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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Managed aquifer recharge as a strategy to redistribute excess surface flow to baseflow in snowmelt hydrologic regimes

Water management in snowmelt hydrologic regimes, characterized by large annual fluctuations in stream flow driven by seasonal snow melt, faces the challenge of highly variable supply that often does not align with timing of demand. Climate change may exacerbate management challenges by significantly reducing snowpack or shifting snow melt earlier. Here, managed aquifer recharge (MAR) is evaluated as a potential strategy to reallocate excess early-season stream flow to time periods when less surface water is available. This strategy differs from traditional MAR, where the goal is to minimize loss to surface water. We assess how to site MAR operations such that groundwater recharge flows back to the surface water system in a lagged manor to benefit water management objectives, which we term “enhanced baseflow.” We use a regional groundwater model for the Treasure Valley aquifer located in southwestern Idaho, United States to demonstrate a generalizable approach using regional groundwater models as tools to identify favorable baseflow enhancement locations. Hypothetical MAR is simulated at 197 candidate locations, which are then evaluated for how effectively they meet potential management objectives. In addition to demonstrating the modeling and evaluation approach, we discuss lessons learned from applying a pre-existing regional groundwater model to MAR for enhanced baseflow and also describe important considerations, such as the physical and institutional availability of surface flows and specific management objectives, when assessing regional and site-specific suitability of MAR for enhanced baseflow as a potential management strategy.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

How to create an artificial magnetosphere for Mars

If humanity is ever to consider substantial, long-term colonization of Mars, the resources needed are going to be extensive. For a long-term human presence on Mars to be established, serious thought would need to be given to terraforming the planet. One major requirement for such terraforming is having the protection of a planetary magnetic field - which Mars currently does not have. Here, the Earth's magnetosphere helps protect the planet from the potential sterilizing effects of cosmic rays and also helps retain the atmosphere, which would otherwise by stripped by large solar storms as they pass over the planet. Mars does have small patches of remnant surface magnetic field, but these are localized in the southern hemisphere and are not of sufficient size or magnitude to protect the planet or a colony.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

A Spectroscopic Study of Mars-analog Materials with Amorphous Sulfate and Chloride Phases: Implications for Detecting Amorphous Materials on the Martian Surface

The Chemistry and Mineralogy X-ray diffraction (XRD) instrument aboard the Curiosity rover consistently identifies amorphous material at Gale Crater, which is compositionally variable, but often includes elevated sulfur and iron, suggesting that amorphous ferric sulfate (AFS) may be present. Understanding how desiccating ferric sulfate brines affect the spectra of Martian material analogs is necessary for interpreting complex/realistic reaction assemblages. Visible and near-infrared reflectance (VNIR), mid-infrared attenuated total reflectance (MIR, FTIR-ATR), and Raman spectra, along with XRD data are presented for basaltic glass, hematite, gypsum, nontronite, and magnesite, each at three grain sizes (<25, 25–63, and 63–180 μm), mixed with ferric sulfate (+/–NaCl), deliquesced, then rapidly desiccated in 11% relative humidity or via vacuum. All desiccated products are partially or completely XRD amorphous; crystalline phases include starting materials and trace precipitates, leaving the bulk of the ferric sulfate in the amorphous fraction. Due to considerable spectral masking, AFS detectability is highly dependent on spectroscopic technique and minerals present. This has strong implications for remote and in situ observations of Martian samples that include an amorphous component. AFS is only identifiable in VNIR spectra for magnesite, nontronite, and gypsum samples; hematite and basaltic glass samples appear similar to pure materials. Sulfate features dominate Raman spectra for nontronite and basaltic glass samples; the analog material dominates Raman spectra of hematite and gypsum samples. MIR data are least affected by masking, but basaltic glass is almost undetectable in MIR spectra of those mixtures. NaCl produces similar FTIR-ATR and Raman features, regardless of analog material.

58 GEOSCIENCES↗
DOE OSTI2026

A machine learning pipeline for identifying infiltration managed aquifer recharge locations from satellite imagery in the San Joaquin Valley, California

This study focuses on an agricultural region in California’s Central Valley, USA, where Managed Aquifer Recharge (MAR) is widely implemented to mitigate groundwater depletion under increasing water demand and climate variability. A deep learning and machine learning framework was developed to identify infiltration-MAR locations using satellite imagery and environmental data. The framework integrates surface water detection from Sentinel-2 imagery, geospatial delineation of water bodies, spatiotemporal tracking of water body dynamics, and supervised classification using meteorological, environmental, and topographic variables. The framework was applied to a 2379 km² study area southwest of Fresno, where 765 water bodies were detected, including 139 identified MAR sites based on publicly available datasets and expert knowledge. The classification model achieved an accuracy of 0.94 and an F1 score of 0.85. Feature importance analysis indicates that cropland, normalized difference vegetation index (NDVI), and evaporation are among the most influential predictors for infiltration-MAR. Notably, the framework suggests that engineered water management in infiltration-MAR systems can disrupt or even reverse the expected positive correlation between surface water extent and precipitation. These findings provide physically interpretable insights into the characteristics of existing infiltration-MAR facilities and demonstrate the potential of the proposed framework as a reproducible, interpretable, and potentially transferable tool for data-driven infiltration-MAR identification and inventory development under growing climatic and hydrological uncertainty.

Classification↗
DOE OSTI2024

Dynamic Activation of Single-Atom Catalysts by Reaction Intermediates: Conversion of Formic Acid on Rh/Fe 3 O 4 (001)

The stability and activity of supported single-atom catalysts (SACs) represent critical yet opposing factors limiting our ability to explore and exploit their unique properties. Here, this study demonstrates the operation of a switchable catalyst that is activated in the presence of surface intermediates and reverts back to a stable but inactive form when the reaction is completed. We employ atomically defined Rh-Fe 3 O 4 (001) catalysts to demonstrate how structurally stable Rh, bound in surface octahedral Fe sites, gets destabilized to form highly active Rh adatoms and small clusters. Conversion of formic acid, leading initially to surface formate and hydroxyl species, is employed as a model reaction to probe the dynamics of such processes. We find that surface hydroxyl recombination to water through the Mars van Krevelen mechanism reduces Rh coordination, triggering its conversion to active Rh adatoms. Since such lattice oxygen exchange is observed in many acid-base and redox chemistries, the process can be broadly applicable to controlling the activation of the range of SACs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

OrganiCam

Researchers at Los Alamos have developed OrganiCam, a compact, lightweight laser-induced fluorescence imaging camera and a Raman spectrometer for Mars caves, icy-moon and asteroid surface exploration, and terrestrial sterile laboratory use. It was designed to make remote observations in extreme environments to identify organic molecules and the biosignatures of life. OrganiCam is a bold step in a new direction—space missions need an imager that can “see” (observe and positively identify) organic molecules and potential biosignatures and direct the arm to sample the most promising locations. This ability to clearly see and characterize organic materials is exactly what OrganiCam does. We are seeking a commercialization partner to license the technology or participate in a Cooperative Research and Development Agreement (CRADA) to develop the technology into a commercial ready product for terrestrial applications.

42 ENGINEERING↗
DOE OSTI2021

A New Martian Crater Chronology: Implications for Jezero Crater

Crater chronologies are a fundamental tool to assess the relative and absolute ages of planetary surfaces when direct radiometric dating is not available. Martian crater chronologies are derived from lunar crater spatial densities on terrains with known radiometric ages, and thus they critically depend on the Moon-to-Mars extrapolation. This extrapolation requires knowledge of the time evolution of the impact flux, including contributions from various impactor populations, factors that are not trivially connected to the dynamical evolution of the early Solar System. In this paper, we will present a new Martian crater chronology based on current dynamical models, and consider the main sources of uncertainties (e.g., impactor size–frequency distribution; dynamical models with late and early instabilities, etc.). The resulting “envelope” of Martian crater chronologies significantly differs from previous chronologies. The new Martian crater chronology is discussed using two interesting applications: Jezero crater’s dark terrain (relevant to the NASA Mars 2020 mission) and the southern heavily cratered highlands. Our results indicate that Jezero’s dark terrain may have formed ∼3.1 Ga, i.e., up to 0.5 Gyr older than previously thought. In addition, available crater chronologies (including our own) overestimate the number of craters larger than 150 km on the southern highlands, suggesting either that large craters have been efficiently erased over Martian history or that dynamical models need further refinement. Further, our chronology constrains the age of Isidis basin to be 4.05–4.2 Ga and that of the Borealis basin to be 4.35–4.40 Ga; these are predictions that can be tested with future sample and return missions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Developing single-site Pt catalysts for the preferential oxidation of CO: A surface science and first principles-guided approach

Here, we report a comprehensive study combining surface science, Density Functional Theory (DFT) calculations, and catalyst synthesis, characterization, and testing to investigate the preferential oxidation of CO in the presence of H 2 over single-site Pt 1 /Cu x O catalysts. Surface science studies show that while Pt 1 /Cu x O model surfaces enable low-temperature CO oxidation via a Mars-van Krevelen mechanism, there was no evidence for H 2 activation or oxidation. DFT-based calculations explain these results and demonstrate that the H 2 oxidation barrier is high as compared to H 2 desorption from Pt 1 /Cu x O. Inspired by these model catalyst studies, nanoporous Pt 1 /Cu x O catalysts were synthesized and demonstrated to be active and highly selective for the preferential oxidation of CO. This work highlights the potential of combined surface science, theory, and catalyst studies for identifying new catalytic materials, which in this case led to the development of a promising single-site Pt 1 /Cu x O catalyst for the preferential oxidation of CO.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Monte Carlo Simulation with CAD Interface for Calculation of 3D Maps of Residual Dose (CRADA)

Objective: To develop an easy-to-use software application to predict and mitigate radiation effects in research environment, space instruments, nuclear plants and medical facilities and help nonproliferation and national security efforts. Tech-X will develop standalone software libraries and command-line tools for ( 1) translating CAD into tessellated surfaces and tetrahedral meshes in GDML (for Geant4 and MARS 15), ROOT (for MARS 15) and HDF5 (for compact representation and for the visualization) formats, (2) healing CAD geometries to make them suitable for Monte Carlo simulations; (3) creating uniform and variable Cartesian and cylindrical meshes for detailed scoring; and ( 4) efficient Monte Carlo navigation in CAD geometries. JLAB will finish automation of simulations of residual dose in CAD geometries and integrate Tech-X software into Geant4 and MARS15. Finally, Tech-X will develop a Graphical User Interface to set up and heal CAD geometries, create input files, run and visualize simulations for residual dose. This application will run on local desktops, local and remote clusters and supercomputers and will be made available through public clouds, such as Amazon Web Services.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

In Situ Identification of Reaction Intermediates and Mechanistic Understandings of Methane Oxidation over Hematite: A Combined Experimental and Theoretical Study

Effective methane utilization for either clean power generation or value-added chemical production has been a subject of growing attention worldwide for decades, yet challenges persist mostly in relation to methane activation under mild conditions. Here, we report hematite, an earth-abundant material, to be highly effective and thermally stable to catalyze methane combustion at low temperatures (<500 °C) with a low light-off temperature of 230 °C and 100% selectivity to CO 2 . The reported performance is impressive and comparable to those of precious-metal-based catalysts, with a low apparent activation energy of 17.60 kcal·mol –1 . Our theoretical analysis shows that the excellent performance stems from a tetra-iron center with an antiferromagnetically coupled iron dimer on the hematite (110) surface, analogous to that of the methanotroph enzyme methane monooxygenase that activates methane at ambient conditions in nature. Isotopic oxygen tracer experiments support a Mars van Krevelen redox mechanism where CH 4 is activated by reaction with a hematite surface oxygen first, followed by a catalytic cycle through a molecular-dioxygen-assisted pathway. Surface studies with in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and density functional theory (DFT) calculations reveal the evolution of reaction intermediates from a methoxy CH 3 –O–Fe, to a bridging bidentate formate b-HCOO–Fe, to a monodentate formate m-HCOO–Fe, before CO 2 is eventually formed via a combination of thermal hydrogen-atom transfer (HAT) and proton-coupled electron transfer (PCET) processes. Finally, the elucidation of the reaction mechanism and the intermediate evolutionary profile may allow future development of catalytic syntheses of oxygenated products from CH 4 in gas-phase heterogeneous catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

In-situ structure and catalytic mechanism of NiFe and CoFe layered double hydroxides during oxygen evolution

NiFe and CoFe (MFe) layered double hydroxides (LDHs) are among the most active electrocatalysts for the alkaline oxygen evolution reaction (OER). Herein, we combine electrochemical measurements, operando X-ray scattering and absorption spectroscopy, and density functional theory (DFT) calculations to elucidate the catalytically active phase, reaction center and the OER mechanism. We provide the first direct atomic-scale evidence that, under applied anodic potentials, MFe LDHs oxidize from as-prepared α-phases to activated γ-phases. The OER-active γ-phases are characterized by about 8% contraction of the lattice spacing and switching of the intercalated ions. DFT calculations reveal that the OER proceeds via a Mars van Krevelen mechanism. The flexible electronic structure of the surface Fe sites, and their synergy with nearest-neighbor M sites through formation of O-bridged Fe-M reaction centers, stabilize OER intermediates that are unfavorable on pure M-M centers and single Fe sites, fundamentally accounting for the high catalytic activity of MFe LDHs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A magma ocean origin to divergent redox evolutions of rocky planetary bodies and early atmospheres

Magma oceans were once ubiquitous in the early solar system, setting up the initial conditions for different evolutionary paths of planetary bodies. In particular, the redox conditions of magma oceans may have profound influence on the redox state of subsequently formed mantles and the overlying atmospheres. The relevant redox buffering reactions, however, remain poorly constrained. Using first-principles simulations combined with thermodynamic modeling, we show that magma oceans of Earth, Mars, and the Moon are likely characterized with a vertical gradient in oxygen fugacity with deeper magma oceans invoking more oxidizing surface conditions. This redox zonation may be the major cause for the Earth’s upper mantle being more oxidized than Mars’ and the Moon’s. These contrasting redox profiles also suggest that Earth’s early atmosphere was dominated by CO 2 and H 2 O, in contrast to those enriched in H 2 O and H 2 for Mars, and H 2 and CO for the Moon.

58 GEOSCIENCES↗
DOE OSTI2023

Facet-dependent strong metal-support interactions control the C–O bond activation

Reducible metal oxides are selective and effective for C–O bond scission of hydrodeoxygenation reactions via the reverse Mars-van Krevelen mechanism. Creating efficient redox centers while minimizing metal surfaces leads to highly selective catalysts. Single noble metal atoms activate the surface M–O bond, but the catalyst activity is limited due to low loading. Here, we report that the strong metal-support interaction between Ir and CeO 2 is facet sensitive, and certain facets regulate the C–O bond cleavage. At 300°C reduction, Ir is mostly encapsulated on an octahedron by (111) facets but remains exposed by (110) facets. The former is selective, whereas the latter is not. In conclusion, density functional theory indicates that Ir encapsulation is favored on (111) under reaction conditions, and oxygen vacancies more readily form on encapsulated Ir than on pristine ceria.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Constraints on the Gamma-Ray Emission from Small Solar System Bodies with the Fermi Large Area Telescope Data

All known small solar system bodies have diameters between a few meters and a few thousands of kilometers. Based on the collisional evolution of solar system bodies, a larger number of asteroids with diameters down to ~2 m is thought to exist. As all solar system bodies, small bodies can be passive sources of high-energy gamma-rays, produced by the interaction of energetic cosmic rays impinging on their surfaces. Since the majority of known asteroids are in orbits between Mars and Jupiter (in a region known as the Main Belt), we expect them to produce a diffuse emission close to the ecliptic plane. In this work, we have studied the gamma-ray emission coming from the ecliptic using the data collected by the Large Area Telescope (LAT) onboard the Fermi satellite. We have fit the results with simulations of the gamma-ray intensity at the source level (calculated with the software FLUKA) to constrain the small solar system bodies population. Finally, we have proposed a model describing the distribution of asteroid sizes and we have used the LAT data to constrain the gamma-ray emission expected from this model and, in turn, on the model itself.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Interplay of changing irrigation technologies and water reuse: example from the upper Snake River basin, Idaho, USA

Abstract. Careful allotment of water resources for irrigation is critical for ensuring the resiliency of agriculture in semiarid regions, and modernizing irrigation technology to minimize inefficient water losses is an important tool for farmers and agricultural economies. While modernizing irrigation technology can achieve reductions in the nonbeneficial use of water, such as bare soil evaporation and nonconsumptive losses, water returned to the landscape is also reduced, often eliminating flow paths that other users rely on. In basins using a combination of surface and groundwater, replenishing aquifer storage by the managed aquifer recharge (MAR) of seasonally available water can mitigate the aquifer drawdown that results from reduced recharge when irrigation efficiency is improved. We examine the effects of MAR on the system-scale efficiency of modernizing irrigation technology and the resulting changes in the reuse of nonconsumptive losses, using a macroscale hydrologic model applied to the semiarid upper Snake River basin (USRB) of western Wyoming and southern Idaho, USA. Irrigation technologies were represented explicitly in the model, and available data informed baseline parameterizations of the irrigation technology. A suite of parameterizations were simulated that updated the existing technologies to be more efficient, both with and without sufficient MAR to cause a stabilization of the aquifer at the present-day head. As expected, simulated changes in irrigation technology resulted in greater downstream export of pristine water and a higher rate of aquifer drawdown when MAR was not simulated. Under current water use and cropping patterns, we were not able to simulate aquifer stabilization and maintain discharge downstream at any level of irrigation efficiency. We found support for the hypothesis that, as efficiency improves, less MAR is required to maintain a stable aquifer than when return flows are reduced due to increased efficiency. To evaluate the hypothesis, we defined the management benefit as a metric that compared the difference between the change in irrigation's net recharge and the change in MAR required as irrigation technology became more efficient. The metric generally indicated that less MAR was needed than net recharge was lost, but only for the most efficient case did the management benefit exceed the MAR needed at the baseline to stabilize the aquifer. Increasing efficiency of irrigation technology reduced the reuse of the gross irrigation derived from prior nonconsumptive losses, but simulating MAR increased reuse for a given parameterization, leading to higher effective irrigation efficiency. We find that local groundwater storage that users depend on is generally more sensitive to management decisions than downstream flows, and the drawdown of the aquifer without MAR always exceeded any decrease in discharge induced by MAR. Improving resource sufficiency in semiarid systems like the USRB will require an array of solutions that will need to balance benefits to local and downstream users.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Engineering Active Surface Oxygen Sites of Cubic Perovskite Cobalt Oxides toward Catalytic Oxidation Reactions

Unraveling the role of surface oxygen sites in transition metal oxides during catalytic reactions has always been the focus of environmental and energy chemistry research. For this work, active surface oxygen sites of cubic perovskite cobalt oxide were engineered to comprehend their crucial role and catalytic mechanism at the molecular level. By removing those inert Sr/La–O termination layers, active oxygen sites were exposed on the Co terminated surface of Sr 0.6 La 0.4 CoO 3–δ that furnished the dominant catalytic process of CO oxidation via the Mars–van Krevelen (MvK) mechanism. The fabrication of five-coordinate cobalt ions and the enhanced covalency of Co–O bonds not only optimize the surface electronic structure of Co 3d–O 2p, but also supply active surface oxygen sites, which effectively oxidizes CO to CO 2 with a significantly improved oxidation performance and stability as evidenced by soft/hard XAS, XPS, and O 2 -TPD. Furthermore, online isotopic 18 O 2 mass spectrometry, in situ DRIFTS, and theoretical simulation demonstrate that the activity of surface oxygen sites enhances the kinetics of the MvK reaction, while unsaturated coordination sites from five-coordinate cobalt ions primarily contribute to the activated oxygen molecules and the stable catalytic cycle. The results reported here provide a deep insight into the comprehension of the relationships among active oxygen sites, surface electronic structure, and the reaction mechanism of transition metal oxides necessary for catalytic oxidation reactions.

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

Detection of visible-wavelength aurora on Mars

Mars hosts various auroral processes despite the planet’s tenuous atmosphere and lack of a global magnetic field. To date, all aurora observations have been at ultraviolet wavelengths from orbit. We describe the discovery of green visible-wavelength aurora, originating from the atomic oxygen line at 557.7 nanometers, detected with the SuperCam and Mastcam-Z instruments on the Mars 2020 Perseverance rover. Near–real-time simulations of a Mars-directed coronal mass ejection (CME) provided sufficient lead-time to schedule an observation with the rover. The emission was observed 3 days after the CME eruption, suggesting that the aurora was induced by particles accelerated by the moving shock front. To our knowledge, detection of aurora from a planetary surface other than Earth has never been reported, nor has visible aurora been observed at Mars. This detection demonstrates that auroral forecasting at Mars is possible, and that during events with higher particle precipitation, or under less dusty atmospheric conditions, aurorae will be visible to future astronauts.

Science & Technology - Other Topics↗
DOE OSTI2020

Methane Activation on Metal-Doped (111) and (100) Ceria Surfaces with Charge-Compensating Oxygen Vacancies

Reducing the temperature for methane activation is an important objective that would benefit many technological applications. In this work we explore the possibility to achieve this goal using single atom catalysts (SACs) on ceria surfaces. In particular, we focus on Ag SACs, which have recently been suggested to be promising catalysts for both the oxidation of molecular hydrogen and CH 4 activation. The rate limiting step of methane activation on ceria is the breaking of the first C-H bond. Using first principles calculations, we investigate this reaction on CeO 2 (111) and (100) surfaces, which are both frequently exposed on ceria nanoparticles. For undoped ceria, our results show that the dissociation of CH 4 to CH 3 + H has a lower barrier on the (001) surface than on the (111) one. On both surfaces, the presence of Ag enhances the binding of CH 4 to the surface and reduces the activation energy for its dissociation. Interestingly, the formation of methanol via the Mars-van Krevelen mechanism has a slightly lower energy barrier than the dissociation of CH 4 to CH 3 + H on Ag-doped CeO 2 (111), suggesting that methanol is a likely product of methane activation on this surface. Here, a novel aspect of our work relative to previous studies on CH 4 activation over transition metal doped ceria is that we mainly focus on stable surface structures where each Ag dopant substituting a Ce atom forms a complex with a surface oxygen vacancy (VO). Our results show that these Ag-VO complexes play a critical role and accounting for their presence is essential for a proper description of the surface reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗