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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Molecular insights into Yb(III) speciation in sulfate-bearing hydrothermal fluids from X-ray absorption spectra informed by ab initio molecular dynamics

Rare earth elements (REEs) are critical for advanced technologies, yet in hydrothermal aqueous solutions the molecular level details of their interaction with ligands that control their geochemical transport and deposition remain poorly understood. Here, this study elucidates the coordination behavior of Yb 3+ in sulfate-rich hydrothermal fluids using in situ extended X-ray absorption fine structure (EXAFS) spectroscopy and ab initio molecular dynamics (AIMD) simulations. By integrating multi-angle EXAFS with AIMD-derived constraints, we precisely resolve Yb 3+ coordination structures and ligand interactions under hydrothermal conditions. At room temperature, Yb 3+ is coordinated by five water molecules and two sulfate ligands (coordination number, CN = 8), forming a distorted square antiprism geometry. Increasing temperature induces progressive dehydration, reducing the hydration shell and favoring stronger sulfate complexation. At 200°C, sulfate ligands reorganize around Yb 3+ , shifting its geometry to a capped octahedron (CN = 7). At 300 °C, sulfate binding dominates, leading to structural reorganization that parallels the onset of sulfate mineral precipitation, consistent with the retrograde solubility of REE sulfates. These findings provide direct molecular-scale evidence that sulfate acts as both a transport and deposition ligand, critically influencing REE mobility in geochemical environments. Our results can also help to refine thermodynamic models of REE speciation in high-temperature hydrothermal fluids and improve our understanding of REE ore formation processes in nature.

AIMD↗
DOE OSTI2020

Design, Synthesis, and Characterization of Polymer Precursors to Li x PON and Li x SiPON Glasses: Materials That Enable All-Solid-State Batteries (ASBs)

LiPON-like glasses that form lithium dendrite impenetrable interfaces between lithium battery components are enabling materials that may replace liquid electrolytes permitting production of all-solid-state batteries (ASBs). Unfortunately, to date, such materials are introduced only via gas-phase deposition. Furthermore, we demonstrate the design and synthesis of easily scaled, lowtemperature, low-cost, solution-processable inorganic polymers containing LiPON/LiSiPON elements. OPCl 3 and hexachlorophosphazene [Cl 2 P=N] 3 provide starting points for elaboration using MNH 2 (M = Li/Na) or (Me 3 Si)NH followed by reaction with controlled amounts of LiNH 2 to produce oligomers/polymers with molecular weights (MWs) ≈1–2 kDa characterized by multinuclear NMR, gel permeation chromatography (GPC), thermogravimetric analysis (TGA), Fourier-transform infrared (FTIR), X-ray powder diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and matrix-assisted laser desorption/ ionization (MALDI)-time-of-flight (ToF) offering stabilities to 150–200 °C and ceramic yields (800 °C) of 50–60%. 7 Li NMR suggests that precursor-bound Li + dissociates easily, beneficial for electrochemical applications. XPS shows higher N/P ratios (1–3) than via gas-phase methods (<1) correlating N/P ratios, 7 Li shifts, and Li + conductivities. Li 2 SiPHN offers the highest ambient conductivity of 3 × 10 –1 mS cm –1 at 400 °C/2 h/N 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2024

Intermetallic Ni 3 Ga 1 Catalyst for Efficient Ammonia Reforming of Light Alkane

Ammonia reforming of light alkane is conventionally employed for HCN production where coproduct H 2 is burned for heating owing to the high reaction temperature (1200 °C) of such a highly endothermic process. Here, in this study, we show that a Ni 3 Ga 1 intermetallic compound (IMC) catalyst is highly efficient for such a reaction, realizing efficient conversion of C1–C3 alkanes at 575–750 °C. This makes it feasible for on-purpose CO x -free H 2 production assuming that ammonia, as an H 2 carrier, is ubiquitously available from renewable energy. At 650 °C and an alkane/ammonia ratio of 1/2, ethane and propane conversion of ~20% and methane conversion of 13% were obtained (with nearly 100% HCN selectivity for methane and ethane) over the unsupported Ni 3 Ga 1 IMC, which also shows high stability due to the absence of coke deposition. This breakthrough is achieved by employing a stoichiometric Ni 3 Ga 1 mixed oxalate solid solution as the precursor for the Ni 3 Ga 1 IMC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Pool Boiling Reliability Tests and Degradation Mechanisms of Microporous Copper Inverse Opal (CuIOs) Structures

The rising power density in electronic systems requires thermal management solutions that are both high-performing and reliable. Porous materials such as Copper Inverse Opal (CuIOs) have unique structural features, including high permeability and high thermal conductivity, to enhance pool boiling performance. However, there is little understanding of the degradation mechanism of such porous materials under pool boiling conditions. In this study, samples of 10 ..mu..m thick CuIOs with 4.8 ..mu..m diameter, covering silicon substrate of area 11 mm x 11 mm, with various heated areas ranging from 2.5 mm x 2.5 mm to 10 mm x 10 mm, were tested in 100 degrees C deionized water at a constant heat flux of 110 Wcm -2 for 3-to-7 days. The combined effect of erosion and corrosion caused structural degradation of the CuIOs. The directly heated area had the most severe degradation while the edge of the heater and the unheated area showed progressively less degradation, maintaining some CuIOs structure even after the 7-day reliability test. Among all the tested samples with various heater sizes, the 2.5 mm x 2.5 mm heater sample - in which the heater size was designed to be comparable to the water bubble characteristic length - had the largest critical heat flux (CHF) up to 300 Wcm -2 with a superheat ~ 13 degrees C. Additionally, CuIOs with a smaller heated area performed better in terms of reliability. This study offers preliminary insights into CuIOs degradation mechanisms, contributing to the development of more robust thermal management solutions. We expect that electroless plating of CuIOs with gold (Au), nickel (Ni), and atomic layer deposition (ALD) aluminum oxide (Al 2 O 3 ) in combination with appropriate application-specific coolants will further improve the reliability and lifetime of the CuIOs.

boiling-induced degradation↗
NASA NTRS1973

Star tracking reticles

A method for the production of reticles, particularly those for use in outer space, where the product is a quartz base coated with highly adherent layers of chromium, chromium-silver, and silver vacuum deposited through a mask, and then coated with an electrodeposit of copper from a copper sulfate solution followed by an electrodeposit of black chromium is described. The masks are produced by coating a beryllium-copper alloy substrate with a positive working photoresist, developing the photoresist, according to a pattern to leave a positive mask, plating uncoated areas with gold, removing the photoresist, coating the substrate with a negative working photoresist, developing the negative working photoresist to expose the base metal of the pattern, and chemically etching the unplated side of the pattern to produce the mask.

Smith, W. O.↗
NASA NTRS1974

Solving multiple scattering problems in planetary atmospheres

Multiple scattering problems, radiative transfer problems in planetary atmospheres within extended visible portion of the spectrum, are examined. The direct and inverse problems and the extinction coefficient are defined, along with other scattering characteristics. Albedos in semi-infinite and finite atmospheres are considered, as well as surface illumination, energy deposition, and polarization. The Eddington approximation figures prominently in the calculations. Precise numerical methods and analytical solutions are included.

Irvine, W. M.↗
NASA NTRS1977

A reexamination of two-fluid solar wind models

The two-fluid solar-wind equations have been solved by a method which is approximately 50 times faster than any previously developed, through the use of asymptotic expansions which are self-consistently iterated upon to find a solution that passes through the critical point. The energy assumptions in two-fluid solar-wind models are reexamined, and the conclusions are as follows: (1) proton thermal conduction may not be neglected, (2) the Coulomb logarithm must be calculated as a function of radius, and (3) the electron and proton temperatures at the base need not be equal, even when the time scale for energy exchange between the species is an order of magnitude smaller than the expansion time at the base. It is possible to reproduce reasonable quiet-time solar-wind parameters at 1 AU, but only if the proton temperature is approximately twice the electron temperature at 1 solar radius. This may indicate that extended proton heating is important in the outer solar corona. Winds with velocities at 1 AU of 450 km/s are generated without nonthermal energy deposition but require high proton temperatures as well as very low densities at the base. Higher-velocity solutions are not possible in a spherically symmetric geometry for reasonable particle fluxes at 1 AU, and it is suggested that these higher-velocity states probably require additional heating, acceleration mechanisms, or nonradial flow.

Nerney, S.↗
NASA NTRS1980

The energy balance of the solar transition region

It is shown how the observed distribution of the emission measure with temperature can be used to limit the range of energy deposition functions suitable for heating the solar transition region and inner corona. The minimum energy loss solution is considered in view of the work by Hearn (1975) in order to establish further scaling laws between the transition region pressure, the maximum coronal temperature and the parameter giving the absolute value of the emission measure. Also discussed is the absence of a static energy balance at the base of the transition region in terms of measurable atmospheric parameters, and the condition for a static energy balance is given. In addition, the possible role of the emission from He II in stabilizing the atmosphere by providing enhanced radiation loss is considered.

Jordan, C.↗
NASA NTRS1998

Interaction between Convection and Heat Transfer in Crystal Growth

Crystals are integral components in some of our most sophisticated and rapidly developing industries. Single crystals are solids with the most uniform structures that can be obtained on an atomic scale. Because of their structural uniformity, crystals can transmit acoustic and electromagnetic waves and charged particles with essentially no scattering or interferences. This transparency, which can be selectively modified by controlled additions of impurities known as dopants, is the foundation of modern electronic industry. It has brought about widespread application of crystals in transistors, lasers, microwave devices, infrared detectors, magnetic memory devices, and many other magnets and electro-optic components. The performance of a crystal depends strongly on its compositional homogeneity. For instance, in modern microcircuitry, compositional variations of a few percent (down to a submicron length scale) can seriously jeopardize predicted yields. Since crystals are grown by carefully controlled phase transformations, the compositional adjustment in the solid is often made during growth from the nutrient. Hence, a detailed understanding of mass transfer in the nutrient is essential. Moreover, since mass transfer is often the slowest process during growth, it is usually the rate limiting mechanism. Crystal growth processes are usually classified according to the nature of the parent phase. Nevertheless, whether the growth occurs by solidification from a melt (melt growth), nucleation from a solution (solution growth), condensation from a vapor (physical vapor transport) or chemical reaction of gases (chemical vapor deposition), the parent phase is a fluid. As is with most non-equilibrium processes involving fluids, liquid or vapor, fluid motion plays an important role, affecting both the concentration and temperature gradients at the soli-liquid interface.

Source record↗
NASA NTRS2008

Acid Vapor Weathering of Apatite and Implications for Mars

Phosphorus is an essential nutrient for terrestrial life, and therefore may be important in characterizing habitability on Mars. In addition, phosphate mobility on Mars has been postulated as an indicator of early aqueous activity [1]. Rock surfaces analyzed by the Spirit Mars Exploration Rover indicate elemental concentrations consistent with the loss of a phosphate-containing mineral [2], and the highly altered Paso Robles deposit contains ~5% P2O5, modeled as 8-10 % phosphate [3]. Depending on the pH of the solution, phosphate can exist as one of four charge states, which can affect its solubility, reactivity and mobility. Phosphate may therefore prove a useful and interesting tracer of alteration conditions on Mars. Acid vapor weathering has been previously studied as a potentially important process on Mars [4-6], and Paso Robles may have been formed by reaction of volcanic vapors with phosphate-bearing rock [3, 7]. Here we present preliminary results of acid vapor reactions in a Parr vessel [6] using fluorapatite, olivine and glass as single phases and in a mixture.

Hausrath, E. M.↗
DOE OSTI2024

Pool Boiling Reliability Tests and Degradation Mechanisms of Microporous Copper Inverse Opal (CuIOs) Structures: Preprint

The rising power density in electronic systems requires thermal management solutions that are both high-performing and reliable. Porous materials such as Copper Inverse Opals (CuIOs) have unique structural features, including high permeability and high thermal conductivity, to enhance pool boiling performance. However, there is little understanding of the degradation mechanism of such porous materials under pool boiling conditions. In this study, samples of 10-micrometer-thick CuIOs with 4.8-micrometer diameter, covering silicon substrate of area 11-mm by 11-mm, with various heated areas ranging from 2.5-mm by 2.5-mm to 10-mm by 10-mm, were tested in 100 degrees C deionized water at a constant heat flux of 110 watts per square cm for 3-7 days. The combined effect of erosion and corrosion caused structural degradation of the CuIOs. The directly heated area had the most severe degradation while the edge of the heater and the unheated area showed progressively less degradation, maintaining some CuIOs structure even after the 7-day reliability test. Among all the tested samples with various heater sizes, the 2.5-mm by 2.5-mm heater sample - in which the heater size was designed to be comparable to the water bubble characteristic length - had the largest critical heat flux (CHF) up to 300 watts per square cm with a superheat of approximately 13 degrees C. Additionally, CuIOs with a smaller heated area performed better in terms of reliability. This study offers preliminary insights into CuIOs degradation mechanisms, contributing to the development of more robust thermal management solutions. We expect that electroless plating of CuIOs with gold (Au), nickel (Ni), and atomic layer deposition of aluminum oxide in combination with appropriate application-specific coolants will further improve the reliability and lifetime of the CuIOs.

boiling-induced degradation↗
NASA NTRS2002

A Review of Single Source Precursors for the Deposition of Ternary Chalcopyrite Materials

The development of thin-film solar cells on flexible, lightweight, space-qualified durable substrates (i.e. Kapton) provides an attractive solution to fabricating solar arrays with high specific power, (W/kg). The syntheses and thermal modulation of ternary single source precursors, based on the [{LR}2Cu(SR')2In(SR')2] architecture in good yields are described. Thermogravimetric analyses (TGA) and Low temperature Differential Scanning Caloriometry, (DSC) demonstrate that controlled manipulation of the steric and electronic properties of either the group five-donor and/or chalcogenide moiety permits directed adjustment of the thermal stability and physical properties of the precursors. TGA-Evolved Gas Analysis, confirms that single precursors decompose by the initial extrusion of the sulphide moiety, followed by the loss of the neutral donor group, (L) to release the ternary chalcopyrite matrix. X-ray diffraction studies, EDS and SEM on the non-volatile pyrolized material demonstrate that these derivatives afford single-phase CuInS2/CuInSe2 materials at low temperature. Thin-film fabrication studies demonstrate that these single source precursors can be used in a spray chemical vapor deposition process, for depositing CuInS2 onto flexible polymer substrates at temperatures less than 400 C.

Banger, K. K.↗
DOE OSTI2020

Supported Single Fe Atoms Prepared via Atomic Layer Deposition for Catalytic Reactions

In this work, we report a general strategy to synthesize Fe single-atom catalysts (SACs) on various substrates (e.g., multiwalled carbon nanotubes, SiO 2 , and TiO 2 ) with high Fe loading (>1.5 wt %) by atomic layer deposition (ALD) through optimization of ferrocene (Fe precursor) dose time. Fe/SiO 2 and Fe/TiO 2 SACs were used for CO oxidation reactions and catalytic degradation of a methylene blue (MB) solution, respectively. Compared with reported iron oxide catalysts, the efficiency of Fe/SiO 2 for CO oxidation was more than 2 orders of magnitude higher than the reported values. The photocatalysis experiment demonstrated that TiO 2 nanoparticles, deposited with two cycles of Fe ALD, showed the highest activity and had a more than 6-fold photocatalytic activity enhancement over pure TiO 2 for the degradation of MB. This universal method, optimized Fe ALD, expands the potential applications of Fe SACs on different substrates.

36 MATERIALS SCIENCE↗
NASA NTRS2016

The Investigation of Chlorate/Iron-Phase Mixtures as a Possible Source of Oxygen and Chlorine Detected by the Sample Analysis at Mars (SAM) Instrument in Gale Crater, Mars

The Sample Analysis at Mars (SAM) instrument on board the Curiosity Rover has detected oxygen and HCl gas releases from all analyzed Gale Crater sediments. The presence of perchlorate ClO4(sup-) and/or chlorates ClO3(sup-) are potential sources of the aforementioned O2 releases. The detections of O2 and HCl gas releases and chlorinated hydrocarbons by SAM coupled with the detection of perchlorates by Phoenix Lander's 2008 Wet Chemistry Laboratory all suggest that perchlorates, and possibly chorates, may be present in the Gale Crater sediments. Previous laboratory studies have attempted to replicate these O2 releases by heating perchlorates and chlorates in instruments operated similarly to those in the SAM instrument. Early studies found that pure perchlorates release O2 at temperatures higher than those observed in SAM data. Subsequently, studies were done to test the effects of mixing iron-phase minerals, analogous to those detected on Mars by ChemMin, with perchlorates. The iron in these minerals acts as a catalyst and causes O2 to be released from the perchlorate at a lower temperature. These studies found that perchlorate solutions mixed with either Hawaii palagonite or ferrihydrite produce O2 releases at temperatures similar to the Rocknest (RN) windblown deposit and the John Klein (JK) drill sample from the Sheepbed mudstone. The study also determined that perchlorate mixtures with magnetite, hematite, fayalite-magnetite, ilmentite, and pyrrhotite produce O2 releases at temperatures similar to the Confidence Hills (CH) drill sample from the Murray mudstone. Oxygen re-leases from pure chlorates were recently compared with the SAM data. Laboratory analyses determined that Ca-chlorate produces O2 and HCl peaks that are similar to those detected in RN and JK materials. Currently, no perchlorate/chlorate mixture with iron-phase minerals can explain the O2 releases from either the Cumberland (CB) drill sample from the Sheepbed mudstone or Windjana (WJ) drill sample from the Kimberly sandstone. Mixtures of chlorate solutions with iron-phase minerals may produce O2 peaks at temperatures that match those from CB and WJ materials. The goal of this work is to determine if heating chlorate solutions mixed with iron-phase minerals will produce O2 and HCl peak temperatures similar to O2 and HCl peak temperatures of sediments analyzed by SAM, particularly the WJ and CB materials.

Clark, J.↗
DOE OSTI2021

Flow Injection Electrochemical Quartz Crystal Microbalance with ICP-OES Detection: Recovery of Silver by Electrodeposition with Redox Replacement in a Flow Cell

We developed a new on-line hyphenated flow injection analysis technique (FI-EQCM-ICP-OES) that allows electrochemical deposition and stripping with mass detection and elemental analysis. This technique was used to study a new system for electrochemical recovery of silver from a 0.5 mM Ag + /5 mM Cu 2+ /0.5 M H 2 SO 4 solution by pulsed electrodeposition with redox replacement (EDRR) in a small flow cell. The metal ions in a 500 μ l sample are injected into the sulfuric acid carrier stream and deposited onto an electrochemical quartz crystal microbalance (EQCM) electrode housed in a 50 μ l flow cell. The deposits are subsequently stripped off electrochemically in the same cell and analyzed downstream in an ICP-OES. The stripped metal layer was found to be composed of Ag with no detectable Cu for a redox replacement time of 10 s, and 91 wt.% Ag–9 wt.% Cu for a redox replacement time of 5 s. Microscopy measurements demonstrated that the electrode was covered with silver particles, some of which contain Cu in the case of the 5 s replacement time. This technique allowed the study of mass changes on the electrode during electrodeposition and open circuit times in each EDRR cycle in flowing solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Tailoring the Surface of Metal Halide Perovskites to Enable the Atomic Layer Deposition of Metal Oxide Contacts

Replacing organic contact layers with inorganic counterparts, such as metal oxides, is one strategy for improving long-term device stability in metal halide perovskite solar cells. Often, the methods used to deposit metal oxide thin films are incompatible with metal halide perovskites, creating challenges for the fabrication of contacts above the perovskite absorber layer. In this study, we utilize a one-step, solution treatment of the top surface of Cs 0.25 FA 0.75 Pb(Br 0.20 I 0.80 ) 3 to create a thin (~1 nm) overlayer of lead sulfide (PbS) to protect the underlying perovskite during subsequent deposition. X-ray characterization of the surface region shows that the PbS overlayer limits undesirable changes to the perovskite structure and stoichiometry during atomic layer deposition (ALD) of SnO 2 . This protection enables ALD growth of SnO 2 electron contacts on top of the perovskite without an organic transport layer (e.g., C 60 ), resulting in a solar cell with a power conversion efficiency of 5.8%. This result is a marked improvement over devices with ALD SnO 2 grown directly on the perovskite without a PbS overlayer, which produce no power output. Furthermore, the interface characterization and device results in this study highlight some of the key challenges associated with ALD metal oxide growth on perovskite materials and can help inform the future design of inorganic contact layer deposition in solar photovoltaic technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Novel Method for Controlling Crud Deposition in Nuclear Reactors Using Optimization Algorithms and Deep Neural Network Based Surrogate Models

This work presents the use of a high-fidelity neural network surrogate model within a Modular Optimization Framework for treatment of crud deposition as a constraint within light-water reactor core loading pattern optimization. The neural network was utilized for the treatment of crud constraints within the context of an advanced genetic algorithm applied to the core design problem. This proof-of-concept study shows that loading pattern optimization aided by a neural network surrogate model can optimize the manner in which crud distributes within a nuclear reactor without impacting operational parameters such as enrichment or cycle length. Several analysis methods were investigated. Analysis found that the surrogate model and genetic algorithm successfully minimized the deviation from a uniform crud distribution against a population of solutions from a reference optimization in which the crud distribution was not optimized. Strong evidence is presented that shows boron deposition in crud can be optimized through the loading pattern. This proof-of-concept study shows that the methods employed provide a powerful tool for mitigating the effects of crud deposition in nuclear reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Speciation of Transition Metal Dissolution in Electrolyte from Common Cathode Materials

Abstract Significant capacity loss has been observed across extended cycling of lithium‐ion batteries cycled to high potential. One of the sources of capacity fade is transition metal dissolution from the cathode active material, ion migration through the electrolyte, and deposition on the solid‐electrolyte interphase on the anode. While much research has been conducted on the oxidation state of the transition metal in the cathode active material or deposited on the anode, there have been limited investigations of the oxidation state of the transition metal ions dissolved in the electrolyte. In this work, X‐ray absorption spectroscopy has been performed on electrolytes extracted from cells built with four different cathode active materials (LiMn 2 O 4 (LMO), LiNi 0.5 Mn 1.5 O 4 (LNMO), LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811), and (x Li 2 MnO 3 *(1‐x) LiNi a Mn b Co c O 2 , with a+b+ c =1) (LMRNMC)) that were cycled at either high or standard potentials to determine the oxidation state of Mn and Ni in solution. Inductively coupled plasma‐mass spectrometry has been performed on the anodes from these cells to determine the concentration of deposited transition metal ions. While transition metal ions were found dissolved in all electrolytes, the oxidation state(s) of Mn and Ni were determined to be dependent on the cathode material and independent of cycling potential.

Rynearson, Leah↗