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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

A Concept for the Inclusion of Analytical and Computational Capability in Existing Systems for Measurement of Neutron Flux

For approximately two decades, efforts have been sponsored by NASA's Marshall Space Flight Center to make possible high-speed, automated classification and quantification of constituent materials in various harsh environments. MSFC, along with the Air Force/Arnold Engineering Development Center, has led the work, developing and implementing systems that employ principles of emission and absorption spectroscopy to monitor molecular and atomic particulates in gas plasma of rocket engine flow fields. One such system identifies species and quantifies mass loss rates in H2/O2 rocket plumes. Other gases have been examined and the physics of their detection under numerous conditions were made a part of the knowledge base for the MSFC/USAF team. Additionally, efforts are being advanced to hardware encode components of the data analysis tools in order to address real-time operational requirements for health monitoring and management. NASA has a significant investment in these systems, warranting a spiral approach that meshes current tools and experience with technological advancements. This paper addresses current systems - the Optical Plume Anomaly Detector (OPAD) and the Engine Diagnostic Filtering System (EDIFIS) - and discusses what is considered a natural progression: a concept for migrating them towards detection of high energy particles, including neutrons and gamma rays. The proposal outlines system development to date, basic concepts for future advancements, and recommendations for accomplishing them.

Patrick, Clinton↗
NASA NTRS1983

A two-year history of atomic frequency standards syntonization in the Deep Space Network

The frequency and timing system (FTS) of the Deep Space Network (DSN) consists of a collection of three sets of clocks driven by independent atomic oscillators. The synchronization of the output frequencies (syntonization) of these oscillators (reference frequency standards) is reported. There is an implied specification of a + or - 5.5 X 10 to the 12th power related to the DSN time synchronization specification of a + or - 100 microseconds. Both the syntonization within the three sets and the syntonization of the sets to the international standard (International Atomic Time) are considered.

Ward, S. C.↗
DOE OSTI2023

Conventional High-Temperature Superconductivity in Metallic, Covalently Bonded, Binary-Guest C–B Clathrates

Inspired by the synthesis of XB 3 C 3 (X = Sr, La) compounds in the bipartite sodalite clathrate structure, density functional theory (DFT) calculations are performed on members of this family containing up to two different metal atoms. A DFT chemical pressure analysis on systems with X = Mg, Ca, Sr, Ba reveals that the size of the metal cation, which can be tuned to stabilize the B–C framework, is key for their ambient-pressure dynamic stability. High-throughput density functional theory calculations on 105 Pm$\bar{3}$ symmetry XYB 6 C 6 binary-guest compounds (where X, Y are electropositive metal atoms) find 22 that are dynamically stable at 1 atm, expanding the number of potentially synthesizable phases by 19 (18 metals and 1 insulator). Here, the density of states at the Fermi level and superconducting critical temperature, T c , can be tuned by changing the average oxidation state of the metal atoms, with T c being highest for an average valence of +1.5. KPbB 6 C 6 , with an ambient-pressure Eliashberg T c of 88 K, is predicted to possess the highest T c among the studied Pm$\bar{3}$n XB 3 C 3 or Pm$\bar{3}$XYB 6 C 6 phases, and calculations suggest it may be synthesized using high-pressure high-temperature techniques and then quenched to ambient conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

Computational Nanotechnology at NASA Ames Research Center, 1996

Some forms of nanotechnology appear to have enormous potential to improve aerospace and computer systems; computational nanotechnology, the design and simulation of programmable molecular machines, is crucial to progress. NASA Ames Research Center has begun a computational nanotechnology program including in-house work, external research grants, and grants of supercomputer time. Four goals have been established: (1) Simulate a hypothetical programmable molecular machine replicating itself and building other products. (2) Develop molecular manufacturing CAD (computer aided design) software and use it to design molecular manufacturing systems and products of aerospace interest, including computer components. (3) Characterize nanotechnologically accessible materials of aerospace interest. Such materials may have excellent strength and thermal properties. (4) Collaborate with experimentalists. Current in-house activities include: (1) Development of NanoDesign, software to design and simulate a nanotechnology based on functionalized fullerenes. Early work focuses on gears. (2) A design for high density atomically precise memory. (3) Design of nanotechnology systems based on biology. (4) Characterization of diamonoid mechanosynthetic pathways. (5) Studies of the laplacian of the electronic charge density to understand molecular structure and reactivity. (6) Studies of entropic effects during self-assembly. Characterization of properties of matter for clusters up to sizes exhibiting bulk properties. In addition, the NAS (NASA Advanced Supercomputing) supercomputer division sponsored a workshop on computational molecular nanotechnology on March 4-5, 1996 held at NASA Ames Research Center. Finally, collaborations with Bill Goddard at CalTech, Ralph Merkle at Xerox Parc, Don Brenner at NCSU (North Carolina State University), Tom McKendree at Hughes, and Todd Wipke at UCSC are underway.

Globus, Al↗
DOE OSTI2021

Broadband electro-optic polarization conversion with atomically thin black phosphorus

Metasurfaces tune polarization In photonic systems, the polarization state of light is typically manipulated with bulky components based on dielectrics and liquid crystals. Active metasurfaces now provide the possibility of shrinking the size of these components to the nanoscale. Biswas et al . demonstrate an active nanophotonic structure capable of versatile electro-optic polarization conversion. Using trilayer black phosphorus sandwiched between electrical gates forming a cavity, they show that the polarization state of light across telecommunication wavelengths can be electrically switched. Such control can be useful for a number of applications in communications, imaging, and beam steering where the wavefront of the propagating light can be actively manipulated. —ISO

Science & Technology - Other Topics↗
NASA NTRS1999

Rydberg States of Lithium and Other Systems

The interesting calculation of retardation corrections to excited atomic state energies is facilitated by the existence of good calculations of the nonrelativistic and nonretarded energies, to which retardation corrections can be added. Here I describe a perturbation method, applicable when the angular momentum is high enough which generates an asymptotic series for the energy. It makes use of generalized polarizabilities of the atomic or ionic core (numerically obtained) but otherwise is completely analytic. It is applied here to the lithium atom in detail, and its application to hydrogen molecular ions is outlined.

Drachman, Richard J.↗
DOE OSTI2023

Analysis of phase stability and chemical segregation in the Mo-V alloys using a generalized embedded atom method potential

A new interatomic potential for the Mo-V system is introduced to facilitate the study of phase stability and mechanical properties at lower temperatures. This potential is based on a generalization of the embedded atom method and includes contributions from embedding energy, explicit two- and three-body interactions and nonlocal many-body interaction terms. The parameters of the potential are optimized by using data from ab initio density functional theory (DFT) calculations. The potential is rigorously validated across a range of physical properties, such as elastic constants, equation of states, phonon dispersion curves, point defect properties and melting temperatures for different compositions. Even though our potential is trained on a small dataset, its accuracy is comparable to available machine learning potentials for Mo and V. Furthermore, our results show that an ordered B2 phase is stable at low temperatures in alloys containing 50% V, but the solid solution phase is stable above 800 K. However, such long-range ordering is not observed in V-rich or Mo-rich alloys. In addition, our results show that V segregates to dislocation cores and grain boundaries.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Hyperthermal-Atomic-Oxygen Generator

Small hyperthermal-atomic-oxygen generator (HAOG) compatible with ultrahigh vacuum (UHV) developed. Provides pure flux of ground-state oxygen atoms with mean kinetic energy of approximately 5 eV, accurately simulating conditions in low orbit around Earth, and mounted on any existing UHV processing or analysis system. HAOG clean and compatible with other UHV processing or diagnostic systems and relatively inexpensive and simple to operate. Valuable in studies involving atomic oxygen because added easily to existing systems.

Outlaw, R. A.↗
DOE OSTI2025

Simulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)

Here, we present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external perturbations. Our method offers insights into nonequilibrium dynamics and excited states across a diverse range of systems, from small organic molecules to large metallic nanoparticles. Benchmarking results demonstrate excellent agreement with established TDDFT implementations and showcase the superior stability of our time integration algorithm, enabling long-term simulations with minimal energy drift. The scalability and efficiency of RMG on massively parallel architectures allow for simulations of complex systems, such as plasmonic nanoparticles with thousands of atoms. Future extensions, including nuclear and spin dynamics, will broaden the applicability of this RT-TDDFT implementation, providing a powerful toolset for studies of photoactive materials, nanoscale devices, and other systems where real-time electronic dynamics is essential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Data on the comprehensive first-principles diffusion study of the aluminum-magnesium system

First-principles calculation of diffusion coefficients between Mg and Al is investigated comprehensively using density functional theory (DFT). The effect of different uncertainty sources arising from first principles calculations has been investigated systematically. These sources include the diffusion model, energetic, entropic and attempt frequency calculations. Variation in self and impurity diffusion coefficients of Mg and Al in stable phases are quantified using different DFT settings and compared with the experiments. Using the optimal DFT settings, diffusion coefficients in metastable phases of Al and Mg are predicted. The dataset refers to “An integrated experimental and computational study of diffusion and atomic mobility of the aluminum-magnesium system” [1].

36 MATERIALS SCIENCE↗
DOE OSTI2022

Theory of nuclear fission

Atomic nuclei are quantum many-body systems of protons and neutrons held together by strong nuclear forces. Under the proper conditions, nuclei can break into two (sometimes three) fragments which will subsequently decay by emitting particles. This phenomenon is called nuclear fission. Since different fission events may produce different fragmentations, the end-products of all fissions that occurred in a small chemical sample of matter comprise hundreds of different isotopes, including α particles, together with a large number of emitted neutrons, photons, electrons and antineutrinos. The extraordinary complexity of this process, which happens at length scales of the order of a femtometer, mostly takes less than a femtosecond but is not entirely over until all the lingering β decays have completed – which can take years – is a fascinating window into the physics of atomic nuclei. While fission may be more naturally known in the context of its technological applications, it also plays a crucial role in the synthesis of heavy elements in astrophysical environments. In both cases, simulations are needed for the many systems or energies inaccessible to experiments in the laboratory. In this context, the level of accuracy and precision required poses formidable challenges to nuclear theory. Overall, the goal of this article is to provide a comprehensive overview of the theoretical methods employed in the description of nuclear fission.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Measuring and directing charge transfer in heterogenous catalysts

Abstract Precise control of charge transfer between catalyst nanoparticles and supports presents a unique opportunity to enhance the stability, activity, and selectivity of heterogeneous catalysts. While charge transfer is tunable using the atomic structure and chemistry of the catalyst-support interface, direct experimental evidence is missing for three-dimensional catalyst nanoparticles, primarily due to the lack of a high-resolution method that can probe and correlate both the charge distribution and atomic structure of catalyst/support interfaces in these structures. We demonstrate a robust scanning transmission electron microscopy (STEM) method that simultaneously visualizes the atomic-scale structure and sub-nanometer-scale charge distribution in heterogeneous catalysts using a model Au-catalyst/SrTiO 3 -support system. Using this method, we further reveal the atomic-scale mechanisms responsible for the highly active perimeter sites and demonstrate that the charge transfer behavior can be readily controlled using post-synthesis treatments. This methodology provides a blueprint for better understanding the role of charge transfer in catalyst stability and performance and facilitates the future development of highly active advanced catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Atomization and combustion properties of flashing injectors

Flashing injection involves expanding a fluid through an injector until a supersaturated state is reached, causing a portion of the fluid to flash to a vapor. This investigation considered the flow, atomization and spreading properties of flashing injectors flowing liquids containing dissolved gases (Jet A/air) as well as superheated liquids (Freon 11). The use of a two stage expansion process, separated by an expansion chamber, was found to be beneficial for good atomization properties of flashing injection - particularly for dissolved gas systems. Both locally homogeneous and separated flow models provided good predictions of injector flow properties. Conventional correlations for drop sizes from pressure atomized and airblast injectors were successfully modified, using the separated flow model to prescribe injector exit conditions, to correlate drop size measurements. Additional experimental results are provided for spray angle and combustion properties of sprays from flashing injectors.

Solomon, A. S. P.↗
NASA NTRS2000

Optical Analysis of Transparent Polymeric Material Exposed to Simulated Space Environment

Many innovations in spacecraft power and propulsion have been recently tested at NASA, particularly in non-chemical propulsion. One improvement in solar array technology is solar concentration using thin polymer film Fresnel lenses. Weight and cost savings were proven with the Solar Concentrator Arrays with Refractive Linear Element Technology (SCARLET)-II array on NASA's Deep Space I spacecraft. The Fresnel lens concentrates solar energy onto high-efficiency solar cells, decreasing the area of solar cells needed for power. Continued efficiency of this power system relies on the thin film's durability in the space environment and maintaining transmission in the 300 - 1000 nm bandwidth. Various polymeric materials have been tested for use in solar concentrators, including Lexan(TM), polyethylene terephthalate (PET), several formulations of Tefzel(Tm) and Teflon(TM), and DC 93-500, the material selected for SCARLET-II. Also tested were several innovative materials including Langley Research Center's CPI and CP2 polymers and atomic oxygen- resistant polymers developed by Triton Systems, Inc. The Environmental Effects Group of the Marshall Space Flight Center's Materials, Processes, and Manufacturing Department exposed these materials to simulated space environment and evaluated them for any change in optical transmission. Samples were exposed to a minimum of 1000 equivalent Sun hours of near-UV radiation (250 - 400 nm wavelength). Materials that appeared robust after near-UV exposure were then exposed to charged particle radiation equivalent to a five-year dose in geosynchronous orbit. These exposures were performed in MSFC's Combined Environmental Effects Test Chamber, a unique facility with the capability to expose materials simultaneously or sequentially to protons, low-energy electrons, high-energy electrons, near UV radiation and vacuum UV radiation. Reflectance measurements can be made on the samples in vacuum. Prolonged exposure to the space environment will decrease the polymer film's transmission and thus reduce the conversion efficiency. A method was developed to normalize the transmission loss and thus rank the materials according to their tolerance to space environmental exposure. Spectral results and the material ranking according to transmission loss are presented.

Edwards, David L.↗
NASA NTRS2021

Atoms to Aircraft to Spacecraft

The next generation of aerospace systems requires materials and structures that combine high performance at high utilization in short missions with the possibility of high rate production, without excessive non-recurring cost, to allow for rate flexibility and shorter structural life cycles. The development of materials and structures that offer this flexibility in rate without negatively influencing performance and economic viability will require a matching and overlapping experimental and computational design approach. The objective is to go from Atom to Airframe to Spaceframe for thermoplastic unidirectional tape based fastener-free assemblies. Thermoplastic composites are chosen as the focus because these materials allow for reversible fusion bonding in every stage of their life cycle after synthesis. Our strategy is to combine multi-scale computational approaches with multi-scale experimental activities to develop an understanding of and capabilities to manufacture custom unidirectional thermoplastic tape. This tape will be the basis for our high-rate multiple-technology manufacturing approach validated by the production of two representative demonstrators for urban air mobility vehicle structures. The multi-disciplinary team will work in an integrated manner to effectively combine computational approaches with experimental approaches at each stage of characteristic manufacturing flows. The team aims for tools and technology to quantify the thermo-rheological aspects of unidirectional tape-based production and assembly of aerospace quality thermoplastic components as well as for validated tools for unidirectional tape-based thermoplastic preform and part design and manufacture. The work will be used to design and build two demonstration structural parts characteristic for urban air mobility vehicles.

Paul Ziehl↗
NASA NTRS1975

Studies of the use of high-temperature nuclear heat from an HTGR for hydrogen production

The results of a study which surveyed various methods of hydrogen production using nuclear and fossil energy are presented. A description of these methods is provided, and efficiencies are calculated for each case. The process designs of systems that utilize the heat from a general atomic high temperature gas cooled reactor with a steam methane reformer and feed the reformer with substitute natural gas manufactured from coal, using reforming temperatures, are presented. The capital costs for these systems and the resultant hydrogen production price for these cases are discussed along with a research and development program.

Peterman, D. D.↗
DOE OSTI2020

Scanning Probe Microscopy in the Information Age

Scanning probe microscopy (SPM) has brought scientific exploration, visualization, and control to nanoscale. A plethora of measurement approaches and techniques devised around SPM enabled probing structure and functionalities crucial for virtually all areas of science. While high-resolution electron microscopy techniques preceded scanning probes, SPM effectively opened the door to probing the structure–property relationship on length scales spanning 100s of micrometers down to a single atom. As the complexity of the material systems and the scientific questions increased, so too did the SPM techniques. Substantial efforts have been dedicated toward the development of better instrumentation platforms, probes, and novel spectroscopic measurements; however, many opportunities related to data processing and acquisition in SPM are just being realized now. This chapter will describe the recent progress in data-driven SPM by giving a broad overview of the field, the foundation of the scanning tunneling microscope (STM) and the atomic force microscope (AFM), as well as a description behind the operating principles and dynamic modes. A comprehensive overview of the multi-frequency techniques, Band excitation, and general acquisition mode SPM is given, setting the context for the application of big data, machine learning, and artificial intelligence in the field of dynamic SPM.

Collins, Liam↗