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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Photocaged functional nucleic acids for spatiotemporal imaging in biology

Imaging of species in living organisms with high spatiotemporal resolution is essential for understanding biological processes. While functional nucleic acids (FNAs), such as catalytic nucleic acids and aptamers, have emerged as effective sensors for a wide range of molecules, photocaged control of these FNAs has played a key role in translating them into bioimaging agents with high spatiotemporal control. In this paper, we summarize methods and results of photocaged FNAs based on photolabile modifications, photoisomerization, and photothermal activation. Future directions, including strategies to improve the performance of these photocaged FNAs, are also described.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Graphite Intercalation Compounds Derived by Green Chemistry as Oxygen Reduction Reaction Catalysts

Precious group metal (PGM) catalysts such as Pt supported on carbon supports are expensive catalysts utilized for the oxygen reduction reaction (ORR) due to their unmatched catalytic activity and durability. As an alternative, PGM-free ORR electrocatalysts that offer respectable catalytic activity are being pursued. Most of the notable PGM-free catalysts are obtained either from a bottom-up approach synthesis utilizing nitrogen-rich polymers as building blocks, or from a top down approach, where nitrogen and metal moieties are incorporated to carbonaceous matrixes. The systematic understanding of the origin of catalytic activity for either case is speculative and currently employed synthesis techniques typically generate large amounts of hazardous waste such as acids, oxidizing agents, and solvents. Herein, for the first time, we investigate the catalytic activity of graphite-based materials obtained via intercalation strategies that minimally perturb the graphitic backbone. Here, our outlined approaches demonstrate initial efforts to not only elucidate the role of each element but also significantly reduce the use of hazardous chemicals, which remains a pressing challenge. Graphite intercalation compounds (GIC) were obtained using fewer steps and solvent-free processes. X-ray diffraction and Raman results confirm the successful intercalation of FeCl 3 between graphite layers. Electrochemical data shows that the ORR performance of FeCl 3 -intercalated GIC displays slight improvement where the onset potential reaches 0.77 V vs RHE in alkaline environments. However, expansion of the graphite and solvent-free incorporation of iron and nitrogen moieties resulted in a significant increase in ORR activity with onset potential to 0.89 V vs RHE, a maximum half-wave of 0.72 V vs RHE, and a limiting current of about 2.5 mA cm –2 . We anticipate that the use of near solvent-free processes that result in a high yield of catalysts along with the fundamental insight into the origin of electrochemical activity will tremendously impact the methodologies for developing next-generation ORR catalysts.

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

Small-molecule modulation of β-arrestins

β-Arrestins are multifunctional regulators of G-protein-coupled receptor (GPCR) signalling and orchestrate diverse downstream signalling events and physiological responses across the GPCR superfamily. Although GPCR pharmacology has advanced to target orthosteric and allosteric sites, as well as G proteins and GPCR kinases, direct chemical tools to modulate β-arrestin activities have remained conspicuously absent. Here we report the identification of small-molecule inhibitors that selectively target β-arrestins and delineate their mechanism of action through integrated pharmacological, biochemical, biophysical and structural analyses. These inhibitors disrupt β-arrestin engagement with agonist-activated GPCRs, impairing desensitization, internalization and β-arrestin-dependent physiological functions while sparing G protein–receptor coupling. Cryo-electron microscopy, molecular dynamics simulations and structure-guided mutagenesis reveal that one modulator, Cmpd-5, engages a pocket within the central crest of β-arrestin1 formed by the middle, C and lariat loops, a critical receptor-binding interface, stabilizing a distinct conformation that is incompatible with full β-arrestin–receptor engagement. Together, these findings establish a mechanistic framework for β-arrestin modulation, reveal a novel allosteric site for structure-based drug design, and open new avenues for transducer-targeted, pathway-specific GPCR therapeutic agents.

Kahsai, Alem W. [Duke University, Durham, NC (Unit↗
DOE OSTI2022

Adsorption and exchange reactions of iodine molecules at the alumina surface: modelling alumina-iodine reaction mechanisms

Harnessing aluminum oxidation energy requires navigating the particle's passivation shell composed of alumina. The shell is a barrier to aluminum oxidation but can also exothermically react with halogenated species and therefore contribute to the overall energy generated during aluminum particle combustion. Fluorination reactions with alumina have been studied because fluorine is abundant in binder formulations that commonly surround aluminum particles in an energetic mixture. However, iodine has emerged as an alternative halogenated-based binder or oxidizer because iodine gas provides ancillary benefits such as chemical neutralization of biological agents or sterilization of contaminated environments. Furthermore, this study used density functional theory (DFT) calculations to evaluate potential reaction pathways for aluminum–iodine combustion. Relative to fluorinated fragments such as HF and F – , the adsorption energies associated with HI and I– are nearly triple the exchange reaction energy available from fluorination reactions with alumina (–189 and –278 kJ mol –1 for HI and I – , respectively). However, exchange reactions between iodinated species and the alumina surface are energetically unfavorable. These results explain that through adsorption, alumina surface exothermic reactions with iodine are more energetic than with fluorine fragments. Experiments performed with differential scanning calorimetry (DSC) confirm the higher magnitude of energy generated for iodination compared with fluorination reactions with alumina. Additionally, strong adsorption energies can promote synthesis of new shell chemistries. Adsorption in solution will promote alumina dissolution and iodine precipitation reactions to produce hydroxyl complexes and iodinated species synthesized on the surface of the particle, thereby replacing alumina with alternative passivation shell chemistry.

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

Accelerating countermeasure candidate discovery for A-series chemical warfare agent exposure

The recent alleged use of A-series chemical warfare agents (CWAs) highlights the urgent need to better understand their inhibition of cholinesterase enzymes and the reported shortcomings of traditional oxime countermeasures. Here, using high-throughput (HT) mass spectrometry (MS) technologies, we characterized the largely unknown inhibition kinetics of A-series CWAs on human acetylcholinesterase (hAChE) and its reactivation by oximes, achieving label-free quantitation at rates of up to 7,000 reactions per hour. Our findings indicate i) A-series agents exhibit inhibitory potencies similar to traditional CWAs like sarin and VX, and ii) bipyridinium-based oximes can reactivate A-series-adducted hAChE in vitro, challenging prior reports on oxime efficacy. These results underscore the need for continued exploration of countermeasure candidates against A-series CWAs and demonstrate the potential of HT-MS for rapidly and safely characterizing emerging toxic chemicals.

acetylcholinesterase↗
DOE OSTI2026

Adaptive Reinforcement Learning (ARL) Control of a Multi-port Resonant Converter in UAV Systems

This study presents an adaptive reinforcement learning (ARL) control framework for a multi-port resonant converter used in hybrid unmanned aerial vehicle (UAV) power systems. The converter integrates high-frequency half-bridge input ports connected to a rectified engine–generator set and a battery energy storage system, along with a semi-bridgeless active rectifier supplying the propulsion load. A deep RL agent is trained to dynamically regulate inter-port phase-shift commands in real time based on flight conditions and load power demand. The ARL controller autonomously identifies phase-shift combinations that maximize conversion efficiency while maintaining stable and coordinated power flow, even under rapidly varying operating scenarios. This data-driven approach eliminates the need for explicit system modeling or extensive manual tuning and enables coordinated control among multiple power ports without inter-port communication. Experimental results validate that the ARL based strategy achieves reliable power sharing and consistently high-efficiency operation across diverse UAV operating conditions.

Asa, Erdem [ORNL] (ORCID:0000000190884812)↗
DOE OSTI2020

Predicting antimicrobial susceptibility from the bacterial genome: A new paradigm for one health resistance monitoring

The laboratory identification of antibacterial resistance is a cornerstone of infectious disease medicine. In vitro antimicrobial susceptibility testing has long been based on the growth response of organisms in pure culture to a defined concentration of antimicrobial agents. By comparing individual isolates to wild type susceptibility patterns, strains with acquired resistance can be identified. Acquired resistance can also be detected genetically. After many decades of research, the inventory of genes underlying antimicrobial resistance (AMR) is well known for several pathogenic genera including zoonotic enteric organisms such as Salmonella and Campylobacter and continues to grow substantially for others. With the decline in costs for large scale DNA sequencing, it is now practicable to characterize bacteria using whole genome sequencing (WGS), including the carriage of resistance genes in individual microorganisms and those present in complex biological samples. With genomics we can generate comprehensive, detailed information on the bacterium, the mechanisms of antibiotic resistance, clues to its source, and the nature of mobile DNA elements by which resistance spreads. These developments point to a new paradigm for antimicrobial resistance detection and tracking for both clinical and public health purposes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Osprey Framework v0.2.2

The Alpha Berkeley Framework is a software architecture for building agentic AI systems that coordinate multi-step workflows in scientific and industrial environments. It is based on a plan-first orchestration model, where natural language requests are translated into execution plans with explicit dependencies and optional human approval. The framework includes capability classification, which selects relevant tools on a per-task basis to keep orchestration efficient as the number of available tools grows. It incorporates task extraction methods that compress conversational context and integrate external resources such as databases, APIs, and knowledge bases into structured, machine-readable tasks. Execution is supported by modular services with checkpointing, artifact management, and error handling, allowing workflows to be paused, inspected, and resumed. The system is designed for deployment in production environments, supporting both local and containerized execution as well as integration with HPC clusters. Interfaces include command-line tools, browser-based workflows, and containerized services. The framework has been demonstrated in tutorial examples and deployed at the Advanced Light Source, where it coordinates accelerator control and analysis workflows.

Hellert, Thorsten [Lawrence Berkeley National Labo↗
NASA NTRS1976

Wash water waste pretreatment system study

The use of real wash water had no adverse effect on soap removal when an Olive Leaf soap based system was used; 96 percent of the soap was removed using ferric chloride. Numerous chemical agents were evaluated as antifoams for synthetic wash water. Wash water surfactants used included Olive Leaf Soap, Ivory Soap, Neutrogena and Neutrogena Rain Bath Gel, Alipal CO-436, Aerosol 18, Miranol JEM, Palmeto, and Aerosol MA-80. For each type of soapy wash water evaluated, at least one antifoam capable of causing nonpersistent foam was identified. In general, the silicones and the heavy metal ions (i.e., ferric, aluminum, etc.) were the most effective antifoams. Required dosage was in the range of 50 to 200 ppm.

Source record↗
NASA NTRS1988

Developing Crystallinity In Linear Aromatic Polyimides

New technique improves melt flow of polyimide. Uses chemical imidization or cyclodehydration techniques that do not cause significant decrease in molecular weight. Process involves dissolution of polyamide acid in amide solvent or mixture of ether and amide solvent at low percentage of solids followed by treatment of this solution with aprotic organic base, such as triethylamine or pyridine, for period of time prior to treatment with organic dehydrating agent. Latter treatments facilitates formation of polyimide. Useful for production of polyimide molding materials. Expected to have widespread application in preparation of easily processed adhesives, molding powders, and matrix resins.

St. Clair, Terry L.↗
NASA NTRS1992

Distributed environmental control

We present an architecture of distributed, independent control agents designed to work with the Computer Aided System Engineering and Analysis (CASE/A) simulation tool. CASE/A simulates behavior of Environmental Control and Life Support Systems (ECLSS). We describe a lattice of agents capable of distributed sensing and overcoming certain sensor and effector failures. We address how the architecture can achieve the coordinating functions of a hierarchical command structure while maintaining the robustness and flexibility of independent agents. These agents work between the time steps of the CASE/A simulation tool to arrive at command decisions based on the state variables maintained by CASE/A. Control is evaluated according to both effectiveness (e.g., how well temperature was maintained) and resource utilization (the amount of power and materials used).

Cleveland, Gary A.↗
NASA NTRS2021

Inertial Transfer Concept for Autonomous In-Space Assembly

Rocket payload and fairing size have placed strict mass and volume limitations on single launch in-space structures. These limitations are what motivates In-Space Assembly (ISA) and where Inertial Transfer has potential to improve or augment ISA capabilities by utilizing a multiagent autonomous system to transport untethered payloads. The Inertial Transfer concept is presented including autonomy capabilities, potential risks, and three system configurations. These configurations are based on the autonomous system’s available sensor coverage that tracks the payload’s state. Participating agents have well-defined roles, expectations, and assumptions in their physical organization and coordination of actions depending the mode of operation. The sensor information available to participating agents is considered as it affects the uncertainty in the estimated state and the actions required to capture the payload.

Multi-Agent↗
DOE OSTI2026

Peptoid-Based Nanosheets Exhibiting Broad Antiviral Activity Against Enveloped RNA Viruses

Enveloped RNA viruses, such as Influenza A (H1N1) and Sindbis virus, pose persistent global health threats due to their high mutation rates, efficient transmission, and frequent drug resistance. By mimicking host cell membrane receptors, multivalent virus inhibitors can block viral attachment, making them promising broad-spectrum antiviral agents. However, most of existing antivirals are often limited by strain specificity, short-lived efficacy, and toxicity. Here, we introduce a broad-spectrum antiviral platform based on highly tunable and biocompatible two-dimensional nanomembranes (2DNMs) self-assembled from amphiphilic peptoids, operating via a non-genomic, mutation-insensitive mechanism. By varying peptoid sequence, we design and synthesize over twenty different 2DNMs with various surface charge and high density of viral-attachment ligands (VALs). The self-assembled architecture of these stable 2DNMs provides cooperative noncovalent multivalent binding to virus particles that result in effective inhibition of viral infection. Screening of variants identified three leads that potently suppressed Influenza A (H1N1) and Sindbis virus infection across median tissue culture infectious dose (TCID50), plaque, RT–qPCR, and immunofluorescence assays, while maintaining >90% cell viability. These nanosheets significantly reduced infectious titers, viral RNA replication, and intracellular viral protein expression, indicating inhibition at early stages of viral entry and propagation. The sequence programmability, chemical robustness, and mutation-insensitive antiviral activity distinguish 2DNMs from traditional antivirals and positions them as a versatile materials platform for antiviral coatings, protective barriers, and prophylactic biomedical applications.

Influenza A virus↗
NASA NTRS2003

Abstract communication for coordinated planning

work offers evidence that distributed planning agents can greatly reduce communication costs by reasoning at abstract levels. While it is intuitive that improved search can reduce communication in such cases, there are other decisions about how to communicate plan information that greatly affect communication costs. This paper identifies cases independent of search where communicating at multiple levels of abstraction can exponentially decrease costs and where it can exponentially add costs. We conclude with a process for determining appropriate levels of communication based on characteristics of the domain.

coordination↗
NASA NTRS2004

Facilitating the Specification Capture and Transformation Process in the Development of Multi-Agent Systems

To support the development of flexible and reusable MAS, we have built a framework designated MAS-CF. MAS-CF is a component framework that implements a layered architecture based on contextual composition. Interaction rules, controlled by architecture mechanisms, ensure very low coupling, making possible the sharing of distributed services in a transparent, dynamic and independent way. These properties propitiate large-scale reuse, since organizational abstractions can be reused and propagated to all instances created from a framework. The objective is to reduce complexity and development time of multi-agent systems through the reuse of generic organizational abstractions.

Filho, Aluzio Haendehen↗
DOE OSTI2022

Static and Dynamic Gradient Based Directional Transportation of Neutral Molecules in Swollen Polymer Films

Abstract Materials which selectively transport molecules offer powerful opportunities for concentrating and separating chemical agents. Here, utilizing static and dynamic chemical gradients, transport of molecules within swollen crosslinked polymers is demonstrated. Using an ≈200 μm static hydroxyl to hexyl gradient, the neutral ambipolar nerve agent surrogate diethyl (cyanomethyl)phosphonate (DECP) is directionally transported and concentrated 60‐fold within 4 hours. To accelerate transport kinetics, a dynamic gradient (a “travelling wave”) is utilized. Here, the non‐polar dye pyrene was transported. The dynamic gradient is generated by an ion exchange process triggered by the localized introduction of an aqueous NaCl solution, which converts the gel from hydrophobic to hydrophilic. As the hydrophilic region expands, associated water enters the gel, and pyrene is pushed ahead of the expansion front. The dynamic gradient provides about 10‐fold faster transport kinetics than the static gradient.

Ali, Mohammad A.↗
DOE OSTI2022

Static and Dynamic Gradient Based Directional Transportation of Neutral Molecules in Swollen Polymer Films

Abstract Materials which selectively transport molecules offer powerful opportunities for concentrating and separating chemical agents. Here, utilizing static and dynamic chemical gradients, transport of molecules within swollen crosslinked polymers is demonstrated. Using an ≈200 μm static hydroxyl to hexyl gradient, the neutral ambipolar nerve agent surrogate diethyl (cyanomethyl)phosphonate (DECP) is directionally transported and concentrated 60‐fold within 4 hours. To accelerate transport kinetics, a dynamic gradient (a “travelling wave”) is utilized. Here, the non‐polar dye pyrene was transported. The dynamic gradient is generated by an ion exchange process triggered by the localized introduction of an aqueous NaCl solution, which converts the gel from hydrophobic to hydrophilic. As the hydrophilic region expands, associated water enters the gel, and pyrene is pushed ahead of the expansion front. The dynamic gradient provides about 10‐fold faster transport kinetics than the static gradient.

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

An agentic artificially intelligent X-ray scientist

Executing experimental tasks in both normal research laboratories and large-scale scientific facilities often requires extensive human supervision and remains a key challenge on the path to fully autonomous, artificial intelligence (AI)-driven science. Here we demonstrate a large language model-driven agent that autonomously performs X-ray sample alignment on a synchrotron beamline by planning actions, executing instrumental commands, interpreting observations and iterating towards experimental goals. Based on existing large language models with structured tool-use via the model context protocol, our AI X-ray scientist was guided and tested using an in-house-built virtual experimental setup that mirrors a six-circle diffractometer at an operational synchrotron beamline. The agentic workflow developed in the virtual environment was directly deployed on a real beamline, where it correctly identified reference reflections and determined the orientation matrix, an essential first step in any type of single-crystal scattering experiment. Our AI X-ray scientist responded effectively to unexpected experimental conditions, demonstrating adaptive problem-solving and readiness for addressing practical experimental situations. Our study provides a step towards autonomous operation across diverse experimental environments at large-scale scattering facilities.

Chen, Zhantao (ORCID:0000000319543868)↗