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At least 235 records · Page 13

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NASA NTRS1984

Production and condensation of organic gases in the atmosphere of Titan

The rates and altitudes for the dissociation of atmospheric constituents on Titan are calculated for solar ultraviolet radiation, the solar wind, Saturn magnetospheric particles, the Saturn co-rotating plasma, and cosmic rays. Laboratory experiments show that a variety of simple gas phase organic molecules and more complex organic solids called tholins are produced by such irradiations of simulated Titanian atmospheres. Except for ultraviolet wavelengths longward of the methane photodissociation continuum, most dissociation events occur between about 3100 and 3600 km altitude, corresponding well to the region of EUV opacity detected by Voyager. For a wide variety of simple to moderately complex organic gases in the Titanian atmosphere, condensation occurs below the top of the main cloud deck at about 2825 km. It is proposed that such condensates, begining with CH4 at about 2615 km comprise the principal mass of the Titan clouds. There is a distinct tendency for the atmosphere of Titan to act as a fractional distillation device, molecules of greater complexity condensing out at higher altitudes.

Sagan, C.↗

NASA NTRS1991

Surface reconstruction from scattered data through pruning of unstructured grids

This paper describes an algorithm for reconstructing a surface from a randomly digitized object. Scan data (treated as a cloud of points) is first tesselated out to its convex hull using Delaunay triangulation. The line-of-sight between each surface point and the scanning device is traversed, and any tetrahedra which are pierced by it are removed. The remaining tetrahedra form an approximate solid model of the scanned object. Due to the inherently limited resolution of any scan, this algorithm requires two additional procedures to produce a smooth, polyhedral surface: one process removes long, narrow tetrahedra which span indentations in the surface between digitized points; the other smooths sharp edges. The results for a moderately resolved sample body and a highly resolved aircraft are displayed.

Maksymiuk, C. M.↗

DOE OSTI2025

A foundation model for atomistic materials chemistry

Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science. Over the last decade or so, machine-learned force fields have transformed atomistic modeling by enabling simulations of ab initio quality over unprecedented time and length scales. However, early machine-learning (ML) force fields have largely been limited by (i) the substantial computational and human effort required to develop and validate potentials for each particular system of interest and (ii) a general lack of transferability from one chemical system to the next. Here, we show that it is possible to create a general-purpose atomistic ML model, trained on a public dataset of moderate size, that is capable of running stable molecular dynamics for a wide range of molecules and materials. We demonstrate the power of the MACE-MP-0 model-and its qualitative and at times quantitative accuracy-on a diverse set of problems in the physical sciences, including properties of solids, liquids, gases, chemical reactions, interfaces, and even the dynamics of a small protein. The model can be applied out of the box as a starting or "foundation" model for any atomistic system of interest and, when desired, can be fine-tuned on just a handful of application-specific data points to reach ab initio accuracy. Establishing that a stable force-field model can cover almost all materials changes atomistic modeling in a fundamental way: experienced users obtain reliable results much faster, and beginners face a lower barrier to entry. Foundation models thus represent a step toward democratizing the revolution in atomic-scale modeling that has been brought about by ML force fields.

Batatia, Ilyes↗

NASA NTRS1988

Moderately volatile elements

That the fractionation of moderately volatile and highly volatile elements was a major process in the early solar system is reflected in the variable concentrations of Rb and associated variations in initial Sr-isotopic ratios in chondritic meteorites. Greater knowledge of processes leading to volatile depletion would place stronger constraints on the formation conditions of solid material in the solar system. It will especially become possible to ascertain whether evaporation or incomplete condensation was the major process in establishing the elemental abundance patterns observed in primitive meteorites and planets.

Palme, H.↗

DOE OSTI2020

Novel syntheses of carbazole-3,6-dicarboxylate ligands and their utilization for porous coordination cages

The molecular nature, and thus potential solubility, of coordination cages endows them with a number of advantages as compared to metal–organic frameworks and other extended network solids. However, their lack of three-dimensional connectivity typically limits their thermal stability as inter-cage interactions in these materials are relatively weak. This is particularly the case for carbazole-based coordination cages. Here, we report the design and synthesis of a benzyl-functionalized octahedral coordination cage that displays moderate surface area and increased thermal stability as compared to its unfunctionalized counterpart. Structural analysis suggests the increased thermal stability is a result of aryl–aryl interactions between ligand groups on adjacent cages. We have further adapted the ligand synthesis strategy to afford a novel, high-yielding preparatory route for the isolation of carbazole-3,6-dicarboxylic acid that does not rely on pyrophoric reagents or transition metal catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Sagittal collimating diaboloid: a new grazing-incidence mirror surface for higher-throughput resonant inelastic X-ray scattering spectrometers

A major challenge in soft X-ray spectroscopy is the efficient collection of the emitted X-rays by grazing-incidence mirrors. In this energy range, grazing-incidence mirrors are widely used as optics for the collection of light. The small angle of incidence necessarily limits the collection solid angle of soft X-ray spectrometers. We present a new mirror surface, a sagittal collimating diaboloid, that can both collect and focus light from a point source in an aberration-free manner. The usefulness of this optic in increasing throughput is demonstrated with a realistic example design of a moderate-sized (3 m) medium-resolution resonant inelastic X-ray scattering spectrometer.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Understanding and Developing Dual-Wavelength Olefin Metathesis Polymerizations for the Rapid, Continuous Additive Manufacturing of High-Performance Thermosets

This report details the goals, approach, results, and future needs of a three-year Laboratory Directed Research and Development project funded by Sandia’s Materials Science Research Foundation. In this project, we established basic principles and mechanistic understanding of orthogonal or sequential chemistries for fabricating multi-material or robust materials. We developed numerous additive manufacturing, or 3D-printing, techniques including volumetric solid-state printing, dual-wavelength printing, and lithographic regulation of polymer crystallinity. We leveraged these new printing motifs to expand upon what is possible with manufacturing to give bespoke optical and mechanical performance. Moreover, we discovered new techniques for depolymerization enabling recovery of pristine carbon-fiber and high value electronics under moderate conditions.

36 MATERIALS SCIENCE↗

NASA NTRS1979

Mars south polar spring and summer temperatures - A residual CO2 frost

Viking infrared thermal mapper (IRTM) energy measurements over the Mars south polar cap throughout the Martian spring and summer revealed complex spatial, spectral, and temporal variations. High albedos did not directly correspond with low temperatures, and as the cap shrank to its residual position, it maintained large differences in brightness temperature between the four IRTM surface-sensing bands at 7, 9, 11, and 20 microns. The late summer infrared spectral pattern can be matched by a surface consisting of CO2 frost with 20 micron emissivity of 0.8 and about 6% dark, warm soil under a dusty atmosphere of moderate infrared opacity and spectral properties similar to those measured for the Martian global dust storms. Low temperature, the absence of appreciable water vapor in the south polar atmosphere, and the absence of surface warming expected if H2O were to become exposed, all imply that the residual south polar cap was covered by solid CO2.

Kieffer, H. H.↗

NASA NTRS1983

A study of 60 Gigahertz intersatellite link applications

Applications of intersatellite links operating at 60 GHz are reviewed. Likely scenarios, ranging from transmission of moderate and high data rates over long distances to low data rates over short distances are examined. A limited parametric tradeoff is performed with system variables such as radiofrequency power, receiver noise temperature, link distance, data rate, and antenna size. Present status is discussed and projections are given for both electron tube and solid state transmitter technologies. Monolithic transmit and receive module technology, already under development at 20 to 30 GHz, is reviewed and its extension to 60 GHz, and possible applicability is discussed.

Anzic, G.↗

NASA NTRS1983

A study of 60 GHz intersatellite link applications

Anzic, G.↗

DOE OSTI2020

Alkylation of lignin-derived aromatic oxygenates with cyclic alcohols on acidic zeolites

Moderately strong BAS and spacious microporous environments (i.e., large-pore acidic zeolites HBEA and HY) are important criteria for efficient alkylation of phenols with cyclic alcohols and alkenes, while very strong BAS appear to be responsible for catalyst deactivation. BAS confined in HBEA and HY pores show substantially higher turnover frequencies compared to solids without molecularly sized pore constraints. HBEA favors the formation of mono-alkylates, while enhanced formation of di-alkylates is observed on HY. Dehydration of alcohols always dominates over the alkylation at the onset of the reaction. Carbenium ions, the direct electrophile for aromatic oxygenates, are produced mainly from the adsorption and protonation of olefins. The present study shows that for the alkylation of phenols and cyclic alcohols in apolar liquids, the alcohol concentration should be kept low to avoid the formation of unreactive surface dimers and mitigate their inhibitory effects on olefin adsorption and protonation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2001

Earth-Atmospheric Coupling During Strong Earthquakes by Analyzing MODIS Data

Interactions between the Earth and the atmosphere during major earthquakes (M greater than 5) are the subject of this investigation. Recently a mechanism has been proposed predicting the build-up of positive ground potentials prior to strong earthquake activity. Connected phenomena include: transient conductivity of rocks, injection of currents, possibly also electromagnetic emission and light emission from high points at the surface of the Earth. To understand this process we analyze vertical atmospheric profiles, land surface and brightness (temperature) data, using the Moderate Resolution Imaging Spectroradiometer (MODIS) onboard NASA's Terra satellite launched in December 1999. MODIS covers the entire Earth every 1-2 days in 36 wavelength bands (20 visible and 16 infrared) at different spatial resolutions (250 m, 500 m, and 1 km). Using MODIS data we look for correlations between the atmospheric dynamics and solid Earth processes for the January 2001 strong earthquakes in San Salvador and India. As part of the build-up of positive grounds potential, an IR luminescence is predicted to occur in the 8-12 micrometer band. We use the MODIS data to differentiate between true "thermal" signals and IR luminescence. Indeed, on the basis of a temporal and spatial distribution analysis, a thermal anomaly pattern is found that appears to be related to the seismic activity. Aerosol content and atmospheric instability parameters also change when ground charges build up causing ion emission and leading to a thin aerosol layer over land. We analyze the aerosol content, atmospheric pressure, moisture profile and lifted index. Anomalous trends have been identified in few days prior to the main shocks. The significance of this observation should be explored further using other data sets.

Ouzounov, Dimitar↗

NASA NTRS2008

Low-Temperature Supercapacitors

An effort to extend the low-temperature operational limit of supercapacitors is currently underway. At present, commercially available non-aqueous supercapacitors are rated for a minimum operating temperature of -40 C. A capability to operate at lower temperatures would be desirable for delivering power to systems that must operate in outer space or in the Polar Regions on Earth. Supercapacitors (also known as double-layer or electrochemical capacitors) offer a high power density (>1,000 W/kg) and moderate energy density (about 5 to 10 Wh/kg) technology for storing energy and delivering power. This combination of properties enables delivery of large currents for pulsed applications, or alternatively, smaller currents for low duty cycle applications. The mechanism of storage of electric charge in a supercapacitor -- at the electrical double-layer formed at a solid-electrode/liquid-electrolyte interface -- differs from that of a primary or secondary electrochemical cell (i.e., a battery) in such a manner as to impart a long cycle life (typically >10(exp 6) charge/discharge cycles).

Brandon, Erik J.↗

NASA NTRS2021

Remotely Estimating Total Suspended Solids Concentration in Clear to Extremely Turbid Waters Using a Novel Semi-Analytical Method

Total suspended solids (TSS) concentration is an important biogeochemical parameter for water quality management and sediment-transport studies. In this study, we propose a novel semi-analytical method for estimating TSS in clear to extremely turbid waters from remote-sensing reflectance (Rrs). The proposed method includes three sub-algorithms used sequentially. First, the remotely sensed waters are classified into clear (Type I), moderately turbid (Type II), highly turbid (Type III), and extremely turbid (Type IV) water types by comparing the values of Rrs at 490, 560, 620, and 754 nm. Second, semi-analytical models specific to each water type are used to determine the particulate backscattering coefficients (bbp) at a corresponding single wavelength (i.e., 560 nm for Type I, 665 nm for Type II, 754 nm for Type III, and 865 nm for Type IV). Third, a specific relationship between TSS and bbp at the corresponding wavelength is used in each water type. Unlike other existing approaches, this method is strictly semi-analytical and its sub-algorithms were developed using synthetic datasets only. The performance of the proposed method was compared to that of three other state-of-the-art methods using simulated (N = 1000, TSS ranging from 0.01 to 1100 g/m3) and in situ measured (N = 3421, TSS ranging from 0.09 to 2627 g/m3) pairs of Rrs and TSS. Results showed a significant improvement with a Median Absolute Percentage Error (MAPE) of 16.0% versus 30.2–90.3% for simulated data and 39.7% versus 45.9–58.1% for in situ data, respectively. The new method was subsequently applied to 175 MEdium Resolution Imaging Spectrometer (MERIS) and 498 Ocean and Land Colour Instrument (OLCI) images acquired in the 2003–2020 timeframe to produce long-term TSS time-series for Lake Suwa and Lake Kasumigaura, Japan. Performance assessments using MERIS and OLCI matchups showed good agreements with in situ TSS measurements.

Mulit-Wavelength↗

NASA NTRS1986

Moderate spectral resolution observations of 3 micron absorption features in highly obscured objects

The 3 micron absorption spectra of sources seen in or behind molecular clouds generally show a variety of absorption features. Three separate absorptions are used to explain these features. The cooled-grating array spectrometer (CGAS) at the NASA Infrared Telescope Facility was used to obtain spectra of the late-type mass-loss star OH 0739-12 and the protostars MonR2 IRS-2 and IRS-3 (solid circles). The differences between the spectra are discussed.

Smith, R. G.↗

NASA NTRS1971

Millimeter-wave generation with spiraling electron beams

The feasibility of using the interaction between a thin, solid, spiraling electron beam of 10 to 20 kV energy and a microwave cavity to generate watts of CW millimeter-wave power was investigated. Experimental results are given for several prototype devices operating at 9.4 GHz and at 94 GHz. Power outputs of 5 W, and electronic efficiencies near 3%, were obtained at X band, and moderate gain was obtained at 94 GHz. The small-signal theory gives a good fit to the X-band data, and the device behavior at 94 GHz is as expected from the given beam characteristics. The performance is limited chiefly by the velocity spread in the spiraling electron beam, and once this can be brought under control, high-power generation of millimeter waves appears quite feasible with this type of device.

Kulke, B.↗

NASA NTRS1977

Nebular condensation of moderately volatile elements and their abundances in ordinary chondrites

Two models accounting for the concentrations of moderately volatile elements in ordinary chondrites are discussed. The first relies on an apparent correlation between ordinary chondrite/type-I carbonaceous chondrite abundance ratios and ideal solution-condensation temperatures of such elements as Sn, Cu, Li, Na, and Mn to construct a model in which volatiles are lost as gases before nebular condensation or as finely-divided solids that are incompletely agglomerated, and the condensation/agglomeration efficiency declines as a function of time. The second theory largely discounts this gas-dust diffraction effect and instead proposed condensation on matrix and volatization from chondules and coarse metal grains as mechanisms explaining the apparent existence of three distinct classes of volatile-element abundance in ordinary chondrites.

Wai, C. M.↗

DOE OSTI2023

A multi-MeV alpha particle source via proton-boron fusion driven by a 10-GW tabletop laser

Nuclear fusion between protons and boron-11 nuclei has undergone a revival of interest thanks to the rapid progress in pulsed laser technology. Potential applications of such reaction range from controlled nuclear fusion to radiobiology and cancer therapy. A laser-driven fusion approach consists in the interaction of high-power, high-intensity pulses with H- and B-rich targets. We report on an experiment exploiting proton-boron fusion in CN-BN targets to obtain high-energy alpha particle beams (up to 5 MeV) using a very compact approach and a tabletop laser system with a peak power of ~10 GW, which can operate at high-repetition rate (up to 1 kHz). The secondary resonance in the cross section of proton-boron fusion (~150 keV in the center-of-mass frame) is exploited using a laser-based approach. The generated alpha particles are characterized in terms of energy, flux, and angular distribution using solid-state nuclear-track detectors, demonstrating a flux of ~10 5 particles per second at 10 Hz, and ~10 6 per second at 1 kHz. Hydrodynamic and particle-in-cell numerical simulations support our experimental findings. Potential impact of our approach on future spread of ultra-compact, multi-MeV alpha particle sources driven by moderate intensity (10 16 -10 17 W/cm 2 ) laser pulses is anticipated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗