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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Imaging and Analysis of Insoluble Electrorefiner Material

Throughout pyroprocessing efforts at the Hot Fuel Examination Facility (HFEF), insoluble material has accumulated in the Electrorefiner (ER) vessel. The objective of this effort was to analyze the accumulated material to determine its origin. Material was removed from the ER salt bath and distilled to remove excess salt prior to performing analysis. Three samples were sent for chemical and isotopic analysis and underwent an ethyl acetate-bromine dissolution to segregate the oxide fraction from the metal fraction. Actinide concentrations were determined using a quadrupole–inductively coupled plasma–mass spectrometer (Q-ICP-MS). Three additional samples were sent for morphologic and elemental analysis by scanning electron microscopy (SEM) with Energy Dispersive X-ray (EDX) analysis at the Irradiated Materials Characterization Laboratory (IMCL). Analyses suggest that the material is primarily composed of UO2. with a small fraction of metal. This study draws no single conclusion as to the origin of the insoluble material in the ER. The particle sizes and morphologies observed in SEM micrographs indicate that the larger particles observed may be a result of introducing material to the ER that has not been completely reduced in Oxide Reduction (OR) operations, which precede electrorefining. Smaller particles may be due to reactions with oxygen and moisture present in HFEF. This research suggests that microscopic analysis of fuel particles before and after OR operations (including after distillation) as well as the uranium product collected on the cathode in the ER would increase understanding about particle morphology within the pyrochemical process.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Evaluation of Technologies to Mitigate the Presence of Gaseous Elemental Mercury in Waste Disposal Containers

A study was conducted to evaluate sorbent technologies that can mitigate the presence of elemental mercury (Hg⁰) in waste containers for mercury-contaminated debris (MCD). Decontamination and demolition (D&D) activities at the Y-12 National Security Complex (Y-12) and other U.S. Department of Energy (DOE) Oak Ridge Reservation (ORR) facilities generate MCD requiring offsite disposal. The debris is packaged in appropriate waste containers and may be temporarily stored onsite prior to transport for treatment and/or disposal. During transportation of loads that had no visible liquid Hg at the point of origin, temperature changes can cause Hg⁰ to evaporate, condense, and form droplets on container walls. Furthermore, vibration during transportation could cause beads of Hg to be released from the debris, container walls, and ceiling, resulting in pools of liquid Hg⁰ on the container floor. Waste acceptance criteria (WAC) limitations for commercial disposal facilities, the Nevada National Security Site (NNSS), and ORR mixed low-level waste landfills prohibit the presence of any free liquids in containers identified as a solid waste form. Potential solutions to mitigate the presence of residual liquids that could be formed through vapor condensation include the use of sorbents or similar materials to capture and stabilize volatile Hg⁰ vapors and thus ensure compliance with landfill WAC requirements. This report summarizes data from small-scale laboratory experiments conducted to evaluate sorbent materials for Hg⁰ vapor suppression and sorption of liquid Hg⁰ that could form under relevant transportation and disposal conditions. A series of experiments was conducted to evaluate commercial sorbent materials and their effectiveness for Hg⁰ sorption across a temperature range from 19.4°C to 60°C. The impact of residual moisture on sorption was investigated under relevant conditions, and leaching tests were performed to assess the stability of Hg⁰ captured sorbent materials. The results provide estimates for sorbent quantities needed for a given Hg⁰ mass loading based on experimental results exposing sorbents to gaseous and liquid Hg⁰ at various mass ratios. Overall, sorbents that were most effective for Hg⁰ vapor suppression were brominated activated carbons, mackinawite-based sorbents coated on vermiculite, and sulfur-modified granular activated carbon. Elevated temperatures and moisture conditions did not result in significant increases of Hg⁰ headspace concentrations, and the materials also demonstrated high sorption capacities for the sorption of liquid Hg⁰.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Attosecond Time Delay Trends across the Isoelectronic Noble Gas Sequence

The analysis and measurement of Wigner time delays can provide detailed information about the electronic environment within and around atomic and molecular systems, with one the key differences being the lack of a long-range potential after a halogen ion undergoes photoionization. In this work, we use relativistic random-phase approximation to calculate the average Wigner delay from the highest occupied subshells of the atomic pairings (2p, 2s in Fluorine, Neon), (3p, 3s in Chlorine, Argon), (4p, 4s, 3d, in Bromine, Krypton), and (5p, 5s, 4d in Iodine, Xenon). The qualitative behaviors of the Wigner delays between the isoelectronic pairings were found to be similar in nature, with the only large differences occurring at photoelectron energies less than 20 eV and around Cooper minima. Interestingly, the relative shift in Wigner time delays between negatively charged halogens and noble gases decreases as atomic mass increases. All atomic pairings show large differences at low energies, with noble gas atoms showing large positive Wigner delays, while negatively charged halogen ions show negative delays. The implications for photoionization studies in halide-containing molecules is also discussed.

Grafstrom, Brock↗
DOE OSTI2022

Electron-Deficient Ru(II) Complexes as Catalyst Precursors for Ethylene Hydrophenylation

Ruthenium(II) complexes with the general formula TpRu(L)(NCMe)Ph (Tp = hydrido(trispyrazolyl)borate, L = CO, PMe 3 , P(OCH 2 ) 3 CEt, P(pyr) 3 , P(OCH 2 ) 2 (O)CCH 3 ) have previously been shown to catalyze arene alkylation via Ru-mediated arene C–H activation including the conversion of benzene and ethylene to ethylbenzene. Previous studies have suggested that the catalytic performance of these TpRu(II) catalysts increases with reduced electron-density at the Ru center. Herein, three new structurally related Ru(II) complexes are synthesized, characterized, and studied for possible catalytic benzene ethylation. TpRu(NO)Ph 2 exhibited low stability due to the facile elimination of biphenyl. The Ru(II) complex (Tp Br3 )Ru(NCMe)(P(OCH 2 ) 3 CEt)Ph (Tp Br3 = hydridotris(3,4,5-tribromopyrazol-1-yl)borate) showed no catalytic activity for the conversion of benzene and ethylene to ethylbenzene, likely due to the steric bulk introduced by the bromine substituents. (Ttz)Ru(NCMe)(P(OCH 2 ) 3 CEt)Ph (Ttz = hydridotris(1,2,4-triazol-1-yl)borate) catalyzed approximately 150 turnover numbers (TONs) of ethylbenzene at 120 °C in the presence of Lewis acid additives. Here, we compare the activity and features of catalysis using (Ttz)Ru(NCMe)(P(OCH 2 ) 3 CEt)Ph to previously reported catalysis based on TpRu(L)(NCMe)Ph catalyst precursors.

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

The Influence of Disorder in the Synthesis, Characterization and Applications of a Modifiable Two-Dimensional Covalent Organic Framework

Two-dimensional covalent organic frameworks (2D-COFs) have been of increasing interest in the past decade due to their porous structures that ideally can be highly ordered. One of the most common routes to these polymers relies on Schiff-base chemistry, i.e., the condensation reaction between a carbonyl and an amine. In this report, we elaborate on the condensation of 3,6-dibromobenzene-1,2,4,5-tetraamine with hexaketocyclohexane (HKH) and the subsequent carbonylation of the resulting COF, along with the possibility that the condensation reaction on HKH can result in a trans configuration resulting in the formation of a disordered 2D-COF. This strategy enables modification of COFs via bromine substitution reactions to place functional groups within the pores of the materials. Ion-sieving measurements using membranes from this COF, reaction of small molecules with unreacted keto groups along with modeling studies indicate disorder in the COF polymerization process. We also present a Monte Carlo simulation that demonstrates the influence of even small amounts of disorder upon both the 2D and 3D structure of the resulting COF.

carboxylated pores↗
DOE OSTI2026

Recycling of Printed Circuit Boards to Recover Critical Materials

The printed circuit board (PCB), a central component of most electronic devices, represents a significant fraction of the electronic product waste stream. The complex composition of PCBs, consisting of metals, polymers, and fiberglass, requires specialized recovery steps to reclaim valuable and critical materials and the safe disposal of brominated compounds. In this review paper, we describe the current state of critical material recovery and traditional recycling technologies and identify key obstacles to large-scale implementation. Metals present at high concentrations, such as copper, lead, and iron, are conventionally recovered from PCBs using hydrometallurgical, pyrometallurgical, or electrometallurgical processes. Hydrometallurgical methods achieve high selectivity through chemical leaching but pose significant challenges for effluent and reagent recovery. Pyrometallurgical methods facilitate rapid metal separation through smelting but require substantial energy and may release harmful gases. Electrometallurgical techniques produce high-purity metals but are constrained by pretreatment requirements and the consumption of energy. The non-metallic fraction of PCB waste is recycled using thermochemical conversion, microwave-aided heating, and direct recycling of epoxy–fiberglass composites, enabling material or energy recovery. The recovered polymer from direct recycling may have reduced mechanical strength and poor compatibility with new polymer matrices, and the resulting products from the thermal conversion suffer from incomplete conversion, degradation of quality, and residual contamination, as compared to synthetic polymers. Recent process developments have focused on extracting rare earth and supply-critical materials present at lower concentrations in the waste stream. The literature on existing and emerging approaches for recycling PCB wastes is reviewed to identify sustainable, economically viable, and environmentally responsible strategies for the recovery and reuse of critical materials from waste streams.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Arctic tropospheric ozone: assessment of current knowledge and model performance

As the third most important greenhouse gas (GHG) after carbon dioxide (CO 2 ) and methane (CH 4 ), tropospheric ozone (O 3 ) is also an air pollutant causing damage to human health and ecosystems. This study brings together recent research on observations and modeling of tropospheric O 3 in the Arctic, a rapidly warming and sensitive environment. At different locations in the Arctic, the observed surface O 3 seasonal cycles are quite different. Coastal Arctic locations, for example, have a minimum in the springtime due to O 3 depletion events resulting from surface bromine chemistry. In contrast, other Arctic locations have a maximum in the spring. The 12 state-of-the-art models used in this study lack the surface halogen chemistry needed to simulate coastal Arctic surface O 3 depletion in the springtime; however, the multi-model median (MMM) has accurate seasonal cycles at non-coastal Arctic locations. There is a large amount of variability among models, which has been previously reported, and we show that there continues to be no convergence among models or improved accuracy in simulating tropospheric O 3 and its precursor species. The MMM underestimates Arctic surface O 3 by 5% to 15% depending on the location. The vertical distribution of tropospheric O 3 is studied from recent ozonesonde measurements and the models. The models are highly variable, simulating free-tropospheric O 3 within a range of ±50% depending on the model and the altitude. The MMM performs best, within ±8% for most locations and seasons. However, nearly all models overestimate O 3 near the tropopause (~300 hPa or ~8 km), likely due to ongoing issues with underestimating the altitude of the tropopause and excessive downward transport of stratospheric O 3 at high latitudes. For example, the MMM is biased high by about 20% at Eureka. Observed and simulated O 3 precursors (CO, NO x , and reservoir PAN) are evaluated throughout the troposphere. Models underestimate wintertime CO everywhere, likely due to a combination of underestimating CO emissions and possibly overestimating OH. Throughout the vertical profile (compared to aircraft measurements), the MMM underestimates both CO and NO x but overestimates PAN. Perhaps as a result of competing deficiencies, the MMM O 3 matches the observed O 3 reasonably well. Our findings suggest that despite model updates over the last decade, model results are as highly variable as ever and have not increased in accuracy for representing Arctic tropospheric O 3 .

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Impacts of sea ice leads on sea salt aerosols and atmospheric chemistry in the Arctic

Abstract. The processes contributing to Arctic cold-season (November–April) sea salt aerosols (SSAs) remain uncertain. Observations from coastal Alaska suggest that emissions from open leads in sea ice, which are not included in climate models, may play a dominant role. Their Arctic-wide significance has not yet been quantified. Here, we create an emission parameterization of SSAs from leads by combining satellite data of lead area (the Advanced Microwave Scanning Radiometer–Earth Observation System (AMSR-E) product) and a chemical transport model (GEOS-Chem) to quantify pan-Arctic SSA emissions from leads during the cold season from 2002 to 2008 and to predict their impacts on atmospheric chemistry, evaluating the results of our simulated SSAs against in situ observations. The AMSR-E product detects large leads with certainty (> 3 km in size), and, hence, our study is limited to quantifying emissions from large leads. Lead emissions vary seasonally and interannually. Simulated total monthly SSA emissions increase by 1.1 %–1.8 % (≥60° N latitude) and 5.6 %–7.5 % (≥75° N) for the 2002–2008 cold seasons. SSA concentrations primarily increase at the location of leads, where standard model concentrations are low. GEOS-Chem overestimates SSA concentrations at Arctic sites compared to ground observations, even when lead emissions are not included, suggesting underestimation of SSA sinks and/or uncertainties in SSA emissions from blowing snow and the open ocean. Multi-year monthly mean surface bromine atom (Br) concentrations increase by 2.8 %–8.8 % due to SSAs from leads for the 2002–2008 cold seasons. Changes in ozone concentrations are negligible. While leads contribute < 10 % to Arctic-wide SSA emissions in the years 2002–2008, these emissions occur in regions of low background aerosol concentrations. Leads may increase in frequency under future climate change, which could increase SSA emissions from leads.

Emme, Erin J. (ORCID:0000000268406352)↗
DOE OSTI2024

Iodine speciation in basaltic melts at depth

The speciation of iodine in basalts has been investigated by combining in situ X-ray diffraction at high pressures and temperatures up to 4.9 GPa and 1600 °C, and Raman spectroscopy on recovered high pressure glasses at ambient conditions. Both methods point to iodine being oxidized in basalts, whether molten or quenched as glasses. Observed interatomic distances and Raman vibrational modes are consistent with iodine being dissolved as complex iodate groups alike polyiodates or periodates, not as IO$^-_3$ groups. Iodine speciation in basalts therefore seems to reflect a trend amongst halogens, with lighter chlorine bonding to network modifying cations, and bromine changing affinity from network modifying cations to oxygen anions under pressure. In the absence of a fluid aqueous phase, iodine could thus reach the Earth’s surface in basaltic magmas as an oxide, not as a reduced species.

58 GEOSCIENCES↗
DOE OSTI2020

Nanostructure-containing organic-metal halide perovskites

Described herein is a device that includes an alkyl ammonium metal halide perovskite layer, and a nanostructured semiconductor layer in physical contact with the alkyl ammonium metal halide perovskite layer. The alkyl ammonium metal halide perovskite layer may include methyl ammonium cations. The alkyl ammonium metal halide perovskite layer may include anions of at least one of chlorine, bromine, astatine, and/or iodine. The alkyl ammonium metal halide perovskite layer may include cations of a metal in a 2+ valence state. The metal may include at least one of lead, tin, and/or germanium.

14 SOLAR ENERGY↗
DOE OSTI2020

Optically clear photo-polymerization resists for additive manufacturing of radiopaque parts

According to one embodiment, a method includes contacting a triiodobenzoic acid with an oxalyl chloride in a solvent whereby triiodobenzoyl chloride is formed, contacting diethanolamine with triiodobenzoyl chloride where triiodobenzoic diol amine is formed, and forming an acrylate of triiodobenzoic diol amine with acryloyl chloride where an organoiodine compound is formed. According to another embodiment, an optically clear photopolymer resist blend for additive manufacturing includes a radiopaque pre-polymer compound where the compound includes at least one of the following: iodine, bromine, tin, lead, or bismuth. The resist blend also includes a photoinitiator, a polymerization inhibitor, and a base pre-polymer.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Flow battery with electrolyte rebalancing system

The present invention relates to flow battery systems including a flow battery and an electrolyte rebalancing system. In accordance with certain embodiments, the electrolytes used in the systems of the present invention are aqueous, and in one embodiment, bromine species are used as redox-active species.

Chen, Qing↗
DOE OSTI2022

Thermally stable hydrocarbon-based anion exchange membrane and ionomers

An anion exchange membrane is composed of a copolymer of 1,1-diphenylethylene and one or more styrene monomers, such as 4-tert-butylstyrene. The copolymer includes a backbone substituted with a plurality of ionic groups coupled to phenyl groups on the backbone via hydrocarbyl tethers between about 1 and about 7 carbons in length. High-temperature conditions enabled by these copolymers enhance conductivity performance, making them particularly suitable for use in anion exchange membranes in fuel cells, electrolyzers employing hydrogen, ion separations, etc. The properties of the membranes can be tuned via the degree of functionalization of the phenyl groups and selection of the functional groups, such as quaternary ammonium groups. Several processes can be used to incorporate the desired ionic functional groups into the polymers, such as chloromethylation, radical bromination, Friedel-Crafts acylation and alkylation, sulfonation followed by amination, or combinations thereof.

Lee, Sangwoo↗
DOE OSTI2022

In-situ polymerization to protect lithium metal electrodes

An electrode including an electrode active material including lithium (Li) and a polymer layer coating at least a portion of the electrode active material is provided. The polymer layer includes a polymerization product of a monomer having Formula I: where R1 and R2 are independently an aryl or a branched or unbranched C1-C10 alkyl and X1 and X2 are independently chlorine (Cl), bromine (Br), or iodine (I).

Li, Binsong↗
DOE OSTI2023

Luminescent group 1A copper halides and uses thereof

High photoluminescence, high stability, inorganic perovskite compounds comprising an alkali metal selected from potassium (K), rubidium (Rb), and cesium (Cs); copper (Cu); and at least one halogen selected from chlorine (Cl), bromine (Br), and iodine (I). The perovskites may be free of lead (Pb). The inorganic perovskite compound may be used in an optoelectronic device. The optoelectronic device optionally contains a phosphor such as a blue-emitting phosphor. The inorganic perovskite compound may be used as an anti-counterfeiting nanotaggant applied on or within an object that susceptible to counterfeiting to enable confirmation of an authentic object.

Saparov, Bayram↗
DOE OSTI2023

Hydrogen/bromine flow battery in which hydrogen is freely exchanged between two cell compartments

A flow battery system includes a first tank including a hydrogen reactant, a second tank including a bromine electrolyte, and at least one cell including a first electrolyte side operably connected to the first tank and a second electrolyte side operably connected to the second tank. The battery system further includes a direct connection line directly connecting the first tank and the second tank and configured such that the hydrogen reactant passes between the first tank and the second tank.

Albertus, Paul↗
DOE OSTI2024

Development of a Computational Framework for Multiphysics Multiphase Species Tracking using NEAMS Tools

This report implements a high-fidelity multiphysics modeling framework using the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program tools to track isotopic species in Molten Salt Reactors (MSRs), with a specific focus on the 91-depletion chain within the Molten Salt Reactor Experiment (MSRE). The model integrates neutronics, thermal-hydraulics, depletion, and thermochemistry to simulate the production, transport, and phase transitions of isotopes under steady-state and transient conditions. The main findings reveal that isotopes such as bromine-91 largely remain in the liquid phase, while others, including krypton-91and yttrium-91, transition to the gas phase, significantly influencing the reactor’s radiological source term. The study also shows that during transients, like a reactivity insertion transient, rapid void formation and the expansion of the liquid-gas interface led to substantial transfers of dissolved isotopes into the gas phase, altering isotope distribution and largely increasing the source term in the off-gas system. Additionally, the research highlights that short-lived isotopes dominate the initial off-gas response during transients, while longer-lived isotopes determine the equilibrium state, underscoring the necessity of dynamic simulations for accurate species tracking and reactor safety analysis. The developed methodology will be applied in the future to the tracking of a larger number of species and introduce other species tracking mechanisms, such as deposition and plating.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Correlative analysis of CsPbBr2Hal (Hal = Cl, Br, I) meltcrystallization paramete

Abstract — Metal halide perovskites (MHPs) are an exciting research topic as they have the potential to make solar cells that are both more efficient than current siliconbased designs and have a wider range of applications. In this work the crystallization of CsPbBr2Hal (Hal = Cl, Br, I) halide perovskite melts were studied by the differential thermal analysis method. It was established that the crystallization of CsPbBr2Hal (Hal = Cl, Br, I) melts can be “hot” (i.e., at temperatures above the point of the alloy’s start-melting temperature) or with supercooling. The replacement of the bromine atom with another halogen atom leads to a shift of the dwell temperature range, at which “hot” crystallization takes place, from 830-846 K for CsPbBr3 to 807-832 K for CsPbBr2Cl and 741-768 K for CsPbBr2I. The activation energy of “hot” crystallization decreases in the same order. A linear dependence between the pre-exponential factor (ln(𝑽𝑽𝒄𝒄𝒄𝒄𝒄𝒄𝒔𝒔𝒕𝒕 𝟎𝟎 )) and the activation energy (Ea) of the crystallization process is revealed from the experimental data, proving the compensation effect.

Kopach, O.↗