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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Interplanetary Type II Radio Bursts from Wind/WAVES and Sustained Gamma-Ray Emission from Fermi/LAT: Evidence for Shock Source

We present quantitative evidence that interplanetary type II radio bursts and sustained gamma-ray emission (SGRE) events from the Sun are closely related. Out of about 30 SGRE events reported in Share et al. we consider 13 events that had a duration exceeding 5 hr to exclude any are-impulsive phase gamma-rays. The SGRE duration also has a linear relation with the ending frequency of the bursts. The synchronism between the ending times of SGRE and the type II emission strongly supports the idea that the same shock accelerates electrons to produce type II bursts and protons (>300 MeV) that propagate from the shock to the solar surface to produce SGRE via pion decay. The acceleration of high-energy particles is confirmed by the associated solar energetic particle (SEP) events detected at Earth and/or at the Solar Terrestrial Relations Observatory spacecraft. Furthermore, the presence of >300 MeV protons is corroborated by the fact that the underlying coronal mass ejections (CMEs) had properties identical to those associated with ground-level enhancement events: they had speeds of >2000 km s1 and all were full-halo CMEs. Many SEP events did not have detectable flux at Earth in the >300 MeV energy channels, presumably because of poor magnetic connectivity.

Gopalswamy, Nat↗
NASA NTRS1977

The multiple applications of electrons in space

An electron source such as a simple cathode is a cheap and light device which can serve several technological and scientific purposes in space: (1) electrostatic charging of a spacecraft can be limited by releasing electrons accumulated on the conductive elements of their surface; (2) the erosion of conductive coatings and the ability of conductive paints to withstand the space environment can be evaluated by monitoring the flow of charged particles impinging on their surface; (3) measuring the current collected by the spacecraft surface as a function of its potential with respect to an emitter is a very sensitive diagnostic technique which can yield a number of plasma parameters, such as density and temperature; (4) it is possible to convert the thermal motion of space plasmas into electrical energy by collecting energetic electrons and returning them to the medium as cold particles; (5) a wave in a plasma is characterized by a conduction current density which gives rise to fluctuations of the current flowing to the surface.

Grard, R. J. L.↗
NASA NTRSDate not supplied

Preliminary XANES Analysis of Laboratory Analogs of Titan Tholins

Titan, the largest moon of Saturn, is a fascinating object. It is the only other object in the Solar System, besides Earth, with a dense (1.5 bar at the surface) atmosphere whose composition is dominated by N2, with CH4 as the second most abundant gas. A complex organic chemistry between N2 and CH4, induced by solar UV photons and energetic particles, results in the formation of a large variety of organic compounds, including hydrocarbons (e.g., C2H2, C2H4, C2H6, C3H4, C6H6), nitriles (e.g., HCN, HNC, HC3N, CH3CN, C2N2), as well as larger molecules that include aromatic and heteroaromatic compounds [1]. This complex organic chemistry also leads to the formation of aerosols that play an important role in Titan’s atmospheric dynamics, climate, as well as surface composition and processes. Because of its N2-based dense atmosphere, and its CH4 cycle that resembles the hydrological cycle on Earth, Titan is often considered to be an analog of early Earth. In recent years, Titan’s atmosphere and surface were monitored in detail by the NASA Cassini mission, which orbited the Saturnian system from 2004 to 2017, as well as the ESA Huygens probe, which plunged into Titan’s atmosphere and landed on its surface in 2005.

Titan↗
NASA NTRS2007

Dynamics of Nanoscale Grain-Boundary Decohesion in Aluminum by Molecular-Dynamics Simulation

The dynamics and energetics of intergranular crack growth along a flat grain boundary in aluminum is studied by a molecular-dynamics simulation model for crack propagation under steady-state conditions. Using the ability of the molecular-dynamics simulation to identify atoms involved in different atomistic mechanisms, it was possible to identify the energy contribution of different processes taking place during crack growth. The energy contributions were divided as: elastic energy, defined as the potential energy of the atoms in fcc crystallographic state; and plastically stored energy, the energy of stacking faults and twin boundaries; grain-boundary and surface energy. In addition, monitoring the amount of heat exchange with the molecular-dynamics thermostat gives the energy dissipated as heat in the system. The energetic analysis indicates that the majority of energy in a fast growing crack is dissipated as heat. This dissipation increases linearly at low speed, and faster than linear at speeds approaching 1/3 the Rayleigh wave speed when the crack tip becomes dynamically unstable producing periodic dislocation bursts until the crack is blunted.

Yamakov, V.↗
NASA NTRS2007

Virtual Energetic Particle Observatory for the Heliospheric Data Environment

The heliosphere is pervaded by interplanetary energetic particles, traditionally also called cosmic rays, from solar, internal heliospheric, and galactic sources. The particles species of interest to heliophysics extend from plasma energies to the GeV energies of galactic cosmic rays still measurably affected by heliospheric modulation and the still higher energies contributing to atmospheric ionization. The NASA and international Heliospheric Network of operational and legacy spacecraft measures interplanetary fluxes of these particles. Spatial coverage extends from the inner heliosphere and geospace to the heliosheath boundary region now being traversed by Voyager 1 and soon by Voyager 2. Science objectives include investigation of solar flare and coronal mass ejection events, acceleration and transport of interplanetary particles within the inner heliosphere, cosmic ray interactions with planetary surfaces and atmospheres, sources of suprathermal and anomalous cosmic ray ions in the outer heliosphere, and solar cycle modulation of galactic cosmic rays. The Virtual Energetic Particle Observatory (VEPO) will improve access and usability of selected spacecraft and sub-orbital NASA heliospheric energetic particle data sets as a newly approved effort within the evolving heliophysics virtual observatory environment. In this presentation, we will describe current VEPO science requirements, our initial priorities and an overview of our strategy to implement VEPO rapidly and at minimal cost by working within the high-level framework of the Virtual Heliospheric Observatory (VHO). VEPO will also leverage existing data services of NASA's Space Physics Data Facility and other existing capabilities of the U.S. and international heliospheric research communities.

Cooper, J. F.↗
DOE OSTI2022

Elucidating CO Oxidation Pathways on Rh Atoms and Clusters on the “29” Cu 2 O/Cu(111) Surface

We report single-atom catalysts have attracted a great deal of attention due to their distinct reactivity and potential for cost savings. However, despite the wealth of literature in recent years, identifying the exact nature of the active sites and associated reaction mechanisms remains challenging in many cases. Herein, we take a surface science approach to understand how Rh single atoms and small clusters behave on the thin film “29” Cu 2 O grown on Cu(111). We find that in contrast to Pt, which is present solely as single atoms on the “29” Cu 2 O surface, Rh atoms and clusters coexist and each enable low-temperature CO oxidation, but via different pathways. Specifically, the single Rh atoms produce CO 2 at 444 K via a Mars van Krevelen mechanism whereas the Rh clusters can also dissociate CO, as demonstrated via isotope labeling, and liberate CO 2 at 313 K. Density functional theory (DFT) calculations quantify the energetics of these different pathways and demonstrate that only extended Rh is capable of CO dissociation. Low-temperature scanning tunneling microscopy (STM) reveals that unlike Pt atoms on the same surface, which stay atomically dispersed, the distribution of Rh structures is dependent on pretreatment conditions. DFT calculations reveal the greater tendency of Rh atoms to cluster than Pt, and STM image simulations confirm the active sites. Ambient pressure X-ray photoelectron spectroscopy studies on the same single crystal model systems demonstrate that 1% of a monolayer of Rh on the “29” Cu 2 O thin film significantly accelerates its reduction by CO at 400 K, thus confirming the ultrahigh vacuum surface science findings. Together, these results illustrate how well-defined single crystal experiments are useful in building structure–function relationships that elucidate the reactivity of different ensemble sizes with a level of detail beyond what is possible with high surface area catalysis.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Hypervelocity impact facility for simulating materials exposure to impact by space debris

As a result of man's venturing into space, the local debris contributed by his presence exceeds, at some orbital altitudes, that of the natural component. Man's contribution ranges from fuel residue to large derelect satellites that weigh many kilograms. Current debris models are able to predict the growth of the problem and suggest that spacecraft must employ armor or bumper shields for some orbital altitudes now, and that, the problem will become worse as a function of time. The practical upper limit to the velocity distribution is on the order of 40 km/s and is associated with the natural environment. The maximum velocity of the man-made component is in the 14-16 km/s range. The Long Duration Exposure Facility (LDEF) has verified that the 'high probability of impact' particles are in the microgram to milligram range. These particles can have significant effects on coatings, insulators, and thin metallic layers. The surface of thick materials becomes pitted and the local debris component is enhanced by ejecta from the debris spectrum in a controlled environment. The facility capability is discussed in terms of drive geometry, energetics, velocity distribution, diagnostics, and projectile/debris loading. The facility is currently being used to study impact phenomena on Space Station Freedom's solar array structure, other solar array materials, potential structural materials for use in the station, electrical breakdown in the space environment, and as a means of clarifying or duplicating the impact phenomena on the LDEF surfaces. The results of these experiments are described in terms of the mass/velocity distribution incident on selected samples, crater dynamics, and sample geometry.

Rose, M. F.↗
DOE OSTI2025

Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface

A computationally efficient and transferable approach for modeling reactions at metal/water interfaces could significantly accelerate our understanding and ultimately the development of new catalytic transformations, particularly in the context of the emerging field of biomass conversion. Here, we present a parametrization of Pt–X (X = H, O, C) density-functional tight-binding (DFTB) for addressing this need. We first constructed Pt–H, Pt–O, and Pt–C repulsive potential splines. These pairwise parameters were then augmented to include many-body interactions using the Chebyshev Interaction Model for Efficient Simulation (ChIMES). We compare the geometrical and energetic performances of both DFTB and DFTB/ChIMES methods with DFT reference data across a variety of organic molecules at the platinum surface from nanoparticles to single-crystal surfaces. DFTB shows limited transferability between extended crystal surfaces and small nanoparticles. This transferability is significantly improved through the introduction of three-body interactions with Pt in DFTB/ChIMES, which provides consistent results across various systems, with reductions in the RMSD from around 30 kcal/mol in DFTB to around 10 kcal/mol. We demonstrate the stability and reliability of the obtained parameters by performing metadynamic simulations for the adsorption of phenol on Pt(111). We observe that DFTB itself is undersolvating the surface, leading to only one or two chemisorbed water molecules in a c(4 × 6) unit cell. In contrast, DFTB/ChIMES leads to a coverage of about 0.5 ML and successfully captures the chemisorbed mode of phenol at both the solid/liquid and the solid/gas interfaces. Furthermore, in agreement with experimental measurements, the adsorption at the solid/liquid interface is significantly weaker than that at the solid/gas interface. As a result, we highlight that even with DFTB, where we can accumulate dynamics for more than 1 ns for a given system, the simulations are not fully converged.

Adsorption↗
DOE OSTI2020

Computational and Experimental Mechanistic Insights into the Ethanol-to-Butanol Upgrading Reaction over MgO

The mechanism of ethanol upgrading to higher products is still under debate, especially regarding intermediate species and hydrogenation and dehydrogenation steps. In this work, we conducted a combined theoretical and experimental approach to contribute to this discussion. For such, detailed electronic structure density functional theory calculations (aiming at probing density of states, infrared spectra, geometric parameters, charge densities, and reaction energetics) and diffuse reflectance infrared Fourier transform spectroscopy experiments were carried out revealing the relevance of an appropriate combination of reactive surface sites to support the formation of several intermediates that are formed in the C-C coupling over MgO. The roles of Mg and O sites were also studied under an electronic perspective and different geometrical arrangements. We found that a kink configuration was the most adequate for ethanol to 1-butanol upgrading. Our calculations also gave us arguments to propose distinct reaction routes, whose mutual predominance would depend upon reaction temperature. At temperatures up to 573 K, the so-called β-route, which goes through scission of a Cβ-H bond and formation of an oxametallacycle-like intermediate, would dominate the coupling, whereas at higher temperatures, up to 673 K, a more usual Guerbet mechanism, via an aldol coupling step and then consecutive hydrogenations, would be expected. Here, the theoretical conclusions were followed by a careful experimental strategy using sequential experimental planning techniques in order to estimate accurate parameters with the lowest possible experimental load. Information from these different sources were coupled to develop a mathematical model for the rate of the ethanol upgrading reaction, using a Langmuir-Hinshelwood-Hougen-Watson approach. The developed and statistically validated model adequately described the experimental data at 673 K and 1.1 bar total pressure for ethanol partial pressures in the range from 0 to 20 kPa.

09 BIOMASS FUELS↗
DOE OSTI2025

Hyperfine-to-rotational energy transfer in ultracold atom–molecule collisions of Rb and KRb

Energy transfer between different mechanical degrees of freedom in atom–molecule collisions has been studied and largely understood. However, systems involving spins remain less explored. Here, in this study, we directly observed energy transfer from atomic hyperfine to molecular rotation in the 87 Rb ($| {F}_{a},{M}_{{F}_{a}}\rangle =| 2,2\rangle$) + 40 K 87 Rb (X 1 Σ + , rotational state N = 0) ⟶ Rb ($| 1,1\rangle$) + KRb ( N = 0, 1, 2) collision with state-to-state precision. We also performed quantum scattering calculations that rigorously included the coupling between spin and rotational degrees of freedom at short range under the assumption of rigid-rotor KRb monomers moving along a single potential energy surface. The calculated product rotational state distribution deviates from the observations even after extensive tuning of the atom–molecule potential energy surface. In addition, our ab initio calculations indicate that spin–rotation coupling is enhanced close to a conical intersection that is energetically accessible at short range. This, together with the deviation, suggests that vibrational degrees of freedom and conical intersections play an important part in the coupling. Our observations confirm that spin is coupled to mechanical rotation at short range and establish a benchmark for future theoretical studies.

chemical physics↗
DOE OSTI2025

The Distribution of Ultrahigh-energy Cosmic Rays along the Supergalactic Plane Measured at the Pierre Auger Observatory

Ultrahigh-energy cosmic rays are known to be mainly of extragalactic origin, and their propagation is limited by energy losses, so their arrival directions are expected to correlate with the large-scale structure of the local Universe. In this work, we investigate the possible presence of intermediate-scale excesses in the flux of the most energetic cosmic rays from the direction of the supergalactic plane region using events with energies above 20 EeV recorded with the surface detector array of the Pierre Auger Observatory up to 2022 December 31, with a total exposure of 135,000 km 2 sr yr. The strongest indication for an excess that we find, with a posttrial significance of 3.1σ, is in the Centaurus region, as in our previous reports, and it extends down to lower energies than previously studied. We do not find any strong hints of excesses from any other region of the supergalactic plane at the same angular scale. In particular, our results do not confirm the reports by the Telescope Array Collaboration of excesses from two regions in the Northern Hemisphere at the edge of the field of view of the Pierre Auger Observatory. With a comparable integrated exposure over these regions, our results there are in good agreement with the expectations from an isotropic distribution.

Abdul Halim, A. [Univ. of Adelaide, SA (Australia)↗
NASA NTRS1974

Study of the possibility of using solar radiant energy for welding and brazing metals

The solar spectrum at the surface of the earth is analyzed. A facility for creating concentrated solar radiant energy flux is described, and data on its energetic capabilities are presented. The technology of solar welding by the fusion technique and joining by high-temperature brazing is examined. The use of concentrated solar radiant energy for welding and brazing metals and alloys is shown. The results of mechanical tests and microscopic and macroscopic studies are presented.

Dvernyakov, V. S.↗
NASA NTRS1993

A study of an expanding interplanatary magnetic cloud and its interaction with the earth's magnetosphere - The interplanetary aspect

High time resolution interplanetary magnetic field and plasma measurements of an interplanetary magnetic cloud and its interaction with the earth's magnetosphere on January 14/15, 1988 are interpreted and discussed. It is argued that the data are consistent with the theoretical model of magnetic clouds as flux ropes of local straight cylindrical geometry. The data also suggest that this cloud is aligned with its axis in the ecliptic plane and pointing in the east-west direction. Evidence consisting of the intensity and directional distribution of energetic particle in the magnetic cloud argues in favor of the connectedness of the magnetic field lines to the sun's surface. The intensities of about 0.5 MeV ions is rapidly enhanced and the particles stream in a collimated beam along the magnetic field preferentially from the west of the sun. The particles travel form a flare site along the cloud magnetic field lines, which are thus presumably still attached to the sun.

Farrugia, C. J.↗
NASA NTRS2006

21st Century Lunar Exploration: Advanced Radiation Exposure Assessment

On January 14, 2004 President George W Bush outlined a new vision for NASA that has humans venturing back to the moon by 2020. With this ambitious goal, new tools and models have been developed to help define and predict the amount of space radiation astronauts will be exposed to during transit and habitation on the moon. A representative scenario is used that includes a trajectory from LEO to a Lunar Base, and simplified CAD models for the transit and habitat structures. For this study galactic cosmic rays, solar proton events, and trapped electron and proton environments are simulated using new dynamic environment models to generate energetic electron, and light and heavy ion fluences. Detailed calculations are presented to assess the human exposure for transit segments and surface stays.

Anderson, Brooke↗
NASA NTRS2009

Droplet-Based Production of Liposomes

A process for making monodisperse liposomes having lipid bilayer membranes involves fewer, simpler process steps than do related prior methods. First, a microfluidic, cross junction droplet generator is used to produce vesicles comprising aqueous solution droplets contained in single layer lipid membranes. The vesicles are collected in a lipid-solvent mix that is at most partially soluble in water and is less dense than is water. A layer of water is dispensed on top of the solvent. By virtue of the difference in densities, the water sinks to the bottom and the solvent floats to the top. The vesicles, which have almost the same density as that of water, become exchanged into the water instead of floating to the top. As there are excess lipids in the solvent solution, in order for the vesicles to remain in the water, the addition of a second lipid layer to each vesicle is energetically favored. The resulting lipid bilayers present the hydrophilic ends of the lipid molecules to both the inner and outer membrane surfaces. If lipids of a second kind are dissolved in the solvent in sufficient excess before use, then asymmetric liposomes may be formed.

Ackley, Donald E.↗
NASA NTRS2010

MESSENGER Observations of Extreme Magnetic Tail Loading and Unloading During its Third Flyby of Mercury: Substorms?

During MESSENGER's third flyby of Mercury on September 29, 2009, a variable interplanetary magnetic field produced a series of several minute enhancements of the tail magnetic field hy factors of approx. 2 to 3.5. The magnetic field flaring during these intervals indicates that they result from loading of the tail with magnetic flux transferred from the dayside magnetosphere. The unloading intervals were associated with plasmoids and traveling compression regions, signatures of tail reconnection. The peak tail magnetic flux during the smallest loading events equaled 30% of the magnetic flux emanating from Mercury, and may have reached 100% for the largest event. In this case the dayside magnetic shielding is reduced and solar wind flux impacting the surface may be greatly enhanced. Despite the intensity of these events and their similarity to terrestrial substorm magnetic flux dynamics, no energetic charged particles with energies greater than 36 keV were observed.

Slavin, James A.↗
DOE OSTI2020

From Atom to Engine: Understanding Fundamental Effects of Structure on Combustion Using Tandem Experiment and Computation

The ability to tie structural features to a fuel candidate’s ignition properties provides a path for rational design of advantaged fuels that facilitate higher-efficiency, lower-emitting combustion in engines. The time evolution of a fuel’s radical population directly correlates with global combustion parameters, and because the generated radicals depend on the initial structure and reaction pathways of the fuel molecule, it follows that the molecular structure of a fuel has a direct impact on this cascade, and therefore salient ignition-tied fuel properties. This work aims to understand the impact of structural features in the context of global combustion properties for direct application to emerging engine technologies. Specifically, we highlight the ability to identify potential fuel blendstocks for specific engine strategies by examining and elucidating the radical cascade tied to ignition. A representative subset of alcohols possessing a variety of structural features (e.g. branching, chain length) was selected for study using a robust combination of experimental and computational methods. The approach begins with identifying short-lived radicals and likely abstraction sites upon pyrolysis in a microreactor coupled with photoionization mass spectrometry for direct detection of product species. In tandem, electronic structure calculations were performed to calculate the relevant potential energy surfaces for fuel pyrolysis as well as the subsequent O2 addition-isomerization reactions, which govern ignition behavior. Furthermore, the theoretical energetic and ro-vibrational data are used to calculate rate constants for direct ignition modeling to explore how structural effects impact NTC behavior. The microreactor data combined with electronic structure theory calculations provide a well-informed picture of the reactions relevant to ignition for each fuel in this study, as well as the most likely radicals generated under engine conditions. This thorough fundamental picture of fuel decomposition and ignition chemistry is used to correlate the observed ignition behavior to molecular structural effects.

advanced biofuels↗
DOE OSTI2025

Impact of Interfacial Structure on Heterogeneous Nucleation of Amorphous Carbonates

For this work, classical molecular dynamics simulations were performed to provide physical insight into the impact of interfacial structure on the heterogeneous nucleation of amorphous calcium carbonate (ACC, CaCO 3 ·H 2 O) and amorphous magnesium carbonate (AMC, MgCO 3 ·H 2 O) by using α-quartz as a model substrate. Interfacial structure and energies were computed for ACC and AMC in contact with the (100), (001), and (101) α-quartz surfaces. The simulations showed α-quartz surfaces drew water molecules out of the carbonate nuclei to form a partial hydration layer. The formation of a partial hydration layer and its disruption to the ACC/AMC structure meant the α-quartz–ACC/AMC interfaces were not energetically favored relative to separate α-quartz–water and ACC/AMC–water interfaces and, thus, homogeneous ACC/AMC nucleation was favored over heterogeneous nucleation. The CMD simulations hence provided an atomic-level explanation for a reported nonclassical growth mechanism whereby carbonate minerals grow via homogeneous nucleation and subsequent surface attachment of amorphous intermediates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗