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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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3,212 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Thermodynamics of Tritium Trapping by Point Defects at Interfacial Cr-based Phases of the Al Coating

Density functional theory (DFT) simulations have been carried out to evaluate the potential for tritium trapping by metal vacancies in four phases Cr-containing phases (i.e., Cr3Si, Al0.3Cr0.7, Al8Cr5-HT, and Al8Cr5) identified near the interface between the Al coating and 316 stainless steel (316 SS) cladding. In addition, an ab initio thermodynamics approach has been employed to predict the temperature and T2-partial pressure dependence on the thermodynamics of singly tritiated defects. Key results in this work suggest that metal vacancies in the four phases have the potential to favorably trap tritium species, especially Si vacancies in Cr3Si phase. This overall thermodynamic trend can be correlated to the energy cost of having an interstitial tritium in the lattice, which has been calculated to range from 0.17 eV in Al8Cr5-HT to 0.89 eV in Cr3Si. A comparison of the results from this study with previous theoretical works investigating tritium behavior in other Fe-Al phases identified in the aluminide coating, suggests that metal vacancies are generally able to trap tritium in various Fe-Al aluminide phases. Especially, it was found that Si and Al vacancies would be the most efficient to trap for tritium, followed by Cr vacancies, then Fe and Ni vacancies. In the four Cr-based material phases investigated in this work, it is interesting to note that, in the absences of Fe or Ni species, strong interactions between tritium and the metal vacancies are always occurring by the formation of preferential Cr—T bonds (i.e., no Si—T or Al—T bonds were formed).

Sassi, Michel J.↗
DOE OSTI2026

Adsorption of hydroxamic acid ligands for improved extraction of rare earth elements from monazite ores

Efficient separation of rare earth element (REE) ores via froth flotation requires the development of novel ligands with enhanced adsorption capacity and selectivity. To realize these advances, understanding the mechanisms underlying interactions between the ligand and mineral surfaces is essential. This study systematically evaluates the adsorption behavior of alkyl- and aromatic alkyl-substituted hydroxamic acid ligands on monazite surfaces using complementary spectroscopic techniques, including UV–visible (UV–vis) spectroscopy, Raman spectroscopy, infrared spectroscopy, and vibrational sum frequency generation (SFG) spectroscopy, together with the ab initio molecular dynamics (AIMD) simulations. Among the studied ligands, octanohydroxamic acid (OHA) and 4-ethoxy-N,2-dihydroxybenzamide (EDHBA) exhibit high adsorption capacity under basic pH (8–10) by forming multilayers on the surface. OHA has a higher equilibrium adsorption capacity compared to EDHBA, but it forms a less stable multilayer susceptible to disruption in the presence of interfering ions. AIMD results show that OHA adopts a single stable chelating geometry, while EDHBA exhibits multiple binding modes involving distinct interactions with La surface atoms and phosphate-bound oxygens, resulting in more complex adsorption kinetics. The variations in surface binding and intermolecular interactions observed between alkyl and aromatic molecules influence the differences in adsorption kinetics, equilibrium adsorption capacities on the mineral surface, and their flotation performance. This work provides valuable insight into the adsorption mechanism of ligands at mineral interfaces, which is crucial for guiding the design of new ligands with enhanced separation performance.

Zhou, Muchu [ORNL] (ORCID:0000000182650215)↗
DOE OSTI2026

Direct Observation of Elusive (DTBM‐SEGPHOS)CuH Monomer Enables Mechanistic Insights Into Hydrocupration, Aggregation, and Dynamics of Alkene Functionalization Catalysis

The bulky diphosphine DTBM-SEGPHOS is widely employed in CuH-catalyzed transformations as it provides remarkably active catalyst systems. The transient (DTBM-SEGPHOS)CuH monomer (LCuH) is the often-invoked active species. However, its instability has prevented spectroscopic characterization and mechanistic elucidation, hindering mechanistic understanding. We report low-temperature NMR spectroscopic characterization of LCuH, enabling quantitative kinetic analysis of the stoichiometric hydrocupration and catalytic hydroboration of cyclopentene, as well as the structural identification of two CuH clusters. LCuH inserts cyclopentene at −43°C, reaffirming its high reactivity toward olefins. LCuH deactivates to form L 2 Cu 3 H 3 and L 2 Cu 4 H 4 clusters, in which LCuH dimerization initiates aggregation. Kinetic analysis of reactions of unactivated alkenes indicates that competing on-cycle alkene hydrocupration and LCuH dimerization impact performance, as catalyst deactivation and turnover occur on comparable timescales. Structure–activity analysis using atomistic simulations shows that the steric profile of DTBM-SEGPHOS increases the CuH dimerization barrier by ∼7.7 kcal mol−1 compared to that of SEGPHOS, rationalizing the unique ability of DTBM-SEGPHOS to stabilize a reactive monomer for hydrocupration of broader alkene substrates. These findings illustrate the fundamental design principle that steric control of aggregation governs CuH catalyst performance, explaining both the exceptional activity of (DTBM-SEGPHOS)CuH and the limitations imposed by competing deactivation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Assembly bias and local Primordial non-Gaussianity from DESI DR1 quasars

The analysis of the large-scale clustering of quasars (QSO) observed by the Dark Energy Spectroscopic Instrument (DESI) represents a promising avenue for constraining local Primordial non-Gaussianity (PNG), parameterized by f NL . The signal to be constrained is the scale-dependent bias induced in the 2-point clustering of the considered tracer sample. The resulting constraints on f NL , however, are fully degenerate with the local PNG bias parameter b ϕ , dependent on the assembly bias parameter p. Using IllustrisTNG hydrodynamical simulations, we select a QSO sample reflecting the selection criteria and properties of DESI QSOs, and provide a robust prior for p, and thus for b ϕ , building on the findings of Fondi et al. 2024. We find a distribution with mean p̅ ≃ 1.4 with weak redshift dependence, stable to selection noise and consistent with the expected recent merger history typical of quasar-hosting halos. By comparing with the CAMELS simulations we demonstrate that this prior is robust to astrophysical assumptions and cosmic variance. Finally, applying this prior to the DESI DR1 dataset, we derive updated constraints on local PNG, obtaining f NL = -3.3±9.2.

cosmological parameters from LSS↗
NASA NTRS1992

Radiation sensitivity of quartz crystal oscillators experiment for the Long Duration Exposure Facility (LDEF)

Factors determining the radiation sensitivity of quartz crystal oscillators were studied on NASA's LDEF. Quartz materials were examined in the transmission electron microscope (TEM) and classified as to their sensitivity to radiation damage by establishing the rate of damage caused by the electron beam in the microscope. Two types of materials, i.e., swept premium Q quartz and natural quartz were chosen because clear differences were observed in their response to the electron beam in the TEM studies. Quartz resonators were then fabricated from them, tested for frequency stability over a greater than 6 mo. period and flown on the LDEF satellite. After retrieval (more than 7 yrs in space) the stability of the resonators was again determined. All of the space exposed resonators fabricated with swept premium Q material exhibited a frequency shift above that of the control resonators: none of the resonators fabricated from the natural quartz materials exhibited such a shift. The significant differences observed between the two types of materials in both the ground-based TEM studies and the space radiation induced frequency changes suggest that there may be a correlation between the two observations.

J. S. Ahearn↗
NASA NTRSDate not supplied

Final Thermal Design and Thermal Vacuum Testing of the StarBurst Instrument

The StarBurst Multimessenger Pioneer is a small satellite mission serving as a wide-field gamma-ray observatory designed to capture the initial emissions of short gamma-ray bursts, electromagnetic signatures of neutron star mergers. This paper presents the final thermal design and analysis of the StarBurst Instrument, comprising the bus-to-instrument interface plate, control electronics, and twelve crystal detector units, which form the core of the mission’s science capability. The passive thermal control system design requires consideration of restrictive keep-out zones, unknown orbital parameters, and narrow temperature limits of the detectors. Also summarized is the instrument level thermal vacuum cycle test, correlated model refinements, and updated model results. Following successful completion of the instrument test campaign, the hardware was integrated with the spacecraft bus for spacecraft level testing, including additional thermal vacuum testing. The results from the spacecraft level thermal vacuum test will further inform the instrument thermal model, ensuring accurate flight temperature predictions. StarBurst launches as a secondary payload in 2027 and has a mission duration of at least one year.

StarBurst↗
NASA NTRS2026

Dynamic Regulation of Sub-Atmospheric Pressure for Constant and Cyclic Gas Loads During Testing of Spacesuit Components

New iterations of the various subsystems within the spacesuit will benefit from a new sorbent technology. For example, sorbents used in the Trace Contaminant Control (TCC) and the Rapid Cycle Amine (RCA) systems within the Exploration Portable Life Support System (xPLSS), part of the Extra-Vehicular Mobility Unit (xEMU). For proper validation, the sub-atmospheric pressure needs to be maintained within a simulated 2 ft 3 spacesuit volume. The traditional approach, which involves placing the entire vent loop within a hypobaric chamber, is not practical for the widespread testing of components and prototypes, as these specialized chambers are costly and not widely available. A two-stage regulator based sub-atmospheric pressure system is presented in this work. The method regulates the pressure based on pressure differentials between the pressure regulation pump, the test system, and the ambient environment. The performance of this system is demonstrated using data collected during a 150+ hour non-regenerative TCC sorbent evaluation, several 24-hour regenerative TCC sorbent evaluations with different regeneration cycles, and an 8-hour RCA sorbent evaluation, all under xEMU operating conditions. For regulation, the inlet regulator was set to propagate a small leak to increase the stability of the system as the gas load from the testing system changes. It was also found that controlling the input flow rate that replaces the material lost during regeneration is critical for ensuring the stability of the system. This system provided excellent pressure regulation, without adjustments, for constant loads during shorter time evaluations (hours), while longer time evaluations (days) are easily obtainable with periodic regulator adjustments. A second method is under development to address longer-term stability and to automate pressure regulation. It will incorporate flow and pressure measurements to dynamically control a set of electronically controlled proportional valves for adjusting the pumping speed and air bleed supply.

Nicholas F Materer↗
DOE OSTI2024

Energy conversion and transport in molecular-scale junctions

Molecular-scale junctions (MSJs) have been considered the ideal testbed for probing physical and chemical processes at the molecular scale. Due to nanometric confinement, charge and energy transport in MSJs are governed by quantum mechanically dictated energy profiles, which can be tuned chemically or physically with atomic precision, offering rich possibilities beyond conventional semiconductor devices. While charge transport in MSJs has been extensively studied over the past two decades, understanding energy conversion and transport in MSJs has only become experimentally attainable in recent years. As demonstrated recently, by tuning the quantum interplay between the electrodes, the molecular core, and the contact interfaces, energy processes can be manipulated to achieve desired functionalities, opening new avenues for molecular electronics, energy harvesting, and sensing applications. This Review provides a comprehensive overview and critical analysis of various forms of energy conversion and transport processes in MSJs and their associated applications. We elaborate on energy-related processes mediated by the interaction between the core molecular structure in MSJs and different external stimuli, such as light, heat, electric field, magnetic field, force, and other environmental cues. Key topics covered include photovoltaics, electroluminescence, thermoelectricity, heat conduction, catalysis, spin-mediated phenomena, and vibrational effects. Furthermore, the review concludes with a discussion of existing challenges and future opportunities, aiming to facilitate in-depth future investigation of promising experimental platforms, molecular design principles, control strategies, and new application scenarios.

Charge transport↗
NASA NTRS1993

Prediction of prompt NO(x) in hydrocarbon air flames

The gas turbine industry is directing particular attention to very low NOx combustors, whether for aircraft or land based CCGT systems. These low NOx combustors frequently use liquid fuels or natural gas burning under very lean premixed conditions with air or under rich-lean conditions, although only the first case is studied here. In land based systems, diluted steam or nitrogen are sometimes injected into the combustion chambers to reduce flame temperature. The NOx emissions from such systems are the product of three chemical mechanisms which are interrelated: the hydrocarbon prompt NO, the thermal NO (extended Zeldovich mechanism), and the nitrous oxide route to NO. Formation of NO2 from NO also occurs, as well as emission of carbon monoxide and unburnt hydrocarbons. When the fuel-oxidant proportion decreases towards leaner conditions, flame temperatures are lowered, resulting in the total NO being reduced and the thermal-NO contribution greatly diminished to the benefit of the remaining two mechanisms of NO formation. While knowledge of the elementary reactions and their chemical kinetics concerning methane and simple hydrocarbons combustion has existed for a number of years, its use for computer modeling is limited to simple flow dynamics configurations. Nevertheless, understanding of such combusting flows under a wide range of experimental conditions allows for analogies or speculations with more complex actual systems. Such understanding can be achieved by means of one dimensional laminar premixed flame modeling, with a full chemical mechanism which incorporates the three routes of NO formation. Complementary to this understanding is the modeling of the actual combustion system using a full description of the fluid dynamics coupled with a reduced chemical scheme, which is then compared against the first model. The objective of this investigation is to evaluate the relative importance of the three mechanisms of NO formation in lean premixed methane-air combustion with increasing pressure using the one dimensional plug flow package PREMIX, and to test the validity of a three dimensional model with a global chemical mechanism against the one dimensional model in the atmospheric pressure case. Methane is chosen because it is the only mechanism which is reasonably well known and is a good guide to the behavior of other hydrocarbons. The mixture ratio chosen is richer than that in lean gas turbines, but the combustion of this mixture with the low preheat gives realistic gas turbine final flame temperatures. Conditions of NO2 formation are also analyzed in the one dimensional model and results extrapolated to the case of gas turbines.

Valerie Dupont↗
DOE OSTI2026

Assessment of Molybdate Based Corrosion Inhibitor for use at the Savannah River Tank Farm Cooling Water System

The Savannah River Site (SRS) has relied on 51 underground storage tanks, many dating back to the 1950s, to store radioactive liquid waste generated from nuclear processing and radionuclide production. These tanks use carbon steel cooling coils, cooled by soft, acidic water, to dissipate the decayed heat produced by radioactive waste. For decades, following historical industry practices, chromate has been added to the cooling water (~450 ppm at pH 9-11) to effectively inhibit corrosion, ensuring cooling coil longevity. Inspections of failed coils reveal that chromate-treated surfaces are generally well-preserved.

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

Smart Droplets Stabilized by Designer Surfactants: From Biomimicry to Active Motion to Materials Healing

The science and technologies of emulsion droplets have been a long‐term focus of extensive research endeavors for their practical utility across a breadth of industries, including pharmaceutical products, oil recovery processes, and the food sciences. However, with advances in materials chemistry and characterization tools, new emerging areas are arising with a focus on “smart droplets”. The versatility of emulsion droplets across is based on their ability to partition and create isolated systems with properties defined by the liquid–liquid interface, while preparative routes allow manipulation of droplet size, stability, and encapsulated contents. As described in this article, significant efforts are being devoted to creating new types of droplets by “activating” this interface through the incorporation of reactive structures that trigger droplet response to applied or environmental stimuli (e.g., pH, temperature, salt, or external fields). Moreover, parallels between droplets and live cells inspire efforts to conceive systems that resemble biological motifs or that can produce cellular behaviors that imitate biology (e.g., swarming, communication, or motion). Here, the authors highlight recent advances in smart droplets, with emphasis on organic, polymer, and/or particle surfactants that give rise to inter‐droplet communication (via aggregation, fusion, division, or mass transfer), droplet vehicles for controlled delivery, autonomous droplet motion, and tunable emulsion inversion. Especially emphasized is the macromolecular design to produce reactive and functional surfactants, which are crucial to responsive droplet behavior and their underlying mechanisms. More generally, the exquisite interplay between materials science and biology inspires the review of this research area that provides unique opportunities for insight and inspiration into the capabilities of new droplet designs.

36 MATERIALS SCIENCE↗
NASA NTRS1994

X-Ray Absorption Spectroscopy in High Temperature Oxidation of Metals and Alloys

An experimental technique is described that allows for the joint study of the kinetics and of the oxide structure during the high temperature oxidation of metal surfaces. Oxygen is supplied at the metal through an electrochemical oxygen pump and the oxygen pressure, at the metal surface, is measured during oxidation by a YSZ (yttria stabilized zirconia) oxygen sensor. XAS (x-ray absorption spectroscopy) is performed in fluorescence mode at the cation K edge and after each oxidation step. An appropriate analysis of the XAS spectra could provide information on both the oxidation kinetics and oxide structure. Experimental data on the high temperature oxidation of nickel, cobalt, and Fe(64%)Ni(36%) alloy, at low oxygen pressure, are reported and analyzed according to the proposed data reduction. These results indicate the presented technique to be particularly suitable for studying the hot corrosion of oxide film too thick for common surface spectroscopy (AUGER, ESCA) and too thin for conventional thermogravimetric technique.

Daniele Gozzi↗
NASA NTRS2003

An Overview of the NASA Aerospace Flight Battery Systems Program

The NASA Aerospace Flight Battery Systems Program is an agency-wide effort aimed at ensuring the quality, safety, reliability and performance of flight battery systems for NASA applications. The program provides for the validation of primary and secondary cell and battery level technology advances to ensure their availability and readiness for use in NASA missions. It serves to bridge the gap between the development of technology advances and the realization and incorporation of these advances into mission applications. The program is led by the Glenn Research Center and involves funded task activities at each of the NASA mission centers and JPL. The overall products are safe, reliable, high quality batteries for mission applications. The products are defined along three product lines: 1. Battery Systems Technology - Elements of this task area cover the systems aspects of battery operation and generally apply across chemistries. This includes the development of guidelines documents, the establishment and maintenance of a central battery database that serves a central repository for battery characterization and verification test data from tests performed under the support of this program, the NASA Battery Workshop, and general test facility support. 2. Secondary Battery Technology - l h s task area focuses on the validation of battery technology for nickel-cadmium, nickel-hydrogen, nickel-metal-hydride and lithium-ion secondary battery systems. Standardized test regimes are used to validate the quality of a cell lot or cell design for flight applications. In this area, efforts are now concentrated on the validation and verification of lithium-ion battery technology for aerospace applications. 3. Primary Battery Technology - The safety and reliability aspects for primary lithium battery systems that are used in manned operations on the Shuttle and International Space Station are addressed in the primary battery technology task area. An overview of the task areas supported under this program will be presented.

Manzo, Michelle A.↗
DOE OSTI2026

Humins-Derived Hard Carbon as a Low-Cost Material for Sodium-Ion Battery Anodes

The growing demand for sodium-ion batteries (SIBs) in grid storage underscores the need for electrode materials that balance performance and cost, including sustainable and robust carbon sources. The equitable and abundant distribution of materials for SIBs, along with their superior low-temperature performance, safety, and fast-charging capability, further distinguishes them from lithium-ion batteries (LIBs). Hard carbon (HC) is the state-of-the-art anode for SIBs, but current commercial HC production is localized mostly to one region of the world, raising concerns about supply chain vulnerability, critical material dependency, and environmental aspects. Here, the first demonstration of humins, an abundant biorefinery byproduct, as a precursor for HC anodes for sodium-ion storage is reported. Humins were carbonized at 1100 degrees C-1300 degrees C, and the resulting materials were subjected to comprehensive materials and electrochemical characterization. Among the temperatures studied, humins-derived hard carbon synthesized at 1200 degrees C delivers an initial reversible capacity 270mA h g-1 , with stable cycling performance up to 500 cycles and excellent rate capability, representing the optimal performance. This study establishes humins as a promising and low-cost carbon source that provides a route to mitigate supply chain risks and valorizes an underutilized biorefinery waste stream for high-performance SIB anodes.

25 ENERGY STORAGE↗