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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Heating and Sampling Efficiency Evaluation for the Nephele Venus Cloud Sampling Mission Concept

Nephele [1] is a descent probe concept with a unique combination of entry (3D-CC+HEEET), sampling (flow-through passive impactors), and optics (laser-induced breakdown spectroscopy, or LIBS, and surface-enhanced Raman spectroscopy, or SERS), technologies with two key innovations (Figure 1). The first is the integration of the aerosol sampling inlet into the aeroshell body, allowing the possibility of sampling during passive descent without separation. The second is the use of the aerosol capture surface as an optical analysis substrate, allowing fast-cadence aerosol analysis via a dual optical spectrometer instead of mass spectrometry. Although this concept shares some features with other efforts such as Cupid’s Arrow [1] (single-body sample capture system), DAVINCI [2] and Venera-D [3] (use of an optical spectrometer), Nephele is unique in its physical integration of the sonde body, aerosol and gas sampler, and analysis instrumentation. This innovation is designed to eliminate the need for a controlled descent to achieve a detailed atmospheric aerosol transect, which offers in situ planetary science in a small spacecraft envelope. Aeroshell designs with inlets for free-falling sondes are well-understood, though not yet assessed for aerosol capture efficiency. A HEEET aeroshell with a specialized nose inlet material comprised of Carbon-Carbon is proposed for this mission concept.

Venus↗
NASA NTRSDate not supplied

Heating and Sampling Efficiency Evaluation for the Nephele Venus Cloud Sampling Mission Concept

Nephele is a descent probe concept with a unique combination of entry (3D-CC+HEEET), sampling (flow-through passive impactors), and optics (laser-induced breakdown spectroscopy, or LIBS, and surface-enhanced Raman spectroscopy, or SERS), technologies with two key innovations. The first is the integration of the aerosol sampling inlet into the aeroshell body, allowing the possibility of sampling during passive descent without separation. The second is the use of the aerosol capture surface as an optical analysis substrate, allowing fast-cadence aerosol analysis via a dual optical spectrometer instead of mass spectrometry. Although this concept shares some features with other efforts such as Cupid’s Arrow (single-body sample capture system), DAVINCI and Venera-D (use of an optical spectrometer), Nephele is unique in its physical integration of the sonde body, aerosol and gas sampler, and analysis instrumentation. This innovation is designed to eliminate the need for a controlled descent to achieve a detailed atmospheric aerosol transect, which offers in situ planetary science in a small spacecraft envelope. Aeroshell designs with inlets for free-falling sondes are well-understood, though not yet assessed for aerosol capture efficiency. A HEEET aeroshell with a specialized nose inlet material comprised of Carbon-Carbon is proposed for this mission concept.

Venus↗
NASA NTRSDate not supplied

Near-Term Policy Considerations for Lunar Missions

Near-Term Policy Considerations for Lunar Missions. Therese Jones1, Gabriel Swiney,1 and Katie McBrayer,2 1NASA HQ, 300 Hidden Figures Way SW, Washington, D.C. 20546, 2NASA Langley Re-search Center, 1 NASA Drive, Hampton, VA, 23666. (Contact: therese.m.jones@nasa.gov) Introduction: More than two dozen lunar missions are planned prior to the Artemis III crewed lunar landing, from Russian, Chinese, Indian, Japanese and U.S. government orbiters and landers to Commercial Lunar Payload Ser-vices missions to commercial crewed flybys. While the Artemis Accords have established an international consortium of countries seeking to mitigate interference between operations on the Moon, a number of unaddressed policy issues remain that may be critical to lunar operations. In this lightning talk, we build upon NASA’s Of-fice of Technology, Policy, and Strategy’s Sep-tember 2022 Report “Lunar Landing and Oper-ations Policy Analysis” [1], to give an overview of policy questions that remain open, including: whether to prioritize certain landing locations or avoid certain scientifically valuable locations, design and coordination of safety zones, notifi-cation of other actors of potential dangers posed by landing, whether to avoid placing equipment in operationally valuable locations, and end-of-life disposal. We will also discuss how these policy implications could apply to planned missions.. References: [1] Swiney, G., and Hernandez, A. Lunar Landing and Operations Policy Analy-sis, NASA Office of Technology, Policy, and Strategy, September 30, 2022 https://www.nasa.gov/sites/default/files/atoms/files/nasa-otps-lunar-landing-and-operations-policy-analysis-final-report_2.pdf

Therese Jones↗
NASA NTRSDate not supplied

Optical Spectroscopy of Venus Aerosol Analogs and Substrate Survivability

Aerosol Rapid Analysis Combined Entry Probe/Sonde Technology (AERACEPT) is a dual descent probe and in-situ sampler of cloud and aerosol particles, used as part of the Nephele mission concept to study Venus cloud layers. Various optical spectroscopic characterization methods, including Raman spectroscopy and Surface Enhanced Raman Spectroscopy (SERS), Laser induced Breakdown Spectroscopy (LIBS), and absorbance and fluorescence spectroscopy are being assessed for viability for compatibility with AERACEPT. Specifically, the detection limits, sensitivity, specificity, and analysis cadence of these techniques for a set of Venus aerosol analogs and their mixtures are tested. We report on preliminary optical spectroscopy results of the Venus aerosol analogs, as well as optical substrate survivability in heated and acidic conditions, substrate physical robustness, and analyte wettability on substrates.

Venus↗
NASA NTRSDate not supplied

AERACEPT (Aerosol Rapid Analysis Combined Entry Probe/sonde Technology: Enabling In Situ Aerosol Science for Small Spacecraft Missions

AERACEPT is an early-stage technology combining an entry vehicle and descent probe in a single aeroshell instrumented for aerosol particle sampling.This approach combines previous technology demonstrations of sampling through an aeroshell body and well-established particle sampling techniques from airborne science with modern advances in thermal protection materials such as 3D woven carbon-carbon and HEEET. It is designed to be compatible with robust, fast cadence, low power, small footprint analysis instruments such as LIBS, SERS, and UV fluorescence. It is particularly well suited to a Venus mission, as the particles of interest will be in the subsonic regime of a passive descent, and is included as part of the Nephele Venus small spacecraft mission concept.

aerosol↗
NASA NTRSDate not supplied

Engineering Design Study of Laser Power Beaming for Applications on the Moon

Using a laser to send power to a photovoltaic receiver has been proposed to transmit electrical power on the moon, particularly for applications such as powering a rover in near-polar permanent-ly-shadowed regions (PSR) where solar power is not available, however detailed engineering design studies of the spacecraft for such applications has not previously been undertaken. In this work, we did an engineering design study of two applications of laser power beaming for near-term lunar ap-plications. In the first application studied, an application was studied to provide power during the lunar night for a global network of small landers spread across the lunar surface, at latitudes ranging from equatorial to near polar landing sites. We analyze a proposal to power such small landers from orbit, using a laser to beam power from an orbital power station to photovoltaic arrays on the landers that are tuned to the laser wavelength. A commercially-available high-power 1.07-µ diode-pumped fiber laser was chosen as the source. To minimize beam spread of the a spot at the required distance, a 1.5 meter optical element was provided, using a design based on the Kepler telescope. To provide power to landers at any location, three orbital stations (“beamcraft) are required, each carrying a 3-kW laser. (If the surface science platforms requiring power are only in polar locations, or converse-ly, only in near equatorial locations, only one orbital platform is needed.) The approach is seen to be feasible, and a systems analysis was completed, the concept of operations for the system out-lined and a design for the beamcraft put together. The second design study looked at surface-to-surface power beaming using the VSAT as the la-ser platform, for an application to provide power to the interior of a permanently shadowed lunar crater from a surface platform. To maximize the distance of beaming, taking into account possible surface irregularities and the short distance to the horizon of the moon, it is desirable to emplace the laser at an elevation above the surface. The Vertical Solar Array Technology (VSAT) is a NASA program developing a solar array mounted vertically on a 10-m tall mast, designed for emplacement on a Commercial Lunar Payload Services (CLPS) lander to provide 10-kW (BOL) power near the south polar region of the moon, with a target readiness date of 2028. We used this design as the starting platform and the power source for a laser power beaming station. By mounting the laser beam director at the top of the solar array mast, a viewing distance to power receivers up to 10 km is possible. Requirements for the system were to be able to provide 300 W of continuous usable power to users including CLPS landers, VIPER class rovers, or the proposed Lunar Terrain Vehicle. The specified requirement was to be able to transmit power to a distance of up to 10 km, over a design lifetime of 5 years, and fitting within a total system landed mass under 625 kg. Again, a 1.07-µ fiber laser is mounted on the deck of the lander, with laser output sent to the laser beam director by a fiber-optic cable. A 7 square meter deployable radiator keeps the laser within operating temperature limits. The beam director is based on the design of a prototype unit developed by the University of California Santa Barbara. The system beams power for 57% of the time, with 44% of the time idle (accounting for the time when the VSAT array is itself in shadow). 1595 Watts of optical power are output in the beam. Accounting for receiver efficiency and beam losses, this results in an output onto the 1.5-meter receiving photovoltaic array of 542 watts. Of this, 300 watts is directly available to the user, while 242 watts is directed to the batteries for use while the beam is not available.

laser power↗
DOE OSTI2024

High efficiency active environmental sampling of chemical traces

A method of sample collection includes collecting an analyte from a sampling surface using a rapidly curable liquid gel comprising one or more metal particles; co-aggregating the one or more metal particles from the rapidly curable liquid gel and the analyte from the sampling surface; and rapidly curing the rapidly curable liquid gel. The composition and sample preparation conditions may facilitate improved collection efficiency of analytes during environmental and forensic evidence sampling. In addition, the composition and sample preparation conditions may facilitate enhanced detection and identification of the analyte using e.g., Surface Enhanced Raman Spectrometry (SERS).

Junghans, Ann↗
DOE OSTI2022

Structure- and Interaction-Based Design of Anti-SARS-CoV-2 Aptamers

Aptamer selection against novel infections is a complicated and time-consuming approach. Synergy can be achieved by using computational methods together with experimental procedures. In this study, we aim to develop a reliable methodology for a rational aptamer in silico et vitro design. The new approach combines multiple steps: (1) Molecular design, based on screening in a DNA aptamer library and directed mutagenesis to fit the protein tertiary structure; (2) 3D molecular modeling of the target; (3) Molecular docking of an aptamer with the protein; (4) Molecular dynamics (MD) simulations of the complexes; (5) Quantum-mechanical (QM) evaluation of the interactions between aptamer and target with further analysis; (6) Experimental verification at each cycle for structure and binding affinity by using small-angle X-ray scattering, cytometry, and fluorescence polarization. By using a new iterative design procedure, structure- and interaction-based drug design (SIBDD), a highly specific aptamer to the receptor-binding domain of the SARS-CoV-2 spike protein, was developed and validated. The SIBDD approach enhances speed of the high-affinity aptamers development from scratch, using a target protein structure. The method could be used to improve existing aptamers for stronger binding. This approach brings to an advanced level the development of novel affinity probes, functional nucleic acids. It offers a blueprint for the straightforward design of targeting molecules for new pathogen agents and emerging variants.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Multi-Functional Applications of H-Glass Embedded with Stable Plasmonic Gold Nanoislands

Metal nanoparticles (MNPs) are synthesized using various techniques on diverse substrates that significantly impact their properties. However, among the substrate materials investigated, the major challenge is the stability of MNPs due to their poor adhesion to the substrate. Herein, it is demonstrated how a newly developed H-glass can concurrently stabilize plasmonic gold nanoislands (GNIs) and offer multifunctional applications. The GNIs on the H-glass are synthesized using a simple yet, robust thermal dewetting process. The H-glass embedded with GNIs demonstrates versatility in its applications, such as i) acting as a room temperature chemiresistive gas sensor (70% response for NO 2 gas); ii) serving as substrates for surface-enhanced Raman spectroscopy for the identifications of Nile blue (dye) and picric acid (explosive) analytes down to nanomolar concentrations with enhancement factors of 4.8 × 10 6 and 6.1 × 10 5 , respectively; and iii) functioning as a nonlinear optical saturable absorber with a saturation intensity of 18.36 × 10 15 W m -2 at 600 nm, and the performance characteristics are on par with those of materials reported in the existing literature. In conclusion, this work establishes a facile strategy to develop advanced materials by depositing metal nanoislands on glass for various functional applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

In-operando surface-sensitive probing of electrochemical reactions on nanoparticle electrocatalysts: Spectroscopic characterization of reaction intermediates and elementary steps of oxygen reduction reaction on Pt

In this paper we present an in-operando spectroscopic study of the reaction intermediates involved in ORR on electrified Pt nanoparticle electrocatalysts. To accomplish this, we have synthesized Ag-Pt core–shell nanoparticles, that contain a thin shell of Pt (~1 nm) uniformly deposited on a larger Ag core (~60 nm). We show that these nanostructures are ideal platforms for in-operando Plasmon Enhanced Raman Spectroscopy (PERS) of ORR on Pt. We combined these PERS studies with DFT calculations to assign the measured vibrational spectra to relevant surface intermediates as a function of electrocatalyst potential. Overall, these vibrational assignments were further verified and validated by performing PERS measurements using de-oxygenated and heavy oxygen (O 2 -18) saturated electrolyte. These studies allowed us to identity the presence of critical reaction intermediates (OH, O 2 , OOH, and H 2 O) as the function of operating voltage on the Pt surface and derive voltage-dependent elementary step mechanisms of the reaction.

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

El Agente: An autonomous agent for quantum chemistry

Computational chemistry tools are widely used to study the behavior of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El Agente Q, an LLM-based multi-agent system that dynamically generates and executes quantum chemistry workflows from natural language user prompts. The system is built on a novel cognitive architecture featuring a hierarchical memory framework that enables flexible task decomposition, adaptive tool selection, post-analysis, and autonomous file handling and submission. El Agente Q is benchmarked on six university-level course exercises and two case studies, demonstrating robust problem-solving performance (averaging >87% task success) and adaptive error handling through in situ debugging. It also supports longer-term, multi-step task execution for more complex workflows, while maintaining transparency through detailed action trace logs. Together, these capabilities lay the foundation for increasingly autonomous and accessible quantum chemistry.

agentic systems↗
DOE OSTI2021

Data-Driven Strategies for Accelerated Materials Design

The ongoing revolution of the natural sciences by the advent of machine learning and artificial intelligence sparked significant interest in the material science community in recent years. The intrinsically high dimensionality of the space of realizable materials makes traditional approaches ineffective for large-scale explorations. Modern data science and machine learning tools developed for increasingly complicated problems are an attractive alternative. An imminent climate catastrophe calls for a clean energy transformation by overhauling current technologies within only several years of possible action available. Tackling this crisis requires the development of new materials at an unprecedented pace and scale. For example, organic photovoltaics have the potential to replace existing silicon-based materials to a large extent and open up new fields of application. In recent years, organic light-emitting diodes have emerged as state-of-the-art technology for digital screens and portable devices and are enabling new applications with flexible displays. Reticular frameworks allow the atom-precise synthesis of nanomaterials and promise to revolutionize the field by the potential to realize multifunctional nanoparticles with applications from gas storage, gas separation, and electrochemical energy storage to nanomedicine. In the recent decade, significant advances in all these fields have been facilitated by the comprehensive application of simulation and machine learning for property prediction, property optimization, and chemical space exploration enabled by considerable advances in computing power and algorithmic efficiency. In this Account, we review the most recent contributions of our group in this thriving field of machine learning for material science. We start with a summary of the most important material classes our group has been involved in, focusing on small molecules as organic electronic materials and crystalline materials. Specifically, we highlight the data-driven approaches we employed to speed up discovery and derive material design strategies. Subsequently, our focus lies on the data-driven methodologies our group has developed and employed, elaborating on high-throughput virtual screening, inverse molecular design, Bayesian optimization, and supervised learning. We discuss the general ideas, their working principles, and their use cases with examples of successful implementations in data-driven material discovery and design efforts. Furthermore, we elaborate on potential pitfalls and remaining challenges of these methods. Finally, we provide a brief outlook for the field as we foresee increasing adaptation and implementation of large scale data-driven approaches in material discovery and design campaigns.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bulky Phosphine Ligands Promote Palladium-Catalyzed Protodeboronation

The Suzuki-Miyaura cross-coupling reaction is plagued by protodeboronation, an undesirable side reaction with water that consumes the boronic acid derivatives required for the cross-coupling reaction. Meticulous mechanistic studies have previously established protodeboronation to be highly sensitive to the nature of the boronic reagent and reaction conditions. Particularly, the presence of bases, which are essential for the Suzuki-Miyaura coupling, is known to catalyze protodeboronation. However, protodeboronation catalyzed by palladium-phosphine complexes, the benchmark catalyst system for Suzuki-Miyaura cross-coupling, has been understudied compared to its base-catalyzed counterpart. Here, we demonstrate, using automated high-throughput experimentation, comprehensive computational mechanistic analyses and kinetic modeling, that protodeboronation is accelerated by palladium(II) complexes bound to bulky phosphine ligands. While sterically hindered ligands are typically used to facilitate difficult cross-couplings, these ligands can instead paradoxically impede cross-coupling product formation, requiring careful and judicious consideration when choosing ligands for Suzuki-Miyaura cross-couplings.

Ser, Cher Tian [University of Toronto, ON (Canada)↗
DOE OSTI2023

Structural basis underlying the synergism of NADase and SLO during group A Streptococcus infection

Group A Streptococcus (GAS) is a strict human pathogen possessing a unique pathogenic trait that utilizes the cooperative activity of NAD + -glycohydrolase (NADase) and Streptolysin O (SLO) to enhance its virulence. How NADase interacts with SLO to synergistically promote GAS cytotoxicity and intracellular survival is a long-standing question. Here, the structure and dynamic nature of the NADase/SLO complex are elucidated by X-ray crystallography and small-angle scattering, illustrating atomic details of the complex interface and functionally relevant conformations. Structure-guided studies reveal a salt-bridge interaction between NADase and SLO is important to cytotoxicity and resistance to phagocytic killing during GAS infection. Furthermore, the biological significance of the NADase/SLO complex in GAS virulence is demonstrated in a murine infection model. Overall, this work delivers the structure-functional relationship of the NADase/SLO complex and pinpoints the key interacting residues that are central to the coordinated actions of NADase and SLO in the pathogenesis of GAS infection.

59 BASIC BIOLOGICAL SCIENCES↗