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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 541 records · Page 30

X-ray Device Makes Scrubbing Rugs Clean a Spotless Effort

If "pulling the rug out from under" means suddenly withdrawing support and assistance, then NASA is pretty good at "putting the rug under" when it comes to offering technical support and assistance to private industry. In the case of a new X-ray fluorescence (XRF) sensor featuring enhancements compliments of NASA, the Space Agency not only provided the rug, but helped give private industry a means to ensure it keeps clean. This sensor, utilized by NASA to read chemical bar codes concealed by paint and other coatings, perform on-the-spot chemical analyses in field conditions, and detect difficult-to-identify contaminants, has found another use as a tool that can measure how much soil is removed from household and commercial carpets. The original technology was developed in 2002 to conduct quality control for critical aluminum alloy parts destined for the space shuttle. Evaluation of these parts is critical for the Space Agency, as any signs of contamination, corrosion, or material deviation could compromise a shuttle mission.

Source record↗

Round-Trip Solar Electric Propulsion Missions for Mars Sample Return

Mars Sample Return (MSR) missions could benefit from the high specific impulse of Solar Electric Propulsion (SEP) to achieve lower launch masses than with chemical propulsion. SEP presents formulation challenges due to the coupled nature of launch vehicle performance, propulsion system, power system, and mission timeline. This paper describes a SEP orbiter-sizing tool, which models spacecraft mass & timeline in conjunction with low thrust round-trip Earth-Mars trajectories, and presents selected concept designs. A variety of system designs are possible for SEP MSR orbiters, with large dry mass allocations, similar round-trip durations to chemical orbiters, and reduced design variability between opportunities.

Solar Electric Propulsion↗

In situ/operando soft x-ray spectroscopy of chemical interfaces in gas and liquid environments

Many energy storage and energy conversion systems are based on the complexity of material architecture, chemistry, and interfacial interactions. To understand and thus ultimately control the energy applications calls for in situ/operando characterization tools. Over the years, in situ/operando soft x-ray spectroscopy has been developed for the studies of gas molecules, molecular liquids, catalytic, and electrochemical reactions. Soft x-ray spectroscopy offers electronic structure characterization of materials in energy conversion, energy storage, and catalysis regarding functionality, complexity of material architecture, and chemical interactions. It has been shown how to use the powerful in situ/operando soft x-ray spectroscopy characterization techniques of interfacial phenomena and how to reveal the mechanism of charge transfer and chemical transformation of solid/gas and solid/liquid interfaces of energy storage and catalytic materials in a realistic environment. It has been demonstrated how to overcome the challenge that soft x-rays cannot easily peek into the high-pressure catalytic or liquid electrochemical reactions. Finally, the unique design of in situ/operando soft x-ray spectroscopy instrumentation and fabrication principle and examples of experiments are presented.

36 MATERIALS SCIENCE↗

The Influence of Computer Architecture on Performance and Scaling for Hypersonic Flow Simulations

It is critical to understand how hypersonic simulation tools perform on a range of computational platforms. This information will aid in the acquisition of appropriate hardware and the potential refactoring of hypersonic codes to run on different systems. In this paper, we consider two representative high-speed reacting flow cases: a model Mach 8 hypersonic waverider glide vehicle and a model hydrocarbon-fueled hypersonic ramjet propulsion system. In both scenarios, the flow fields are in chemical non-equilibrium and are modeled by the multi-species reacting Navier-Stokes equations. For these simulations we use several hypersonic simulation tools, including US3D, Kestrel, FUN3D, and the JENRER© flow solver. We explore several high performance computing systems containing IntelR© XeonR© Platinum processors, AMD EPYCTM7702 processors, and NVIDIAR© Tesla V100 devices. We compare performance and strong scaling between the different systems.

CPU↗

Merging the computational design of chimeric type I polyketide synthases with enzymatic pathways for chemical biosynthesis

Synthetic biology offers the promise of manufacturing chemicals more sustainably than petrochemistry. Yet, both the rate at which biomanufacturing can synthesize these molecules and the net chemical accessible space are limited by existing pathway discovery methods, which can often rely on arduous literature searches. Here, we introduce BioPKS pipeline, an automated retrobiosynthesis tool combining multifunctional type I polyketide synthases (PKSs) and monofunctional enzymes via two complementary tools: RetroTide and DORAnet. Monofunctional enzymes are valuable for carefully decorating a substrate’s carbon backbone while PKSs are unique in their ability to iteratively catalyze carbon-carbon bond formation reactions, thereby expanding carbon backbones in a predictable fashion. We evaluate the performance of BioPKS pipeline using a previously reported set of 155 biomanufacturing candidates, achieving exact synthetic designs for 93 compounds and generating chemically similar pathways for most remaining targets. Furthermore, BioPKS pipeline can propose pathways for the complex therapeutic natural products cryptofolione and basidalin.

Chainani, Yash↗

Predictive Modeling of Carbon Ablators

Efforts to build a Predictive Material Modeling (PMM) framework from the micro-scale to the macro-scale are presented in this abstract. To reduce the need for extensive testing, accelerate the design cycle process, and reduce uncertainty margins applied to final designs, NASA is developing simulation and modeling tools that enable characterization of material properties and response to high-enthalpy environments. The Porous Microstructure Analysis (PuMA) code has been developed for computing macroscale (volume averaged) properties of porous materials using microscale images from micro-computed tomography (micro-CT). Microscale modeling requires a realistic representation of a material microstructure; these are obtained either synthetically during the design of the material or through X-ray micro-CT. Volume averaged properties are then used to inform macroscale material response models, such as those implemented in the Porous-material Analysis Toolbox based on OpenFOAM (PATO) software, also actively developed by NASA. The computational model in PATO is a generic heat and mass transfer model for porous reactive materials containing several solid phases and a single gas phase. The detailed chemical interactions occurring between the solid phases and the gas phase are modeled at the pore scale assuming local thermal equilibrium. These tools were developed to efficiently interface with other pre-existing codes such as SPARTA (direct simulation Monte Carlo), DPLR (hypersonic CFD), NEQAIR (radiative transport) and DAKOTA (uncertainty quantification and optimization). Detailed flight data (Mars Science Laboratory [MSL] Entry Descent and Landing Instrument [MEDLI]) is critical for validating these computational tools for NASA applications. Examples of modeling ablative material response using these codes will be presented including 3D simulations of the full-scale heatshield of the MSL capsule. The simulations demonstrate the ability of the modern material response code, PATO, to handle the material response of geometrically complex and large domains, through the use of massively parallel computations.

Thermal Protection Systems↗

Predictive Modeling of Carbon Ablators Using Micro and Macro-Scale Modeling

Efforts to build a Predictive Material Modeling (PMM) framework from the micro-scale to the macro-scale are presented in this abstract. To reduce the need for extensive testing, accelerate the design cycle process, and reduce uncertainty margins applied to final designs, NASA is developing simulation and modeling tools that enable characterization of material properties and response to high-enthalpy environments. The Porous Microstructure Analysis (PuMA) code has been developed for computing macroscale (volume averaged) properties of porous materials using microscale images from micro-computed tomography (micro-CT). Microscale modeling requires a realistic representation of a material microstructure; these are obtained either synthetically during the design of the material or through X-ray micro-CT. Volume averaged properties are then used to inform macroscale material response models, such as those implemented in the Porous-material Analysis Toolbox based on OpenFOAM (PATO) software, also actively developed by NASA. The computational model in PATO is a generic heat and mass transfer model for porous reactive materials containing several solid phases and a single gas phase. The detailed chemical interactions occurring between the solid phases and the gas phase are modeled at the pore scale assuming local thermal equilibrium. These tools were developed to efficiently interface with other pre-existing codes such as SPARTA (direct simulation Monte Carlo), DPLR (hypersonic CFD), NEQAIR (radiative transport) and DAKOTA (uncertainty quantification and optimization). Detailed flight data (Mars Science Laboratory [MSL] Entry Descent and Landing Instrument [MEDLI]) is critical for validating these computational tools for NASA applications. Examples of modeling ablative material response using these codes will be presented including 3D simulations of the full-scale heatshield of the MSL capsule. The simulations demonstrate the ability of the modern material response code, PATO, to handle the material response of geometrically complex and large domains, through the use of massively parallel computations.

Thermal Protection Systems↗

Electrochemical Imaging of Interfaces in Energy Storage via Scanning Probe Methods: Techniques, Applications, and Prospects

Developing a deeper understanding of dynamic chemical, electronic, and morphological changes at interfaces is key to solving practical issues in electrochemical energy storage systems (EESSs). To unravel this complexity, an assortment of tools with distinct capabilities and spatiotemporal resolutions have been used to creatively visualize interfacial processes as they occur. This review highlights how electrochemical scanning probe techniques (ESPTs) such as electrochemical atomic force microscopy, scanning electrochemical microscopy, scanning ion conductance microscopy, and scanning electrochemical cell microscopy are uniquely positioned to address these challenges in EESSs. We describe the operating principles of ESPTs, focusing on the inspection of interfacial structure and chemical processes involved in Li-ion batteries and beyond. We discuss current examples, performance limitations, and complementary ESPTs. Finally, we discuss prospects for imaging improvements and deep learning for automation. We foresee that ESPTs will play an enabling role in advancing EESSs as we transition to renewable energies.

25 ENERGY STORAGE↗

Impact of Annealing on the Chemical and Superconducting Properties of Ta Thin Films

Tantalum thin films are annealed to dissolve the surface oxide. The effect of annealing is studied using material characterization tools, XPS and TOF-SIMS, and electrical transport measurements of the annealed films are taken using standard PPMS methods to correlate with the surface chemistry. Annealing dissociates the surface oxide, and the oxygen produced diffuses into the thin film. The introduction of oxygen reduces the quality of the thin film, as shown by the suppression of Tc and a reduction in RRR.

Shinde, Maithilee [IIT, Chicago]↗

AutoLabs: cognitive multi-agent systems with self-correction for autonomous chemical experimentation

The automation of chemical research through self-driving laboratories (SDLs) promises to accelerate scientific discovery, yet the reliability and granular performance of the underlying AI agents remain critical, under-examined challenges. In this work, we introduce AutoLabs, a self-correcting, multi-agent architecture designed to autonomously translate natural-language instructions into executable protocols for a high-throughput liquid handler. The system engages users in dialogue, decomposes experimental goals into discrete tasks for specialized agents, performs tool-assisted stoichiometric calculations, and iteratively self-corrects its output before generating a hardware-ready file. We present a comprehensive evaluation framework featuring five benchmark experiments of increasing complexity, from simple sample preparation to multi-plate timed syntheses. Through a systematic ablation study of 20 agent configurations, we assess the impact of reasoning capacity, architectural design (single- vs. multi-agent), tool use, and self-correction mechanisms. Our results demonstrate that agent reasoning capacity is the most critical factor for success, reducing quantitative errors in chemical amounts (nRMSE) by over 85% in complex tasks. When combined with a multi-agent architecture and iterative self-correction, AutoLabs approaches expert-authored reference procedures on the benchmark (F1-score > 0.89) on challenging multi-plate syntheses. These findings establish a clear blueprint for developing robust and trustworthy AI partners for autonomous laboratories, highlighting the synergistic effects of modular design, advanced reasoning, and self-correction to ensure both performance and reliability in high-stakes scientific applications. Code: https://github.com/pnnl/autolabs

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Recent Advances in Domesticating Non-model Microorganisms

Non-model microorganisms have been increasingly explored as microbial cell factories for production of chemicals, fuels, and materials owing to their unique physiology and metabolic capabilities. Yet, these microorganisms often lack facile genetic tools for strain development, which hinders their adoption as production hosts. In this review, we describe recent advances in domestication of non-model microorganisms, including bacteria, actinobacteria, cyanobacteria, yeast, and fungi, with a focus on the development of genetic tools. Furthermore, we highlight some successful applications of non-model microorganisms as microbial cell factories.

synthetic biology↗

Bridging the Void: Halogen Bonding and Aromatic Interactions to Program Luminescence and Electronic Properties of π -Conjugated Materials in the Solid State

π-Conjugated materials are promising candidates for emerging organic optoelectronic devices empowered by molecular design. The unsolved challenges of predicting and controlling their packing as solids, central to their properties and performance, currently limits their practical application. As noncovalent interactions drive packing, control over such interactions are critical to bridging from chemical structure to functional properties. In molecular crystals, halogen bonding and interactions of aromatic rings have emerged as versatile tools for noncovalent control with tailored luminescence and electronic properties. Here, we describe how the interplay of these directional and tunable interactions can engineer properties, including stimuli-responsive behavior. Specifically, halogen bonding can provide robust designs for directing 2D molecular assembly, whereas the intentional interactions of aromatic rings can yield metastable, switchable packing modes, as well as programmed stacking between layers of chromophores. Examples, herein, demonstrate clear relationships between assembly by design and resulting solid-state properties, and strategies presented offer guidance for future designs of π-conjugated molecular materials using specific aromatic interactions and halogen bonding.

36 MATERIALS SCIENCE↗

Deep learning ferroelectric polarization distributions from STEM data via with and without atom finding

Over the last decade, scanning transmission electron microscopy (STEM) has emerged as a powerful tool for probing atomic structures of complex materials with picometer precision, opening the pathway toward exploring ferroelectric, ferroelastic, and chemical phenomena on the atomic scale. Analyses to date extracting a polarization signal from lattice coupled distortions in STEM imaging rely on discovery of atomic positions from intensity maxima/minima and subsequent calculation of polarization and other order parameter fields from the atomic displacements. Here, we explore the feasibility of polarization mapping directly from the analysis of STEM images using deep convolutional neural networks (DCNNs). In this approach, the DCNN is trained on the labeled part of the image (i.e., for human labelling), and the trained network is subsequently applied to other images. We explore the effects of the choice of the descriptors (centered on atomic columns and grid-based), the effects of observational bias, and whether the network trained on one composition can be applied to a different one. This analysis demonstrates the tremendous potential of the DCNN for the analysis of high-resolution STEM imaging and spectral data and highlights the associated limitations.

36 MATERIALS SCIENCE↗

Large-scale computational polymer solubility predictions and applications to dissolution-based plastic recycling

Dissolution-based plastic recycling is a promising approach to separate and recover high quality pure polymer resins from multicomponent plastic waste by exploiting differences in polymer solubility. The design of a dissolution-based polymer recycling process requires the selection of appropriate solvent systems and operating temperatures to dissolve only target polymers. Determining these parameters experimentally is challenging due to the wide range of solvents and temperatures possible for a given set of target polymers. In this work, we report a computational scheme that employs molecular dynamics simulations and the Conductor-like Screening Model for Realistic Solvents to predict polymer solubilities. Using this scheme, we established a computational solubility database for 8 common polymers and 1007 solvents at multiple temperatures and measured selected solubilities experimentally to validate computational predictions. Analysis of functional groups within this large database then provides chemical heuristics relating the molecular structures of good and non-solvents for selected polymers. We further developed a tool that automates the selection of solvents for all possible sequences in which target polymers can be selectively dissolved to guide the design of dissolution-based plastic recycling processes. Here, we demonstrate the application of these methods via multiple experimental case studies of representative dissolution-based polymer recycling processes in which pure polymer resins were successfully recovered from physical mixtures of polymers.

42 ENGINEERING↗

Surface inspection using FTIR spectroscopy

The use of reflectance Fourier transform infrared (FTIR) spectroscopy as a tool for surface inspection is described. Laboratory instruments and portable instruments can support remote sensing probes that can map chemical contaminants on surfaces with detection limits under the best of conditions in the sub-nanometer range, i.e.. near absolute cleanliness, excellent performance in the sub-micrometer range, and useful performance for films tens of microns thick. Examples of discovering and quantifying contamination such as mineral oils and greases, vegetable oils, and silicone oils on aluminum foil, galvanized sheet steel, smooth aluminum tubing, and sandblasted 7075 aluminum alloy and D6AC steel. The ability to map in time and space the distribution of oil stains on metals is demonstrated. Techniques associated with quantitatively applying oils to metals, subsequently verifying the application, and non-linear relationships between reflectance and the quantity oil are described.

Powell, G. L.↗

Friction Stir Weld Modeling at MSFC: Kinematics

A "merry-go-round" computation model makes it easier to visualize how tracer experiments of varied sorts (chemical, shot, wire) are consistent with a "moving plug model" of flow around the friction stir welding pin-tool. The moving plug model comprises a twofold flow: 1. a primary rotation of a plug of metal with the tool, which moves metal around the tool by wiping it on and off the plug, and 2. a secondary, relatively slow circulation induced by the threads on the tool resembling a circular vortex ring around the tool.

Nunes, Arthur C., Jr.↗

Cyrano "Nose" The Smell of Success

Cyrano Sciences, Inc. has commercialized a simple, accurate, non- invasive tool that enables "machines to smell". The Cyranose 320 is used for quality control purposes in the food and chemical industries. Using a sensor array and onboard pattern recognition algorithms, the lightweight, portable device works by exposing an array of polymer composite sensors to the chemical components in a vapor. When the sensors come in contact with the vapor, the polymer expands like a sponge, changing the resistance of the composites. The change in resistance is measured, and from that measurement, the presence of a pre-trained substance is determined with a quick and accurate diagnosis. This real-time, portable device enables food companies to spot test raw materials for batch-to-batch consistency, spoilage, or contamination. The Cyranose 320 is also used by chemical and petrochemical companies for quick assessment of the chemical status associated with various industrial processes. Profiling a chemical environment in a hazardous materials situation allows emergency crews to accurately select fire retardants, containment strategies, and protective gear. Future applications for the Cyranose 320 are fast growing and other uses of this technology are on the horizon.

Source record↗

Space Resources

Space resources must be used to support life on the Moon and exploration of Mars. Just as the pioneers applied the tools they brought with them to resources they found along the way rather than trying to haul all their needs over a long supply line, so too must space travelers apply their high technology tools to local resources. The pioneers refilled their water barrels at each river they forded; moonbase inhabitants may use chemical reactors to combine hydrogen brought from Earth with oxygen found in lunar soil to make their water. The pioneers sought temporary shelter under trees or in the lee of a cliff and built sod houses as their first homes on the new land; settlers of the Moon may seek out lava tubes for their shelter or cover space station modules with lunar regolith for radiation protection. The pioneers moved further west from their first settlements, using wagons they had built from local wood and pack animals they had raised; space explorers may use propellant made at a lunar base to take them on to Mars. The concept for this report was developed at a NASA-sponsored summer study in 1984. The program was held on the Scripps campus of the University of California at San Diego (UCSD), under the auspices of the American Society for Engineering Education (ASEE). It was jointly managed under the California Space Inst. and the NASA Johnson Space Center, under the direction of the Office of Aeronautics and Space Technology (OAST) at NASA Headquarters. The study participants (listed in the addendum) included a group of 18 university teachers and researchers (faculty fellows) who were present for the entire 10-week period and a larger group of attendees from universities, Government, and industry who came for a series of four 1-week workshops. The organization of this report follows that of the summer study. Space Resources consists of a brief overview and four detailed technical volumes: (1) Scenarios; (2) Energy, Power, and Transport; (3) Materials; (4) Social Concerns. Although many of the included papers got their impetus from workshop discussions, most have been written since then, thus allowing the authors to base new applications on established information and tested technology. All these papers have been updated to include the authors' current work. This overview, drafted by faculty fellow Jim Burke, describes the findings of the summer study, as participants explored the use of space resources in the development of future space activities and defined the necessary research and development that must precede the practical utilization of these resources. Space resources considered included lunar soil, oxygen derived from lunar soil, material retrieved from near-Earth asteroids, abundant sunlight, low gravity, and high vacuum. The study participants analyzed the direct use of these resources, the potential demand for products from them, the techniques for retrieving and processing space resources, the necessary infrastructure, and the economic tradeoffs. This is certainly not the first report to urge the utilization of space resources in the development of space activities. In fact, Space Resources may be seen as the third of a trilogy of NASA Special Publications reporting such ideas arising from similar studies. It has been preceded by Space Settlements: A Design Study (NASA SP-413) and Space Resources and Space Settlements (NASA SP-428). And other, contemporaneous reports have responded to the same themes. The National Commission on Space, led by Thomas Paine, in Pioneering the Space Frontier, and the NASA task force led by astronaut Sally Ride, in Leadership and America's Future in Space, also emphasize expansion of the space Infrastructure; more detailed exploration of the Moon, Mars, and asteroids; an early start on the development of the technology necessary for using space resources; and systematic development of the skills necessary for long-term human presence in space. Our report does not represent any Government-authorized view or official NASA policy. NASA's official response to these challenging opportunities must be found in the reports of its Office of Exploration, which was established in 1987. That office's report, released in November 1989, of a 90-day study of possible plans for human exploration of the Moon and Mars is NASA's response to the new initiative proposed by President Bush on July 20, 1989, the 20th anniversary of the Apollo 11 landing on the Moon: "First, for the coming decade, for the 1990s, Space Station Freedom, our critical next step in all our space endeavors. And next, for the new century, back to the Moon, back to the future, and this time, back to stay. And then a journey into tomorrow, a journey to another planet, a manned mission to Mars." This report, Space Resources, offers substantiation for NASA's bid to carry out that new initiative.

McKay, Mary Fae↗