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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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The Detection of Aromatic Amino Acids in CR Chondrites Suggests They are Prebiotically Plausible

Amino acids (AAs) are the building blocks of proteins and are essential for life on Earth. Sources of AAs on early Earth range from exogenous sources such as delivery from extraterrestrial materials(i.e., meteorites, interplanetary dust particles, comets, etc.) to endogenous sources including chemical reactions in hydrothermal vents or atmospheric mixtures. Analyses of AAs of extraterrestrial origin from meteorites and laboratory studies of simulated prebiotic environments revealed that a diverse set of abiotically produced AAs may have been present on early Earth. However only a fraction of these AAs is found within the proteins of living organisms. Of the22 genetically encoded (proteinogenic) AAs, 20 occur in the standard genetic code (SGC) and are used by nearly all living organisms to build proteins. The universality of this AA alphabet suggests the presence and incorporation of these specific AAs occurred early in the evolution of life.

A. S. Burton↗
DOE OSTI2024

METHOD FOR EXPOSING IRRADIATED FUEL CLADDING TO RAPID THERMAL TRANSIENTS

Reactor core materials exposed to rapid thermal transients during accidents can experience significant changes in mechanical properties as irradiation hardness is recovered. Understanding material performance during transients using computer modeling requires accurate descriptions of mechanical property evolution with time and temperature. A simple experimental capability was developed to expose irradiated Zircaloy to a simulated thermal transient using immersion in molten tin (at 675°C) to rapidly heat and hold before rapidly cooling with a water quench. Multiple heating-cooling cycles using a nonirradiated tensile specimen showed simplicity and viability. Based on preliminary test results, a robust system was established for routine evaluation of simulated thermal accident scenarios in the Low Activation Materials Design and Analysis (LAMDA) laboratory at Oak Ridge National Laboratory (ORNL). This paper summarizes system development and nonirradiated Zircaloy commissioning test results. Future experiments will conduct tensile tests on irradiated Zircaloy after various rapid temperature profiles.

Byun, TS↗
DOE OSTI2025

The (R)evolution of Scientific Workflows in the Agentic AI Era: Towards Autonomous Science

Modern scientific discovery increasingly requires coordinating distributed facilities and heterogeneous resources, forcing researchers to act as manual workflow coordinators rather than scientists. Advances in AI leading to AI agents show exciting new opportunities that can accelerate scientific discovery by providing intelligence as a component in the ecosystem. However, it is unclear how this new capability would materialize and integrate in the real world. To address this, we propose a conceptual framework where workflows evolve along two dimensions which are intelligence (from static to intelligent) and composition (from single to swarm) to chart an evolutionary path from current workflow management systems to fully autonomous scientific laboratories. With these trajectories in mind, we present an architectural blueprint that can help the community take the next steps towards harnessing the opportunities in autonomous science with the potential for 100x discovery acceleration and transformational scientific workflows.

Shin, Woong [ORNL] (ORCID:0000000172077814)↗
DOE OSTI2021

Entropic formation of a thermodynamically stable colloidal quasicrystal with negligible phason strain

Quasicrystals have been discovered in a variety of materials ranging from metals to polymers. Yet, why and how they form is incompletely understood. In situ transmission electron microscopy of alloy quasicrystal formation in metals suggests an error-and-repair mechanism, whereby quasiperiodic crystals grow imperfectly with phason strain present, and only perfect themselves later into a high-quality quasicrystal with negligible phason strain. The growth mechanism has not been investigated for other types of quasicrystals, such as dendrimeric, polymeric, or colloidal quasicrystals. Soft-matter quasicrystals typically result from entropic, rather than energetic, interactions, and are not usually grown (either in laboratories or in silico) into large-volume quasicrystals. Consequently, it is unknown whether soft-matter quasicrystals form with the high degree of structural quality found in metal alloy quasicrystals. Here, we investigate the entropically driven growth of colloidal dodecagonal quasicrystals (DQCs) via computer simulation of systems of hard tetrahedra, which are simple models for anisotropic colloidal particles that form a quasicrystal. Using a pattern recognition algorithm applied to particle trajectories during DQC growth, we analyze phason strain to follow the evolution of quasiperiodic order. As in alloys, we observe high structural quality; DQCs with low phason strain crystallize directly from the melt and only require minimal further reduction of phason strain. Finally, we also observe transformation from a denser approximant to the DQC via continuous phason strain relaxation. Our results demonstrate that soft-matter quasicrystals dominated by entropy can be thermodynamically stable and grown with high structural quality––just like their alloy quasicrystal counterparts.

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

Exogeological inferences from white dwarf pollutants: the impact of stellar physics

Many white dwarfs have accreted material from their own planetary systems. These objects can be used to infer the composition of exoplanetary material and identify evidence for key geological processes. However, the white dwarf atmospheric physics distorts the inferred material composition away from the true composition, mainly through differential atomic diffusion of the accreted metals. Correcting for this effect is essential, but is dependent on various physical assumptions associated with the white dwarf itself. We first focus on the effect of assumptions related to convective overshoot and thermohaline mixing on the atomic diffusion time-scales. For white dwarfs with H-dominated atmospheres between 12000 K and 18000 K⁠, we find that including a complete treatment of convective overshoot decreases the inferred Fe and O abundances in accreted material. For these white dwarfs, we also find that including thermohaline mixing decreases Fe and O abundances. For He-dominated systems, the effect of convective overshoot is comparatively minor. We then explore the overall effect of other physical assumptions by comparing publicly available grids of diffusion time-scales. We find that the choice of model grid can have a large impact for white dwarfs with He-dominated atmospheres, notably on the inferred core to mantle ratio of accreted material. We identify several systems for which the geological interpretation is robust against these systematics. We also present a ‘discrepancy metric’ which can be used to estimate the potential impact of changing the stellar physics without requiring detailed modelling.

Astronomy and AstroPhysics↗
DOE OSTI2022

Realistic simulations of spin squeezing and cooperative coupling effects in large ensembles of interacting two-level systems

We describe an efficient numerical method for simulating the dynamics of interacting spin ensembles in the presence of dephasing and decay. The method builds on the discrete truncated Wigner approximation for isolated systems, which combines the mean-field dynamics of a spin ensemble with a Monte Carlo sampling of discrete initial spin values to account for quantum correlations. Here we show how this approach can be generalized for dissipative spin systems by replacing the deterministic mean-field evolution by a stochastic process, which describes the decay of coherences and populations while preserving the length of each spin. We demonstrate the application of this technique for simulating nonclassical spin-squeezing effects or the dynamics and steady states of cavity QED models with 10 5 interacting two-level systems. This opens up the possibility to perform accurate real-scale simulations of a diverse range of experiments in quantum optics or with solid-state spin ensembles under realistic laboratory conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Catabolic pathway acquisition by rhizosphere bacteria readily enables growth with a root exudate component but does not affect root colonization

Horizontal gene transfer (HGT) is a fundamental evolutionary process that plays a key role in bacterial evolution. The likelihood of a successful transfer event is expected to depend on the precise balance of costs and benefits resulting from pathway acquisition. Most experimental analyses of HGT have focused on phenotypes that have large fitness benefits under appropriate selective conditions, such as antibiotic resistance. However, many examples of HGT involve phenotypes that are predicted to provide smaller benefits, such as the ability to catabolize additional carbon sources. We have experimentally simulated the consequences of one such HGT event in the laboratory, studying the effects of transferring a pathway for catabolism of the plant-derived aromatic compound salicyl alcohol between rhizosphere isolates from the Pseudomonas genus. We find that pathway acquisition enables rapid catabolism of salicyl alcohol with only minor disruptions to the existing metabolic and regulatory networks of the new host. However, this new catabolic potential does not confer a measurable fitness advantage during competitive growth in the rhizosphere. We conclude that the phenotype of salicyl alcohol catabolism is readily transferable but is selectively neutral under environmentally relevant conditions. We propose that this condition is common and that HGT of many pathways will be self-limiting because the selective benefits are small.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1984

Science with the solar optical telescope

The Solar Optical Telescope (SOT) is designed to provide the solar physics community with the data necessary for solving several fundamental problems in the energetics and dynamics of the solar atmosphere. Among these problems are questions on the origin and evolution of the sun's magnetic field, heating of the outer solar atmosphere, and sources of the solar wind in the lower lying regions of the outer atmosphere. The SOT will be built under the management of NASA's Goddard Space Flight Center, with science instruments provided by teams led by Principal Investigators. The telescope will be built by the Perkin-Elmer Corporation, and the science instruments selected for the first flight will be provided by the Lockheed Palo Alto Research Laboratory (LPARL) and the California Institute of Technology, with actual construction of a combined science instrument taking place at the LPARL. The SOT has a 1.3-meter-diameter primary mirror that will be capable of achieving diffraction-limited viewing in the visible of 0.1 arc-second. This dimension is less than a hydrodynamic scale-height or a mean-free-path of a continuum photon in the solar atmosphere. Image stability will be achieved by a control system in the telescope, which moves both the primary and tertiary mirrors in tandem, and will be further enhanced by a correlation tracker in the combined science instrument. The SOT Facility is currently scheduled for its first flight on Spacelab at the beginning of the 1990's.

Jordan, S. D.↗
NASA NTRS1992

Stratospheric aircraft exhaust plume and wake chemistry studies

This report documents progress to date in an ongoing study to analyze and model emissions leaving a proposed High Speed Civil Transport (HSCT) from when the exhaust gases leave the engine until they are deposited at atmospheric scales in the stratosphere. Estimates are given for the emissions, summarizing relevant earlier work (CIAP) and reviewing current propulsion research efforts. The chemical evolution and the mixing and vortical motion of the exhaust are analyzed to track the exhaust and its speciation as the emissions are mixed to atmospheric scales. The species tracked include those that could be heterogeneously reactive on the surfaces of the condensed solid water (ice) particles and on exhaust soot particle surfaces. Dispersion and reaction of chemical constituents in the far wake are studied with a Lagrangian air parcel model, in conjunction with a radiation code to calculate the net heating/cooling. Laboratory measurements of heterogeneous chemistry of aqueous sulfuric acid and nitric acid hydrates are also described. Results include the solubility of HCl in sulfuric acid which is a key parameter for modeling stratospheric processing. We also report initial results for condensation of nitric acid trihydrate from gas phase H2O and HNO3.

Miake-Lye, R. C.↗
NASA NTRS1993

Normalized vertical ice mass flux profiles from vertically pointing 8-mm-wavelength Doppler radar

During the FIRE 2 (First International Satellite Cloud Climatology Project Regional Experiment) project, NOAA's Wave Propagation Laboratory (WPL) operated its 8-mm wavelength Doppler radar extensively in the vertically pointing mode. This allowed for the calculation of a number of important cirrus cloud parameters, including cloud boundary statistics, cloud particle characteristic sizes and concentrations, and ice mass content (imc). The flux of imc, or, alternatively, ice mass flux (imf), is also an important parameter of a cirrus cloud system. Ice mass flux is important in the vertical redistribution of water substance and thus, in part, determines the cloud evolution. It is important for the development of cloud parameterizations to be able to define the essential physical characteristics of large populations of clouds in the simplest possible way. One method would be to normalize profiles of observed cloud properties, such as those mentioned above, in ways similar to those used in the convective boundary layer. The height then scales from 0.0 at cloud base to 1.0 at cloud top, and the measured cloud parameter scales by its maximum value so that all normalized profiles have 1.0 as their maximum value. The goal is that there will be a 'universal' shape to profiles of the normalized data. This idea was applied to estimates of imf calculated from data obtained by the WPL cloud radar during FIRE II. Other quantities such as median particle diameter, concentration, and ice mass content can also be estimated with this radar, and we expect to also examine normalized profiles of these quantities in time for the 1993 FIRE II meeting.

Orr, Brad W.↗
NASA NTRS1998

High Speed Research: Propulsion Project Accomplishments

This past year has been one of great accomplishment for the propulsion element of NASA's High Speed Research (HSR) Program. The HSR Program is a NASA/industry partnership to develop the high-risk/high-payoff airframe and propulsion technologies applicable to a second-generation supersonic commercial transport, or High Speed Civil Transport (HSCT). The propulsion element, which also involves industry partners, is managed by the NASA Lewis Research Center. These technologies will contribute greatly to U.S. industry's ability to make an informed product launch decision for an HSCT vehicle. Specific NASA Lewis accomplishments in 1997 include: 1. Small-scale combustor sector tests conducted in Lewis' Engine Research Building contributed to the evolution of approaches to developing a combustor with ultralow NOx emissions. 2. Components were tested in Lewis' CE-9 facility (in Lewis' Engine Research Building) to assess the performance of candidate ceramic matrix composite (CMC) materials in this realistic combustion environment. Test results were promising, and acceptable levels of structural durability were demonstrated for the ceramic matrix composite material tested. Ceramic matrix composites continue to show great promise for use in HSCT combustor liners. 3. Engine emissions tests in Lewis' Propulsion Systems Laboratory provided insight into other classes of emissions (e.g., particulates and aerosols) which will be important to control in HSCT propulsion system designs. 4. Small-scale nozzle tests conducted in Lewis' Aero-Acoustic Propulsion Laboratory are contributing to the design of a low-noise, high-performance mixer/ejector nozzle configuration for HSCT engines. Over 18,000 hours of durability testing were completed in Lewis' materials laboratories to evaluate superalloy and g-titanium aluminide performance for HSCT nozzle applications. A two-dimensional supersonic inlet concept was tested in Lewis' 10- by 10-Foot Supersonic Wind Tunnel. The extensive database and the knowledge gained contributed to the selection of a two-dimensional inlet as the preferred inlet concept for the HSR Program.

Shaw, Robert J.↗
DOE OSTI2025

Nickel Sulfide-Nanowire-Filled Carbon Nanotubes as an Efficient Overall Water Splitting Electrocatalyst

Pursuing stable, efficient, and cost-effective nanostructured bifunctional electrocatalysts is crucial for advancing the electrochemical water splitting process and enabling clean hydrogen energy production. In recent years, considerable efforts have focused on developing highly efficient and durable commercial electrocatalysts for the oxygen evolution reaction (OER) and overall water splitting (OWS). This research introduces an OWS electrocatalyst-nickel sulfide-filled carbon nanotubes grown on a carbon cloth substrate (Ni 3 S 2 @CNTs/CC), synthesized via a one-step in-situ process. The synergistic integration of metal sulfide (Ni 3 S 2 ) and carbon nanotubes provides abundant active sites for catalytic reactions, ensuring a robust composite nanostructure with enhanced durability. Furthermore, the electrocatalytic performance for OER and OWS has been significantly improved by a simple acid treatment to the electrocatalysts, which introduces physical and chemical defects, particularly oxygen functional groups (the acid-treated sample is termed as Ni 3 S 2 @CNTs/CC-AT). As OER electrocatalysts, Ni 3 S 2 @CNTs/CC and Ni 3 S 2 @CNTs/CC-AT present overpotentials of 304 and 200 mV, respectively, for achieving a current density of 10 mA/cm 2 in the OER process. Furthermore, for complete water splitting in 1.0 M KOH electrolyte, Ni 3 S 2 @CNTs/CC and Ni 3 S 2 @CNTs/CC-AT exhibit potentials of 1.63 and 1.44 V, respectively, to achieve a current density of 10 mA/cm 2 when employed as both anode and cathode. Moreover, Ni 3 S 2 @CNTs/CC and Ni 3 S 2 @CNTs/CC-AT demonstrate durable nature for 22 and 20 h durability in the OER and OWS processes, respectively, offering a promising alternative to ruthenium- and iridium-based electrocatalysts for electrochemical hydrogen production through water splitting. In conclusion, the in-situ synthesis method and acid treatment strategy described in this research are promising approaches to fabricating high-performance encapsulated carbon-nanotube-based electrocatalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Interfacial and Kinetic Origins of Voltage Loss in Neutral Zinc‐Air Batteries

Rechargeable zinc-air batteries are promising candidates for grid-scale energy storage; however, their practical deployment is limited by oxygen electrocatalysis inefficiencies and interfacial instabilities, particularly outside conventional alkaline electrolytes. Here, in this work, zinc-air batteries operating under neutral electrolyte conditions using ZnCl 2 soaked KC-PAA-PAM gel polymer electrolytes and electrochemically synthesized Ni/Fe layered double hydroxide electrocatalysts is investigated. Ni/Fe-LDH is intentionally employed as an OER-biased benchmark catalyst to diagnose electrolyte and interface driven limitations rather than as a bifunctional ORR/OER solution. Full cells exhibit highly stable cycling over hundreds of hours, yet operate at substantially suppressed charge and discharge voltages relative to the thermodynamic value. Electrochemical impedance analysis shows that ohmic losses contribute only minimally to this voltage suppression. Post-mortem X-ray photoelectron spectroscopy reveals metallic zinc accumulation on the air cathode and chloride-containing species on the anode, indicating parasitic interfacial processes. Synchrotron-based soft X-ray absorption spectroscopy confirms stable Ni 2+ and Fe 3+ oxidation states during cycling, consistent with OER-biased catalytic behavior, while neutral-electrolyte oxygen evolution measurements demonstrate strong electrolyte-induced suppression of oxygen kinetics. Together, these results show that electrolyte chemistry and cathode-side parasitic processes, rather than catalyst identity alone, dominate voltage losses in neutral zinc-air batteries, providing mechanistic insight into the fundamental challenges associated with neutral electrolyte operation.

Long duration energy storage↗
DOE OSTI2025

Simulation and analysis of small angle scattering (SAS) patterns of Ni-based superalloy microstructures generated by a phase-field model

This paper investigates the relationship between microstructural features and small-angle scattering (SAS) patterns in Ni-based superalloys using a combined phase-field and SAS simulation approach coupled with microstructure analyses. The simulated SAS patterns accurately capture key experimental observations previously reported in the literature, including the time-dependent transition from circular to square-shaped precipitates and the development of anisotropic SAS patterns. Importantly, our analysis reveals the correlations between characteristic length scales extracted from SAS profiles and microstructural descriptors, such as precipitate size and inter-precipitate distance. These findings provide a comprehensive understanding of the link between SAS profiles and microstructure evolution in Ni-based superalloys, offering valuable insights for materials characterization and design.

Microstructure↗
DOE OSTI2017

In Situ Chemical Imaging of Solid-Electrolyte Interphase Layer Evolution in Li–S Batteries

Parasitic reactions of electrolyte and polysulfide with the Li-anode in lithium sulfur (Li-S) batteries lead to the for-mation of solid electrolyte interphase (SEI) layers, which are the major reason behind severe capacity fading in these systems. Despite numerous studies, the evolution mechanism of the SEI layer and specific roles of polysulfides and oth-er electrolyte components are still unclear. We report an in-situ X-ray photoelectron spectroscopy (XPS) and chemical imaging analysis combined with ab initio molecular dynamics (AIMD) computational modeling to gain fundamental understanding regarding the evolution of SEI layers on Li-anodes within Li-S batteries. A multi-modal approach in-volving AIMD modeling and in-situ XPS characterization uniquely reveals the chemical identity and distribution of active participants in parasitic reactions as well as the SEI layer evolution mechanism. The SEI layer evolution has three major stages: the formation of a primary composite mixture phase involving stable lithium compounds (Li2S, LiF, Li2O etc); and formation of a secondary matrix type phase due to cross interaction between reaction products and elec-trolyte components, which is followed by a highly dynamic mono-anionic polysulfide (i.e. LiS5) fouling process. These new molecular-level insights into the SEI layer evolution on Li- anodes are crucial for delineating effective strategies for the development of Li–S batteries.

25 ENERGY STORAGE↗
DOE OSTI2026

Cyclodextrin-Derived Porous Liquids Enabled by In Situ Solvation Shell Formation

Porous liquids (PLs) represent a unique platform for molecular separations by combining permanent porosity with liquid-phase mobility. However, it remains a formidable challenge to construct and stabilize PLs with sub-5 Å pores using readily available porous host and liquid media. Here, we report the construction of cyclodextrin (CD)-derived PLs enabled by in situ solvation shell formation. The acid–base neutralization reaction between CD and an organic base was leveraged to generate a thin ionic solvation shell around the CD host, effectively liquefying CD and preventing its segregation in the liquid base medium while preserving accessible molecular-scale cavities. Spectroscopic analysis, neutron scattering, density functional theory calculations, and molecular dynamics simulations collectively confirm the structural evolution and existence of abundant internal porosity in PLs. The unique architectures of CD-derived PLs enable highly selective encapsulation of fluorinated alkanes and significantly enhanced uptake of inert gases. This facile and generalizable strategy enables construction of high-quality PLs with engineered ultramicroporosity to facilitate molecular separations.

Cavities↗
DOE OSTI2026

Can ERA5 Be Used to Study Mesoscale Convective System Climatological Characteristics?

Mesoscale convective systems (MCSs) produce more than half of tropical rainfall and are central to the global hydrologic cycle. As the climate warms, environments favorable for MCSs may become more common; however, limited observational records hamper understanding of how MCSs respond to variations and changes in their environments. Here, we evaluate how well MCSs are represented in ERA5, a widely used global high‐resolution reanalysis product. Using PyFLEXTRKR, which jointly tracks top‐of‐atmosphere infrared brightness temperature and surface precipitation, we identified MCSs in ERA5 and compared them with those identified in satellite observations using the same detection algorithm. This comparison analysis spans 2007–2020 using hourly data at 0.25° horizontal resolution focusing over the tropics. ERA5 reproduces observed brightness‐temperature statistics and captures the geographic distribution and seasonal and diurnal cycles of MCS cold cloud shields. However, ERA5 precipitation exhibits an intensity bias—too much light rain and too little heavy rain—which shifts the rain‐rate distribution and reduces the frequency of MCSs relative to observations. Within MCSs, ERA5 precipitation exhibits the same pattern of bias, yielding a systematic underestimation of MCS precipitation intensity. Consistent with these biases, ERA5 underestimates the contribution of MCS to tropical rainfall by 25%–34% in key regions. Overall, ERA5 is suitable for studying MCS cold cloud‐shield climatology and evolution, but precipitation‐based MCS characteristics (including event‐level precipitation features and the geospatial distribution of MCS precipitation) should be interpreted with caution. These findings clarify which aspects of MCS behavior are robustly represented in ERA5 for climatological applications.

mesoscale convection↗
DOE OSTI2025

Unraveling the origin of air-stability in single-crystalline layered oxide positive electrode materials

Single-crystalline Ni-rich layered oxides present compelling advantages over conventional polycrystalline counterparts toward large-scale applications, including enhanced mechanical stability and higher energy density. Nevertheless, the deleterious effects of air exposure, which is inevitable in industrial processing, on their structure and electrochemical performance remain poorly understood. Herein, we reveal that air exposure is more detrimental to the electrochemical performance of single-crystalline layered oxide positive electrodes than polycrystalline counterparts. It is found that air-induced surface structural distortions are primarily responsible for the electrochemical performance decay of single-crystalline samples rather than the generally believed surface residual lithium. Leveraging multiscale diffraction and imaging techniques, we identify an undesirable structural transition to a metastable O1* phase, which introduces substantial lattice defects and localized strain concentrations within the layered structure. These adverse structural evolutions compromise structural integrity and promote crack initiation during electrochemical cycling, ultimately accelerating capacity fade. Our findings provide critical insights into the air-induced degradation mechanisms and emphasize the urgent need for developing effective stabilization strategies to facilitate the commercial implementation of single-crystalline Ni-rich positive electrodes.

36 MATERIALS SCIENCE↗

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