theories, and open up the door to many-body calculations for pseudopotential plane-wave basis set methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2006

Utility of MODIS Aerosol Optical Depth for Estimating PM2.5 Exposure in Environmental Public Health Surveillance

As part of the National Environmental Public Health Tracking Network (EPHTN) the National Center for Environmental Health (NCEH) at the Centers for Disease Control and Prevention (CDC) is leading a project called Health and Environment Linked for Information Exchange (HELIX-Atlanta). The goal of developing the National Environmental Public Health Tracking Network is to improve the health of communities. Currently, few systems exist at the state or national level to concurrently track many of the exposures and health effects that might be associated with environmental hazards. An additional challenge is estimating exposure to environmental hazards such as particulate matter whose aerodynamic diameter is less than or equal to 2.5 micrometers (PM(2.5)) HELIX-Atlanta's goal is to examine the feasibility of building an integrated electronic health and environmental data network in five counties of Metropolitan Atlanta, GA (Clayton, Cobb, DeKalb, Fulton, and Gwinnett counties). Under HELIX-Atlanta, pilot projects are being conducted to develop methods to characterize exposure; link health and environmental data; analyze the relationship between health and environmental factors; and communicate findings. NASA Marshall Space Flight Center (NASA/MSFC) is collaborating with CDC to combine NASA earth science satellite observations related to air quality and environmental monitoring data to model surface estimates of PM(2.5) concentrations that can be linked with clinic visits for asthma. From 1999-2000 there were over 9,400 hospitalizations per year in Georgia with asthma as the primary diagnosis. The majority of these hospitalizations occurred in medical facilities in the five most populous Metro-Atlanta counties. Hospital charges resulting from asthma in Georgia are approximately $59 million dollars annually. There is evidence in the research literature that asthmatic persons are at increased risk of developing asthma exacerbations with exposure to environmental factors, including PM(2.5). Thus, HELIX-Atlanta is focusing on methods for characterizing population exposure to PM(2.5) for the Atlanta metropolitan area that could be used in on-going surveillance. While use of the Air Quality System, (AQS) PM(2.5) data alone could meet HELIX Atlanta, specifications, there are only five AQS sites in the Atlanta area, thus the spatial coverage is not ideal. Also, the AQS ground observations are made at time intervals ranging from one hour to six days leaving some temporal gaps. NASA Moderate Resolution Imaging Spectroradiometer (MODIS) satellite Aerosol Optical Depth (AOD) data have the potential for estimating daily ground level PM(2.5) at 10 km resolution over the metropolitan Atlanta area supplementing the AQS ground observations and filling their spatial and temporal gaps.

Al-Hamdan, Mohammad↗