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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Physical conditions for UO formation in laser-produced uranium plumes

Laser-induced plasma spectroscopy is a powerful method for elemental detection and analysis, however the broadening and merging of densely packed spectral lines can make it especially challenging for studying high-Z elements such as uranium and other actinides. In order to understand the processes occurring in laser-induced plasma, it is necessary to evaluate the variation of its thermodynamic parameters. We performed spatiotemporal diagnostics of uranium species in plasma plumes produced by nanosecond near-infrared laser pulses in low- pressure environment. Spatially- and temporally-resolved emission spectroscopy experiments are supported by modeling of uranium emission and its persistence in the plume. Saha-Eggert equation as well as Boltzmann diagrams generated from numerous U I transitions are used to infer temperature. We report the rst measurements of uranium Stark broadening parameters for U I 499.01 nm and U II 500.82 nm transitions. The Stark widths of selected U transitions were measured by comparing their linewidths with the broadening of O I 777.19 nm line. Electron density was found to be on the order of 1016 cm??3, while the temperature was found to be in the range of 3000{8000 K. In addition to enhancing the fundamental understanding of high-Z plasmas under reduced-pressure environments, the knowledge of Stark broadening parameters could improve modeling capabilities and analytical performance of techniques that rely on emission plasma spectroscopy.

(140.3440) Laser-induced breakdown, (280.4788) Opt↗
DOE OSTI2021

Mechanistic Investigation of Dimethylmercury Formation Mediated by a Sulfide Mineral Surface

Mercury (Hg) pollution is a global environmental problem, but many key transformations among 29 various Hg species are not well understood. Although anaerobic microorganisms are the primary 30 producers of monomethylmercury (MMeHg), the abiotic formation of dimethylmercury (DMeHg) 31 from MMeHg have been suggested to account for a large portion of DMeHg in the ocean. It has 32 been shown that abiotic formation of DMeHg from MMeHg can be facilitated by reduced sulfur 33 groups on mineral surfaces. However, a detailed mechanistic understanding of this reaction is 34 lacking. Here we perform density functional theory (DFT) calculations to explore mechanisms of 35 DMeHg formation on the 110 surface of a CdS(s) (hawleyite) nanoparticle. We show that 36 coordination of MMeHg substituents to adjacent reduced sulfur groups protruding from the surface 37 facilitate DMeHg formation and that the reaction proceeds through direct transmethylation from 38 one MMeHg substituent to another. Solvation effects were found to play an important role in the 39 surface reconstruction of the nanoparticle and in decreasing the energetic barrier for DMeHg 40 formation. We also investigate DMeHg formation from MMeHg mediated by organic dithiols and 41 compare the results to those mediated by the mineral surface. In contrast to the surface reaction, 42 the calculations suggest that dithiol-mediated formation of DMeHg instead proceeds through a 43 mechanism in which Hg–Hg interactions activate a methyl group from one MMeHg substituent 44 for intramolecular transfer to the adjacent MMeHg substituent. These findings refine previously 45 proposed mechanisms of abiotic DMeHg formation and fill gaps in our understanding of global 46 Hg cycling in the environment.

Lian, Peng↗
DOE OSTI2024

ENDFtk: A robust tool for reading and writing ENDF-formatted nuclear data

ENDFtk is a recently developed C++ and Python interface to interact with ENDF-6 formatted nuclear data files. It provides a robust and complete interface, allowing the reading and writing of all formats currently part of the ENDF-6 formats manual, as well as some non-ENDF formats used by the NJOY processing code. It provides an interface that mimics the names in the ENDF-6 formats manual as well as an equivalent interface using human-readable attribute names. It is robust and powerful enogh for nuclear data experts to develop complex applications, while also simple enough to be used non-experts to retrieve and manipulate evaluated nuclear data. ENDFtk offers the ability to easily interrogate and manipulate data either in large-scale code projects or in simple Python scripts. Here, in this paper, a brief overview of the interface is given, as well as more substantial examples demonstrating plotting simple data, interacting with more complex data, and writing new data to files. ENDFtk is open source and available for download via GitHub (https://github.com/njoy/ENDFtk).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Benzimidazoles as Metal-Free and Recyclable Hydrides for CO 2 Reduction to Formate

We report a novel metal-free chemical reduction of CO 2 by a recyclable benzimidazole-based organo-hydride, whose choice was guided by quantum chemical calculations. Notably, benzimidazole-based hydride donors rival the hydride-donating abilities of noble-metal-based hydrides such as [Ru(tpy)(bpy)H] + and [Pt(depe) 2 H] + . Chemical CO 2 reduction to the formate anion (HCOO–) was carried out in the absence of biological enzymes, a sacrificial Lewis acid, or a base to activate the substrate or reductant. 13 CO 2 experiments confirmed the formation of H 13 COO – by CO 2 reduction with the formate product characterized by 1H NMR and 13C NMR spectroscopy and ESI-MS. The highest formate yield of 66% was obtained in the presence of potassium tetrafluoroborate under mild conditions. The likely role of exogenous salt additives in this reaction is to stabilize and shift the equilibrium toward the ionic products. After CO 2 reduction, the benzimidazole-based hydride donor was quantitatively oxidized to its aromatic benzimidazolium cation, establishing its recyclability. In addition, we electrochemically reduced the benzimidazolium cation to its organo-hydride form in quantitative yield, demonstrating its potential for electrocatalytic CO 2 reduction. These results serve as a proof of concept for the electrocatalytic reduction of CO 2 by sustainable, recyclable, and metal-free organo-hydrides.

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

Fast growth and high-titer bioproduction from renewable formate via metal-dependent formate dehydrogenase in Escherichia coli

Microbial bioproduction using one-carbon (C1) feedstocks has the potential to decarbonize the manufacturing of materials, fuels, and chemicals. Formate is a promising C1 feedstock, and the realization of industrial, formatotrophic platform organisms is a key goal for C1-based bioproduction. So far, a major limitation for synthetic formatotrophy has been slow energy supply due to slow formate dehydrogenase activity. Here, we implement a fast, metal-dependent formate dehydrogenase complex in a synthetic formatotrophic Escherichia coli utilizing the reductive glycine pathway. After a short-term evolution, we demonstrate formatotrophic growth of E. coli with a doubling time of less than 4.5 h, comparable to the fastest natural formatotrophs. To further explore the potential of a formate-based bioeconomy, this strain is engineered to produce mevalonate, as well as the terpenoid and aviation fuel precursor isoprenol, using formate we generate directly from the electrochemical reduction of CO2. This work demonstrates an improvement in bioproduct titer from formate, achieving the production of 3.8 g/L of mevalonate. Additionally, the abundant and recalcitrant polymer lignin is chemically decomposed into a formate-rich mixture of small organic acids and subsequently bioconverted into mevalonate. Overall, the described fast-growing, formatotrophic bioproduction strain demonstrates that a sustainable formate bioeconomy is within reach.

Cowan, Aidan E↗
DOE OSTI2021

A reporting format for field measurements of soil respiration

Field observations of the soil-to-atmosphere CO2 flux–soil respiration, RS–are a prime example of ‘long tail’ data that historically have had neither centralized databases nor an agreed-upon reporting format. This has hindered scientific transparency, analytical reproducibility, and novel syntheses with respect to this globally-important component of the carbon cycle. Here we propose a new data and metadata reporting format for RS data, based on engagement with a wide range of researchers in the field as well as expert advisory panels. Our goal was a reporting format that would be relevant and useful for synthesis activities, and optimizing data discoverability and usability while not placing an undue burden on data contributors. We describe previous RS data collection efforts, lessons learned from related databases and data-oriented networks (e.g. FLUXNET) in earth and ecological sciences, and the process of community consultation. The proposed reporting format focuses on chamber-level data and metadata, specifying measurement conditions and, for a given measurement period defined by beginning and ending timestamps, a mean RS flux (or CO2 concentration) and associated ancillary measurements. Fundamentally, this format aims to enable findable, accessible, interoperable, and reusable data, while providing ‘future-proofing’ capabilities to support reanalyses using as yet unknown algorithms or approaches. Finally, this proposed RS reporting format is available online, and is intended to be a dynamic document, subject to further community feedback and/or change in the future.

Bond-Lamberty, Benjamin↗
DOE OSTI2020

Development of an autothermal formate-based hydrogen generator: From optimization of formate dehydrogenation conditions to thermal integration with Fuel Cells

Formate received significant attention for storing H2 in chemical bonds using the concept of H2 carriers. In this report, hydrogen generation from formate was optimized systematically by varying reaction variables. Initial mass activity with a turnover frequency of 3200 molH2 molPd–1 h–1 and 92% H2 yield were obtained in sodium formate (7 M 2.0 mL) dehydrogenation over Pd(3 wt %)/C at 80 °C. Influence of formate cations (Na, K, and NH4) on dehydrogenation was also elucidated, presenting that the fastest initial reaction kinetics was achieved with ammonium formate, whereas the highest H2 yield was obtained with potassium formate (PF) in multiple catalyst recycle tests. Finally, an on-site power generation system was integrated, where a proton exchange membrane fuel cell (PEMFC) was operated in conjunction with H2 produced from the custom developed semibatch dehydrogenation reactors. The system operation was demonstrated with continuous feeding of PF to generate H2 and power on demand without an external heat source by utilizing waste heat produced from the PEMFC in a highly efficient manner.

formate dehydrogenation, optimization of reaction ↗
NASA NTRS1993

Model for the formation of silicon carbide from the pyrolysis of dichlorodimethylsilane in hydrogen. I - Silicon formation from chlorosilanes. II - Silicon carbide formation from silicon and methane

In the first part of this work, a model is developed for the deposition of silicon from the reduction of silicon tetrachloride with hydrogen in a tubular reactor at 700-1100 C, at atmospheric pressure. The model is based on gas chromatography of the volatile products of the reaction, followed by gravimetric analysis of total Si deposition on the tube. In the second part of this work, a model is developed for the case of SiC deposition from the pyrolysis of dichlorodimethylsilane in hydrogen under the same reactor conditions. The rate constants derived from a nonlinear regression analysis are reported.

Cagliostro, Domenick E.↗
DOE OSTI2020

Efficient Nighttime Biogenic SOA Formation in a Polluted Residual Layer

Abstract Organic nitrates formed from nighttime reaction between anthropogenic nitrate radicals (NO3) and biogenic volatile organic compounds (BVOCs) are potentially an important but highly uncertain source of secondary organic aerosol (SOA). Here we report on the enhanced nighttime biogenic SOA formation observed in a polluted residual layer over Sacramento, California, the morning of 15 June 2010 during the Carbonaceous Aerosols and Radiative Effects Study (CARES). Trajectory analysis showed that the residual layer air, containing trace amounts of isoprene and monoterpenes left over after nighttime oxidation, was influenced by the San Francisco Bay Area emissions the previous evening. The residual layer aerosol was also enriched in nitrate, with about 64% of it estimated to be in the form of organic nitrates. The nitrate:organic mass ratio of the SOA was about 0.47±0.044, which corresponds to the range typically found in isoprene mononitrates. Assuming the SOA was composed of organic mononitrates, its nominal molecular weight was estimated at 186±11 g mol-1, consistent with the highly functionalized isoprene hydroxynitrates that have been observed in the particle phase in the southeast United States. Overall, our findings show that the efficiency of nighttime biogenic SOA formation, expressed as the change in organic aerosol mass relative to carbon monoxide (?OA/?CO), was about 100 µg m-3 ppmv, which falls in the range 77-157 µg m-3 ppmv previously estimated for enhanced daytime SOA formation from mixed anthropogenic and biogenic emissions during CARES.

Zaveri, Rahul A.↗
DOE OSTI2019

Plume dynamics and gas-phase molecular formation in transient laser-produced uranium plasmas

The dynamics of expansion, thermodynamics, and chemical reactions in laser-produced plasmas is of general interest for all laser ablation applications. This study investigates the complex morphology and behavior of reactive species in nanosecond laser-produced uranium plasmas. Comparing plasma morphology in various inert and reactive ambient gases provides information about the role of gas-phase chemistry in plume hydrodynamics. Background gases including nitrogen and argon foster collisional interactions leading to more significant plume confinement and the increase in persistence of uranium species. On the other hand, environments containing reactive gases such as oxygen promote chemical reactions between the plasma and ambient species. By comparing the expansion dynamics of uranium plumes in nitrogen, air, and argon, we discover that chemical reactions modify the hydrodynamics of the plume at later times of its evolution in the air background. Furthermore, we observe that varying the concentration of oxygen in the fill gas promotes different reaction pathways that lead to the formation of uranium oxides. The reaction pathways from atoms to diatomic to polyatomic molecules strongly vary with ambient oxygen concentration. Lower oxygen concentrations enhance the formation of uranium monoxide from atomic uranium, whereas higher oxygen concentrations tend to depopulate both atomic uranium and uranium monoxide concentrations through the formation of more complex uranium oxides.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Band Energy Dependence of Defect Formation in the Topological Semimetal Cd3As2

Cadmium Arsenide (Cd3As2) is a prototypical Dirac semimetal that manifests topological properties in a 3D bulk material. In defect-free Cd3As2, the Fermi level lies at a minimum in the density of states at the Dirac point, but experimentally it forms with excess electron carriers and an elevated EF, thereby masking the topological features. To computationally study the self-doping of Cd3As2, we combine density functional theory (DFT) calculations for defect formation energies with quasi-particle self-consistent GW (QSGW) electronic structure calculations. We demonstrate an innate dependence of the point defect formation energies on carrier concentrations and use the QSGW calculated density of states to extrapolate formation energies to arbitrary electron concentrations. This approach allows the quantitative modeling of thermodynamic defect equilibria in topological semimetals and is used to predict how Cd3As2 growth conditions affect the position of EF relative to the Dirac point.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗
DOE OSTI2023

A Novel Resilience-Oriented Cellular Grid Formation Approach for Distribution Systems with Behind-the-Meter Distributed Energy Resources

This paper presents a resilience-oriented cellular grid formation approach to achieve scalable and reconfigurable community microgrid operations for distribution systems with behind-the-meter distributed energy resources. A set of interconnected solar photovoltaics, energy storage systems, and load is termed as a cell, implying a subset of the grid that can operate independently using its own resources. Cells are identified such that each cell inherently has sufficient energy resources to black start and can provide a certain level of backup power for its load under the loss of utility power supply. The proposed cell formation approach builds on a unique self-organizing map-based method (SomRes) to quantify a system's resilience. Using SomRes and a non-dominated sorting-based genetic algorithm (NSGA-II), a fast and efficient cell formation algorithm is developed to identify cells in a distribution system that are resilient against extreme events. The efficacy of the proposed approach is demonstrated on a numerical model of a real distribution feeder in Colorado, United States.

distributed energy resource↗
NASA NTRS2004

Precision Formation Keeping at L2 Using the Autonomous Formation Flying Sensor

Recent advances in formation keeping for large numbers of spacecraft using the Autonomous Formation Flying are presented. This sensor, currently under development at JPL, has been identified as a key component in future formation flying spacecraft missions. The sensor provides accurate range and bearing measurements between pairs of spacecraft using GPS technology. Previous theoretical work by the authors has focused on developing a decentralized scheduling algorithm to control the tasking of such a sensor between the relative range and bearing measurements to each node in the formation. The resulting algorithm has been modified to include switching constraints in the sensor. This paper also presents a testbed for real time validation of a sixteen-node formation based on the Stellar Imager mission. Key aspects of the simulation include minimum fuel maneuvers based on free-body dynamics and a three body propagator for simulating the formation at L2.

McLoughlin, Terence H.↗
NASA NTRS2014

Formation of Fe/mg Smectite Under Acidic Conditions from Synthetic Adirondack Basaltic Glass: an Analog to Fe/mg Smectite Formation on Mars

Smectite has been detected as layered material hundreds of meters thick, in intracrater depositional fans, in plains sediments, and deposits at depth on Mars. If early Mars hosted a dense CO2 atmosphere, then extensive carbonate should have formed in the neutral/alkaline conditions expected for smectite formation. However, large carbonate deposits on Mars have not been discovered. Instead of neutral to moderately alkaline conditions, early Mars may have experienced mildly acidic conditions that allowed for Fe/Mg smectite formation but prevented widespread carbonate formation. The objective of this work is to demonstrate that Fe(II)/Mg saponite and nontronite can form in mildly acidic solutions (e.g., pH 4). Synthetic basaltic glass (< 53 microns) of Adirondack rock class composition was exposed to pH 4 (acetic acid buffer) and N2 purged (anoxic) solutions amended with 0 and 10 mM Mg or Fe(II). Basaltic glass in these solutions was heated to 200 C in batch reactors for 1, 7, and 14 days. X-ray diffraction analysis of reacted materials detected the presence of phyllosilicates as indicated by a approx. 15.03-15.23Angstroms (001) peak. Smectite was confirmed as the phyllosilicate after treatments with glycerol and KCl and heating to 550 C. Trioctahedral saponite was confirmed by the presence of a 4.58 to 4.63 Angstroms (02l) and 1.54Angstroms (060) peaks. Saponite concentration was highest, as indicated by XRD peak intensity, in the 10 mM Mg treatment followed by the 0 mM and then 10 mM Fe(II) treatments. This order of sapontite concentration suggests that Fe(II) additions may have a role in slowing the kinetics of saponite formation relative to the other treatments. Nontronite synthesis was attempted by exposing Adirondack basaltic glass to pH 4 oxic solutions (without N2 purge) at 200 C for 14 days. X-ray diffraction analysis indicated that mixtures of trioctahedral (saponite) and dioctahedral (nontronite) may have formed in these experiments based on the 02l and 060 peaks. Moessbauer analysis coupled with future experiments are planned to verify if nontronite can be formed under mildly acidic and oxic conditions. Results of this work demonstrate that acidic conditions could have occurred on an early Mars, which allowed for smectite formation but inhibited carbonate formation.

Sutter, B.↗
NASA NTRS2017

Smectite Formation in the Presence of Sulfuric Acid: Implications for Acidic Smectite Formation on Early Mars

The excess of orbital detection of smectite deposits compared to carbonate deposits on the martian surface presents an enigma because smectite and carbonate formations are both favored alteration products of basalt under neutral to alkaline conditions. We propose that Mars experienced acidic events caused by sulfuric acid (H2SO4) that permitted phyllosilicate, but inhibited carbonate, formation. To experimentally verify this hypothesis, we report the first synthesis of smectite from Mars-analogue glass-rich basalt simulant (66 wt% glass, 32 wt% olivine, 2 wt% chromite) in the presence of H2SO4 under hydrothermal conditions (approximately 200 degC). Smectites were analyzed by X-ray diffraction, Mossbauer spectroscopy, visible and near-infrared reflectance spectroscopy and electron microprobe to characterize mineralogy and chemical composition. Solution chemistry was determined by Inductively Coupled Plasma Mass Spectrometry. Basalt simulant suspensions in 11-42 mM H2SO4 were acidic with pH less than or equal to 2 at the beginning of incubation and varied from acidic (pH 1.8) to mildly alkaline (pH 8.4) at the end of incubation. Alteration of glass phase during reaction of the basalt simulant with H2SO4 led to formation of the dioctahedral smectite at final pH approximately 3 and trioctahedral smectite saponite at final pH approximately 4 and higher. Anhydrite and hematite formed in the final pH range from 1.8 to 8.4 while natroalunite was detected at pH 1.8. Hematite was precipitated as a result of oxidative dissolution of olivine present in Adirondack basalt simulant. Formation of secondary phases, including smectite, resulted in release of variable amounts of Si, Mg, Na and Ca while solubilization of Al and Fe was low. Comparison of mineralogical and solution chemistry data indicated that the type of smectite (i.e., dioctahedral vs trioctahedral) was likely controlled by Mg leaching from altering basalt and substantial Mg loss created favorable conditions for formation of dioctahedral smectite. We present a model for global-scale smectite formation on Mars via acid-sulfate conditions created by the volcanic outgassing of SO2 in the Noachian and early Hesperian.

Smectite↗
DOE OSTI2024

Synthesis and structural characterization of 2,2’-bipyridine zinc formate: Analysis of formate bonding and hydrosilylation of CO 2 and carbonyl compounds

The zinc formate compound (bipy)Zn(O 2 CH) 2 is obtained via the reaction of Zn(O 2 CH) 2 with 2,2’-bipyridine (bipy). In addition, (bipy)Zn(O 2 CH) 2 may be formed from zinc hydride via addition of bipy followed by addition of (i) HCO 2 H and (ii) CO 2 . The molecular structure of (bipy)Zn(O 2 CH) 2 has been determined by X-ray diffraction, thereby demonstrating that it exists as a monomeric species with a distorted tetrahedral zinc center and monodentate formate ligands. Analysis of the bonding within the formate ligand indicates that the zinc–formate moiety is not best represented by a Zn–O–C(=O)H resonance structure, but instead possesses a significant ionic component that reduces the C=O bond order and increases the C–O bond order. The formate compound (bipy)Zn(O 2 CH) 2 participates in hydrosilylation transformations involving CO 2 and carbonyl compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗