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DOE OSTI2021

Manipulating Pore Topology and Functionality to Promote Fluorocarbon-Based Adsorption Cooling

With the worldwide demand for refrigeration and cooling expected to triple, it is increasingly important to search for alternative energy resources to drive the refrigeration cycles with reduced electricity consumption. Recently, adsorption cooling has gained increased attention since energy reallocation in such systems is based on gas adsorption/desorption, which can be driven by waste/natural heat sources. Eco-friendly sorption-based cooling relies on the cyclic transfer of refrigerant gas from a high to low energy state by the pseudo-compression effect resulting from adsorption and desorption. The driving force for energy transfer relies on heat rather than electricity. The performance of a sorption chiller is primarily influenced by this cyclic sorption behavior, which is characterized as the working capacity of the porous sorbent. Thus increases in this working capacity directly translate to a more compact and efficient cooling system. How-ever, a lack of highly effective sorbent/refrigerant pairs lowers cooling performance, and therefore has limited applicability. To this end, synthetic metal-organic frameworks (MOFs) and covalent organic polymers (COPs) possess higher porosity and greater tunability leading to more substantial potential benefits for adsorption, compared to traditional sorbent materials. Similarly, hydrofluorocarbon refrigerants have more favorable applicability given ease of operation above atmospheric pressures due to suitable saturated vapor pressures and boiling points. For these reasons, our work focuses on an ongoing strategy to promote sorption cooling via improvements in the sorbent/refrigerant pair. Specifically, we target the interaction of hydrofluorocarbon refrigerants with MOF/COP materials at a molecular level by interpreting the host-guest chemistry and the role of framework pore topology. These molecular level differences translate to cooling performance, which is described herein. These strategies include engineering framework porosity (i.e., pore size, pore volume) by using elongated organic linkers and stereochemistry control during synthesis; manipulating the sorb-ate/sorbent interaction by introducing functional moieties or unsaturated metal centers to enhance working capacities in narrow pressure ranges; varying pore topology/morphology to impact adsorption isotherm behavior; and leveraging defective sites within the frameworks to further enhance adsorption capability. Here this atomic level understanding of sorb-ate-sorbent interactions is conducted using various in situ experimental techniques such as synchrotron-based X-ray diffraction, X-ray absorption spectroscopy, in situ Fourier transform infrared spectroscopy, and direct sorption energies determinization with calorimetry. Moreover, the experimentally studied interactions and the corresponding adsorption mechanism are corroborated by computational studies using density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulations. Using this approach, we envision the capability to engineer designed frameworks with precise molecular control to target refrigerant molecules and thereby enhance the performance of desired working pairs for sorption-based cooling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Opposing Effects of Impurity Ion Sr 2+ on the Heterogeneous Nucleation and Growth of Barite (BaSO 4 )

Nucleation of barite (BaSO 4 ) has broad implications in geological, environmental, and materials sciences. While impurity metals are common, our understanding of how they impact nucleation remains dim. In this work, we used classical optical microscopy compared to fast X-ray nanotomography (XnT) to investigate heterogeneous nucleation of barite on silica in situ with Sr 2+ as an impurity ion. The observed barite nucleation rates were consistent with classical nucleation theory (CNT), where barite crystals displayed a nonuniform size distribution, exhibiting distinct morphologies and incubation periods in Sr-free solutions. While undetectable with optical microscopy, nanotomography revealed that addition of Sr2+ enhances nucleation rates driven by the pre-factor in CNT, likely because both adsorbed Ba 2+ and Sr 2+ act as precursor sites on which nucleation occurs. Sr 2+ simultaneously inhibits growth, however, leading to a homogeneous distribution of smaller crystals. This finding will enable an improved predictive understanding of nucleation in natural and synthetic environments.

36 MATERIALS SCIENCE↗

DOE OSTI2020

An Observational Comparison of Level of Neutral Buoyancy and Level of Maximum Detrainment in Tropical Deep Convective Clouds

Tropical deep convective clouds are important drivers of large-scale atmospheric circulation representing the main vertical transport pathway through the depth of the troposphere for heat, momentum, water, and chemical species. The strength and depth of this transport are impacted by the convective updraft size and intensity that are driven by buoyancy, dynamical forcing, and mixing of environmental air, i.e., entrainment. In this paper, we identify tropical deep convective systems with well-defined forward anvils using Atmospheric Radiation Measurement (ARM) ground-based profiling radars, at three ARM fixed-sites in the Tropical Western Pacific (TWP; i.e., Manus, Nauru, Darwin) and three ARM Mobile Facility deployments in Niamey, Niger; Gan Island, Maldives; and Manacapuru, Brazil. We use the difference between the level of neutral buoyancy (LNB) and the level of maximum detrainment (LMD) as a proxy for the effective bulk convective entrainment (εproxy). The LNB, the theoretical height that a parcel raised above the level of free convection would reach with no mixing, is calculated based on pre-convection radiosonde measurements using parcel theory. The LMD is the height of the maximum reflectivity observed in forward anvil clouds by profiling radars. Deep convective systems over the TWP show higher LNBs that extend to 16.3 km on average and larger εproxy (median LNB minus LMD up to 6.5 km) compared to their continental counterparts in the Amazon and West Africa. Oceanic conditions show larger convective available potential energy (CAPE) coupled with higher moisture at low levels which favors larger εproxy. In contrast, continental cases initiate and develop under high convective inhibition, steeper environmental lapse rate, and high wind shear conditions, which show smaller offset between LNB and LMD. Deep convective cases that promote significant cold pools at the surface experience less εproxy. Using a Random Forest regression algorithm, CAPE is associated with the highest feature importance score for predicting convective εproxy, followed by low-level relative humidity. For continental cases, the low-level wind shear also indicates higher importance.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Carbon flux estimates are sensitive to data source: a comparison of field and lab temperature sensitivity data

Abstract A large literature exists on mechanisms driving soil production of the greenhouse gases CO 2 and CH 4 . Although it is common knowledge that measurements obtained through field studies vs. laboratory incubations can diverge because of the vastly different conditions of these environments, few studies have systematically examined these patterns. These data are used to parameterize and benchmark ecosystem- to global-scale models, which are then susceptible to the biases of the source data. Here, we examine how greenhouse gas measurements may be influenced by whether the measurement/incubation was conducted in the field vs. laboratory, focusing on CO 2 and CH 4 measurements. We use Q 10 of greenhouse gas flux (temperature sensitivity) for our analyses because this metric is commonly used in biological and Earth system sciences and is an important parameter in many modeling frameworks. We predicted that laboratory measurements would be less variable, but also less representative of true field conditions. However, there was greater variability in the Q 10 values calculated from lab-based measurements of CO 2 fluxes, because lab experiments explore extremes rarely seen in situ , and reflect the physical and chemical disturbances occurring during sampling, transport, and incubation. Overall, respiration Q 10 values were significantly greater in laboratory incubations (mean = 4.19) than field measurements (mean = 3.05), with strong influences of incubation temperature and climate region/biome. However, this was in part because field measurements typically represent total respiration (Rs), whereas lab incubations typically represent heterotrophic respiration (Rh), making direct comparisons difficult to interpret. Focusing only on Rh-derived Q 10 , these values showed almost identical distributions across laboratory ( n = 1110) and field ( n = 581) experiments, providing strong support for using the former as an experimental proxy for the latter, although we caution that geographic biases in the extant data make this conclusion tentative. Due to a smaller sample size of CH 4 Q 10 data, we were unable to perform a comparable robust analysis, but we expect similar interactions with soil temperature, moisture, and environmental/climatic variables. Our results here suggest the need for more concerted efforts to document and standardize these data, including sample and site metadata.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Scoping Review of Global Offshore Geologic Carbon Storage Activities

This technical report documents an inventory of offshore geologic carbon storage (GCS) sites globally, with a focus on existing, operating international sites and those characterized in the United States, indicating the type and variety of GCS efforts. Regional overviews provide a high level understanding of basin-scale geology and history of GCS globally. Key aspects documented in this review include geological formation types, depth, play style, project size, timeline, existing infrastructure, environmental challenges, and potential risks. This review also includes a summary of the regulatory frameworks globally, as well as environmental, social, and commercial considerations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

High-Throughput Directed Evolution of Marine Microalgae and Phototrophic Consortia for Improved Biomass Yields (Final Report)

Primary project achievements include using selective pressures (O 2 , light, temperature) and developing culturing regimes for the diatom Nitzschia inconspicua str. hildebrandi to attain enrichments with an ~90% increase in areal biomass productivity relative to the parental strain under pond-mimicking conditions with high O 2 stress in laboratory bioreactors. The resulting strain (GAI-337) was tested further for dilution time, culture density, CO 2 supplementation, pH, temperature, and dissolved O 2 concentration under outdoor pond-mimicking conditions to improve areal productivities. These experiments yielded an optimum harvest and dilution time just after sunset, ~0.45 g AFDW L -1 initial culture density for maximal productivities, no requirement for CO 2 supplementation or pH control, maximal performance under a diel temperature curve going from 24 °C at night to 36 °C during the day, and benefits from some O 2 removal from the culture by bubbling with air. Using pond-mimicking laboratory bioreactors, N. inconspicua GAI-337 achieved ~42 g AFDW m -2 d -1 . Nutrient limitation experiments resulted in a biomass composition that equated to ~160 Gallons of Gasoline Equivalent energy per ton AFDW, highlighting the potential of GAI-337 as a promising renewable fuel feedstock strain. Genome resequencing has revealed genome alterations potentially contributing to the improved growth of GAI-337 in the laboratory. Based on the comparative analyses of the GAI-337 and GAI-229 (reference) strains, we identified 144 single nucleotide substitutions that resulted in amino acid change, 7 single nucleotide substitutions that resulted in protein truncation; 5 deletions; and 1 frameshift mutation. From the mutations that potentially affect expression of functionally annotated genes, particular interest was noted for an interferon-induced 6-16 family protein that may be involved in the host immune response against microbe invasion; the chaperone protein DnaK, which may function to protect the folding of proteins within the cell; and SPRY domain protein that is found in many eukaryotic proteins important in cell signaling pathways. Transcriptome analysis revealed over 1000 genes with increased transcript levels. Many of these and many of the genes with mutations are not yet functionally annotated and an increased bioinformatics effort is necessary to more completely analyze the Nitzschia inconspicua genome. Adaptive laboratory evolution (ALE) was performed for over 300 days using consecutive 0.5°C temperature increases in a constant temperature incubator to attain greater thermal tolerance in Nitzschia inconspicua. The adapted strain was able to grow at a constant temperature of 37.5°C; whereas this constant temperature was lethal to the parental control, which had an upper temperature boundary of 35.5°C prior to adaptive evolution. Several high-temperature clonal isolates were obtained from the evolved population following ALE, and increased temperature tolerance was observed in clonal adapted cultures. The final temperature adaptation was maintained through cryopreservation and was observed in multiple clonal isolates, including multiple clonal isolates with significantly increased cell size, indicating the potential occurrence of a sexual cycle during the clonal isolation process. A survey of Nannochloropsis strains was conducted for tolerances to high pH and high bicarbonate media. Nannochloropsis granulata showed promising growth in diel bioreactors and was successfully grown at the GAI Kauai farm site in long-term growth campaigns. Co-culturing using Nitzschia inconspicua, Nannochloropsis and a cyanobacterium were assembled in the laboratory to determine if productivity synergies could be attained. Although all strains grew well in the laboratory high-bicarbonate media individually, the cyanobacterium quickly outgrew the other strains in the laboratory consortium pushing the co-culture away from a diverse (and potentially synergistic assemblage) phototroph culture towards a monoculture dominated by the cyanobacterium. Several outdoor growth campaigns were conducted, with productivities ranging between 10-20 g/m 2 /d of biomass. The best performing strain in the laboratory (GAI-337) did not outperform reference strains at the Kauai farm under the conditions used. Addition growth campaigns are necessary under conditions that result in higher biomass (>20 g/m 2 /d) and that attain higher O 2 levels are likely necessary. Initial data indicate that the thermally adapted strain did slightly better than the control strain at higher temperatures; however, additional campaigns are necessary to establish statistical significance. In summary, Nitzschia inconspicua is able to attain exemplary biomass and lipid yields in the laboratory bioreactors. Strain evolution to both O 2 and temperature resulted in targeted strain improvements. Additional outdoor campaigns are necessary to determine if laboratory improvements translate to the field.

09 BIOMASS FUELS↗

NASA NTRS1984

Pre-existing seed particles and the onset of condensation in cryogenic wind tunnels

The condensation research at NASA Langley Research Center has used a variety of experimental approaches to gather information on seed particles that can act as sites for condensation growth. Total pressure measurements have suggested that condensation growth is caused by impurities in the flow and not by unevaporated liquid nitrogen (LN2) droplets resulting from the LN2 injected to cool the 0.3-Meter Transonic Cryogenic Tunnel. A separate test with an optical droplet sizing probe, which was designed to detect droplets in the 2- to 300-micron range, confirmed the conclusions from the total pressure measurements and also discovered what appears to be solidified oil droplets having diameters of about 3 microns. These oil droplets appear to be the dominant source of seed particles above 2 microns. However, computer simulations of static pressure test data suggest that the measured condensation effects are the result of more numerous, smaller seeds with number densities on the order of 10 to the 12th per kilogram of the gas and diameters on the order of 0.5 microns.

Hall, R. M.↗

NASA NTRS1990

The spiral-compact galaxy pair AM 2208-251: Computer simulations versus observations

The system AM2208-251 is a roughly edge-on spiral extending east-west with a smaller round compact E system about 60 arcsec east of the spiral nucleus along the major axis of the spiral. Bertola, Huchtmeier, and Zeilinger (1990) have presented optical spectroscopic as well as single dish 21 cm observations of this system. Their spectroscopic data show, via emission lines lambda lambda 3727-29A, a rising rotation curve near the nucleus. These spectroscopic observations may indicate a tidal interaction in the system. In order to learn more about such pairs, the authors simulated the interaction using the computer model developed by Miller (1976 a,b, 1978) and modified by the authors (Byrd 1986, 1987, 1988). To do the simulation they need an idea of the mutual orbits of the two galaxies. Their computer model is a two-dimensional polar N-body program. It consists of a self-gravitating disk of particles, within an inert axially symmetric stabilizing halo potential. The particles are distributed in a 24(radial) by 36(azimuthal) polar grid. Self consistent calculations can be done only within the grid area. The disk is modeled with a finite Mestel disk, where all the particles initially move in circular orbits with constant tangential velocities (Mestel 1963), resulting in a flat rotation curve. The gas particles in the spiral's disk, which make up 30 percent of its mass, collide in the following manner. The number of particles in each bin of the polar grid is counted every time step. If it is greater than a given critical density, all the particles in the bin collide, obtaining in the result the same velocities, equal to the average for the bin. This process produces clumps of gas particles-the star formation sites. The authors suppress the collision in the inner part of the disk (within the circle r = 6) to represent the hole seen in the gas in the nuclear bulge of spirals. They thus avoid spurious effects due to collisions in that region. They also varied the size of the collisional bins, which did not affect their conclusions.

Klaric, Mario↗

NASA NTRS1999

Investigation of Nucleate Boiling Mechanisms Under Microgravity Conditions

The present work is aimed at the experimental studies and numerical modeling of the bubble growth mechanisms of a single bubble attached to a heating surface and of a bubble sliding along an inclined heated plate. Single artificial cavity of 10 microns in diameter was made on the polished Silicon wafer which was electrically heated at the back side in order to control the surface nucleation superheat. Experiments with a sliding bubble were conducted at different inclination angles of the downward facing heated surface for the purpose of studying the effect of magnitude of components of gravity acting parallel to and normal to the heat transfer surface. Information on the bubble shape and size, the bubble induced liquid velocities as well as the surface temperature were obtained using the high speed imaging and hydrogen bubble techniques. Analytical/numerical models were developed to describe the heat transfer through the micro-macro layer underneath and around a bubble formed at a nucleation site. In the micro layer model the capillary and disjoining pressures were included. Evolution of the bubble-liquid interface along with induced liquid motion was modeled. As a follow-up to the studies at normal gravity, experiments are being conducted in the KC-135 aircraft to understand the bubble growth/detachment under low gravity conditions. Experiments have been defined to be performed under long duration of microgravity conditions in the space shuttle. The experiment in the space shuttle will provide bubble growth and detachment data at microgravity and will lead to validation of the nucleate boiling heat transfer model developed from the preceding studies conducted at normal and low gravity (KC-135) conditions.

Dhir, V. K.↗

NASA NTRS2006

CFDP Performance over Weather-Dependent Ka-Band Channel

This study presents an analysis of the delay performance of the CCSDS File Delivery Protocol (CFDP) over weather-dependent Ka-band channel. The Ka-band channel condition is determined by the strength of the atmospheric noise temperature, which is weather dependent. Noise temperature data collected from the Deep Space Network (DSN) Madrid site is used to characterize the correlations between good and bad channel states in a two-state Markov model. Specifically, the probability distribution of file delivery latency using the CFDP deferred Negative Acknowledgement (NAK) mode is derived and quantified. Deep space communication scenarios with different file sizes and bit error rates (BERs) are studied and compared. Furthermore, we also examine the sensitivity of our analysis with respect to different data sampling methods. Our analysis shows that while the weather-dependent channel only results in fairly small increases in the average number of CFDP retransmissions required, the maximum number of transmissions required to complete 99 percentile, on the other hand, is significantly larger for the weather-dependent channel due to the significant correlation of poor weather states.

weather↗

NASA NTRS2010

Secondary Impacts on Structures on the Lunar Surface

The Altair Lunar Lander is being designed for the planned return to the Moon by 2020. Since it is hoped that lander components will be re-used by later missions, studies are underway to examine the exposure threat to the lander sitting on the Lunar surface for extended periods. These threats involve both direct strikes of meteoroids on the vehicle as well as strikes from Lunar regolith and rock thrown by nearby meteorite strikes. Currently, the lander design is comprised of up to 10 different types of pressure vessels. These vessels included the manned habitation module, fuel, cryogenic fuel and gas storage containers, and instrument bays. These pressure vessels have various wall designs, including various aluminum alloys, honeycomb, and carbon-fiber composite materials. For some of the vessels, shielding is being considered. This program involved the test and analysis of six pressure vessel designs, one of which included a Whipple bumper shield. In addition to the pressure vessel walls, all the pressure vessels are wrapped in multi-layer insulation (MLI). Two variants were tested without the MLI to better understand the role of the MLI in the impact performance. The tests of performed were to examine the secondary impacts on these structures as they rested on the Lunar surface. If a hypervelocity meteor were to strike the surface nearby, it would throw regolith and rock debris into the structure at a much lower velocity. Also, when the manned module departs for the return to Earth, its rocket engines throw up debris that can impact the remaining lander components and cause damage. Glass spheres were used as a stimulant for the regolith material. Impact tests were performed with a gas gun to find the V50 of various sized spheres striking the pressure vessels. The impacts were then modeled and a fast-running approximate model for the V50 data was developed. This model was for performing risk analysis to assist in the vessel design and in the identification of ideal long-term mission sites. This paper reviews the impact tests and analysis and modeling examining the impact threat to various components in the lander design.

Christiansen, Eric↗

NASA NTRS2006

CFDP Performance over Weather-dependent Ka-band Channel

deep space communications↗

DOE OSTI2026

Quantifying Operational Drivers of Multimodal Biometric Verification in Aerial Surveillance

Multimodal biometric verification is increasingly applied across operational contexts ranging from close-range security cameras and building-mounted surveillance to long-range ground sensors and unmanned aerial system (UAS) imagery. Variations in acquisition conditions—such as image resolution, viewing geometry, and motion artifacts—pose significant challenges for cross-domain algorithmic generalization. This study evaluates two independent multimodal biometric verification systems developed under the Intelligence Advanced Research Projects Activity (IARPA) Biometric Recognition and Identification at Altitude and Range (BRIAR) program, comparing performance on close-range and aerial datasets. Close-range video served as a baseline to quantify the decline in verification performance on aerial footage. The dataset included six UAS platforms, spanning small quadcopters at 10m altitude to medium-sized fixed-wing aircraft at 360m. Mixed-effects logistic regression identified image resolution (head and body pixel counts), head height, sensor characteristics, and algorithm selection as primary determinants of verification success, whereas demographic attributes and mission gait were not significant predictors. Activity type and collection site influenced performance in close-range data but had negligible impact on UAS imagery. These results clarify modality-specific strengths and limitations and highlight opportunities to enhance cross-domain biometric verification.

Peluso, Alina [ORNL] (ORCID:0000000328950406)↗

NASA NTRS1999

"Dust Devils": Gardening Agents on the Surface of Mars, and Hidden Hazards to Human Exploration?

Dust devils are familiar sites in the and regions of the world: they can produce quite spectacular displays of dust lofting when the vortices scavenge very loose dust from a dry lake bed or from recently disturbed agricultural fields. If one were to arrive at the center of an arid region, take one photograph, or even a series of photographs over a period of several days, then return the images for laboratory analysis, it would be most likely concluded that the region was inactive from an aeolian perspective. No images of general dust movement were obtained, nor were any dust devils "caught on camera" owing to their ephemeral and unpredictable appearance, and the fact that there was deceptively little residue of their actions. If, however, a camera were to take a 360 degree continuous recording over a period of a year, and the film were then to be shown at high speed over a period a several minutes, the impression might be that of a region ravaged by air vorticity and dust movement. Extrapolate this over geological time, and it is possible to visualize dust devils as prime aeolian agents, rather than insignificant vagaries of nature, On Mars, the thin atmosphere permits the surface of the planet to be heated but it does not itself retain heat with the capacity of the earth's atmosphere. This gives rise to greater thermal instability near the surface of Mars as "warm" air pockets diapiritically inject themselves into higher atmospheric layers. Resulting boundary-layer vorticity on Mars might therefore be expected to produce dust devils in abundance, if only seasonally. The spectacular images of dust devils obtained by Pathfinder within its brief functional period on the planet testify to the probability of highly frequent surface vorticity in light of the above reasoning about observational probability. Notably, the Pathfinder devils appeared to be at least a kilometer in height. There are several consequences for the geology of Mars, and for human exploration, if dust devils are to be expected in reasonable abundance. First, from a geological perspective, the vortices will act as "gardening" agents for the top few centimeters of entrainable material. Over time (hundreds of millions, or billions of years being available), they will cover the surface with scouring paths, and the grain sizes that can be lofted by a vortex probably extends over the whole sand to dust range. The depositional paths are, of course, much larger, so that vortex-induced deposition is more widespread than vortex-induced erosion, and will without doubt, affect the whole region in which the dust devils occur (this might explain why rocks at the Viking site seemed oddly capped with dust in a region apparently subject to general aeolian scouring). On Mars, the lift forces in dust devils might be less than on earth owing to the much thinner atmosphere, but this may be counterbalanced by lower gravity and greater vortex velocities. Certainly, when active, other aeolian phenomena on Mars --sand motion and dust storms, seem no less energetic and no less capable of lofting sediments than equivalent terrestrial aeolian phenomena. Every several years, within the current climatic regime, the surface of Mars is subject to light dust fall from global dust storms. Over time, this should develop a very uniform surface layer, with commensurate uniformity in grain size, mineralogy, albedo, color, and general spectroscopic properties. Dust devils will disturb this situation by continually mixing the surface dust with underlying layers, perhaps composed of silt and sand. This size mixing will also involve compositional mixing. After some years, the thin layer of dust that may be difficult to entrain alone, becomes progressively mixed with coarser materials that could reduce the general aeolian threshold of the soil. Certainly the continual disturbance by vorticity will prevent surface stabilization that may bind or indurate grains (caused by slow cementation or ice welding at grain boundaries). If dust devils continually loft dust to kilometer heights, and the dust is sprayed into many cubic kilometers of atmosphere each time, could the devils produce a continual background of atmospheric dust that might be mistaken for the fallout of a distant large-scale dust storm? From a human exploration perspective, dust devils are unlikely to pose any, life- threatening situation for an astronaut unfortunate enough to encounter a momentary swirling cloud of loose soil. However, it is noted that pervasive dust is probably one of the greatest long-term hazards for a human encampment. The fineness and penetration capabilities of the dust, its electrostatic adhesive properties, and its complete ubiquity, render the material a persistent nuisance at best, but at worst, over a period of many months it is possible that space suits, machinery, habitat interiors, air filters, and so forth, could become jeopardized. Owing to dust penetration, the space suits used in the Apollo landings were rendered unusable after a few EVA activities. There will be a definite attempt to situate a human colony on Mars in an area that is far removed from the regions of the planet known for being the centers of major dust storms. At the heart of these storm systems, the dust lofting mechanics are unknown, but they are energetic and perhaps potentially life-threatening for an astronaut. Locating a colony in a region that appears from space to be meteorologically benign may lead to colony placement in a region prone to dust devils, but dust devils are not (or have not been) detectable from orbital observations: the region surveyed for placement will appear like the apparently inactive and area referred to earlier. The region may be spared from highly energetic weather systems, but it may not be necessarily immune from continual dust disturbance. Additional information is contained in the original.

Marshall, J.↗

NASA NTRS2020

Visible-near Infrared Spectral Indices for Mapping Mineralogy and Chemistry with OSIRIS-Rex

The primary objective of the Origins, Spectral Interpretation, Resource Identification, and Security–Regolith Explorer (OSIRIS-REx) mission is to return to Eartha pristine sample of carbonaceous material from the primitive asteroid (101955) Bennu. To support compositional mapping of Bennu as part of sample site selection and characterization, we tested 95 spectral indices on visible to near infrared laboratory reflectance data from minerals and carbonaceous meteorites. Our aim was to determine which indices reliably identify spectral features of interest. Most spectral indices had high positive detection rates when applied to spectra of pure, single-component materials. The meteorite spectra have fewer and weaker absorption features and, as a result, fewer detections with the spectral indices. Indices targeting absorptions at 0.7 and 2.7–3lm, which are attributable to hydrated minerals, were most successful for the meteorites. Based on these results, we identified a set of 17 indices that are most likely to be useful at Bennu. These indices detect olivines, pyroxenes, carbonates, water/OH-bearing minerals, serpentines, ferric minerals, and organics. Particle size and albedo are known to affect band depth but had a negligible impact on interpretive success with spectral indices. Preliminary analysis of the disk-integrated Bennu spectrum with these indices is consistent with expectations given the observed absorption near 3lm. Our study prioritizes spectral indices to be used for OSIRIS-REx spectral analysis and mapping and informs the reliability of all index-derived data products, including a science value map for sample site selection.

Hannah H. Kaplan↗

NASA NTRS2020

Visible–near infrared spectral indices for mapping mineralogy and chemistry with OSIRIS-REx

The primary objective of the Origins, Spectral Interpretation, Resource Identification, and Security–Regolith Explorer (OSIRIS-REx) mission is to return to Earth a pristine sample of carbonaceous material from the primitive asteroid (101955) Bennu. To support compositional mapping of Bennu as part of sample site selection and characterization, we tested 95 spectral indices on visible to near infrared laboratory reflectance data from minerals and carbonaceous meteorites. Our aim was to determine which indices reliably identify spectral features of interest. Most spectral indices had high positive detection rates when applied to spectra of pure, single-component materials. The meteorite spectra have fewer and weaker absorption features and, as a result, fewer detections with the spectral indices. Indices targeting absorptions at 0.7 and 2.7–3 µm, which are attributable to hydrated minerals, were most successful for the meteorites. Based on these results, we identified a set of 17 indices that are most likely to be useful at Bennu. These indices detect olivines, pyroxenes, carbonates, water/OH-bearing minerals, serpentines, ferric minerals, and organics. Particle size and albedo are known to affect band depth but had a negligible impact on interpretive success with spectral indices. Preliminary analysis of the disk-integrated Bennu spectrum with these indices is consistent with expectations given the observed absorption near 3 lm. Our study prioritizes spectral indices to be used for OSIRIS-REx spectral analysis and mapping and informs the reliability of all index-derived data products, including a science value map for sample site selection.

Hannah H. Kaplan↗

DOE OSTI2021

Unraveling the Origin of Photocatalytic Deactivation in CeO 2 /Nb 2 O 5 Heterostructure Systems during Methanol Oxidation: Insight into the Role of Cerium Species

The study provides deep insight into the origin of photocatalytic deactivation of Nb 2 O 5 after modification with ceria. Of particular interest was to fully understand the role of ceria species in diminishing the photocatalytic performance of CeO 2 /Nb 2 O 5 heterostructures. For this purpose, ceria was loaded on niobia surfaces by wet impregnation. The as-prepared materials were characterized by powder X-ray diffraction, nitrogen physisorption, UV-visible spectroscopy, X-ray photoelectron spectroscopy, high-resolution transmission electron microscopy, and photoluminescence measurements. Photocatalytic activity of parent metal oxides (i.e., Nb 2 O 5 and CeO 2 ) and as-prepared CeO 2 / Nb 2 O 5 heterostructures with different ceria loadings were tested in methanol photooxidation, a model gas-phase reaction. Deep insight into the photocatalytic process provided by operando-IR techniques combined with results of photoluminescence studies revealed that deactivation of CeO 2 /Nb 2 O 5 heterostructures resulted from increased recombination of photo-excited electrons and holes. The main factor contributing to more efficient recombination of the charge carriers in the heterostructures was the ultrafine size of the ceria species. The presence of such highly dispersed ceria species on the niobia surface provided a strong interface between these two semiconductors, enabling efficient charge transfer from Nb 2 O 5 to CeO 2 . However, the ceria species supported on niobia exhibited a high defect site concentration, which acted as highly active recombination centers for the photo-induced charge carriers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Trends in Siting of Metals in Heterometallic Nd–Yb Metal–Organic Frameworks and Molecular Crystals

Several studies suggest that metal ordering within metal–organic frameworks (MOFs) is important for understanding how MOFs behave in relevant applications; however, these siting trends can be difficult to determine experimentally. To garner insight into the energetic driving forces that may lead to nonrandom ordering within heterometallic MOFs, we employ density functional theory (DFT) calculations on several bimetallic metal–organic crystals composed of Nd and Yb metal atoms. We also investigate the metal siting trends for a newly synthesized MOF. Our DFT-based energy of mixing results suggest that Nd will likely occupy sites with greater access to electronegative atoms and that local homometallic domains within a mixed-metal Nd–Yb system are favored. We also explore the use of less computationally extensive methods such as classical force fields and cluster expansion models to understand their feasibility for large system sizes. Here, this study highlights the impact of metal ordering on the energetic stability of heterometallic MOFs and crystal structures.

energy of mixing↗