Search NASA⌕ Search

SEARCH · Search NASA

Results for “Contrast Agents”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Synoptic Traveling Weather Systems on Mars: Effects of Radiatively-Active Water Ice Clouds

Atmospheric aerosols on Mars are critical in determining the nature of its thermal structure, its large-scale circulation, and hence the overall climate of the planet. We conduct multi-annual simulations with the latest version of the NASA Ames Mars global climate model (GCM), gcm2.3+, that includes a modernized radiative-transfer package and complex water-ice cloud microphysics package which permit radiative effects and interactions of suspended atmospheric aerosols (e.g., water ice clouds, water vapor, dust, and mutual interactions) to influence the net diabatic heating. Results indicate that radiatively active water ice clouds profoundly affect the seasonal and annual mean climate. The mean thermal structure and balanced circulation patterns are strongly modified near the surface and aloft. Warming of the subtropical atmosphere at altitude and cooling of the high latitude atmosphere at low levels takes place, which increases the mean pole-to-equator temperature contrast (i.e., "baroclinicity"). With radiatively active water ice clouds (RAC) compared to radiatively inert water ice clouds (nonRAC), significant changes in the intensity of the mean state and forced stationary Rossby modes occur, both of which affect the vigor and intensity of traveling, synoptic period weather systems. Such weather systems not only act as key agents in the transport of heat and momentum beyond the extent of the Hadley circulation, but also the transport of trace species such as water vapor, water ice-clouds, dust and others. The northern hemisphere (NH) forced Rossby waves and resultant wave train are augmented in the RAC case: the modes are more intense and the wave train is shifted equatorward. Significant changes also occur within the subtropics and tropics. The Rossby wave train sets up, combined with the traveling synoptic-period weather systems (i.e., cyclones and anticyclones), the geographic extent of storm zones (or storm tracks) within the NH. A variety of circulation features will be presented which indicate contrasts between the RAC and nonRAC cases, and which highlight key effects radiatively-active clouds have on physical and dynamical processes active in the current climate of Mars.

NASA Ames Mars global climate model (GCM)↗
DOE OSTI2020

A Perspective on the Electrochemical Oxidation of Methane to Methanol in Membrane Electrode Assemblies

Direct conversion of methane to methanol has been a long-sought objective. Partial oxidation by thermal catalysis is possible but suffers from a rapid loss in methanol selectivity with increasing methane conversion. More recently, the electrochemical oxidation of methane, using water, rather than oxygen, as the oxidizing agent has been considered in both aqueous electrolyte systems and membrane-electrode assemblies (MEAs). While promising results have been demonstrated using MEAs, the absence of key metrics of system performance make it hard to compare and contrast the results of different investigators. Overall, this Perspective examines why MEAs are well-suited for the electrochemical oxidation of methane, defines the metrics for assessing MEA performance, and reviews the progress in the field. An analysis of the challenges to finding suitable electrocatalysts is included with the aim of guiding the search for electrocatalysts that would be both active and selective for the conversion of methane to methanol.

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

Comparative evaluation of antimicrobial activity of human granulysin, bovine and porcine NK-lysins against Shiga toxin-producing Escherichia coli O157:H7

Shiga toxin-producing Escherichia coli (STEC) O157:H7 (O157) is a foodborne pathogen causing human disease ranging from hemorrhagic colitis and hemolytic uremic syndrome to kidney failure, while remaining harmless to cattle, its primary reservoir. The severity of the human disease associated mainly with Shiga toxin production and a global emergence of antibiotic resistant STEC highlights the need for effective non-antibiotic, pre-harvest strategies to reduce O157 in cattle, the principal source of human infection. Towards this goal three synthetic antimicrobial peptides (AMPs): human granulysin (hGRNL), bovine NK-lysin (bNK2A), and porcine NK-lysin (pNKL), were tested in vitro against O157 isolates. As expected, circular dichroism spectroscopy findings were consistent with a predominantly α-helical conformation for all three AMPs in an environment mimicking bacterial outer surface or liposaccharides. The minimum inhibitory concentrations (MIC) and minimum bactericidal concentrations of hGRNL (200 μM), bNK2A (12.5 μM against strain 86–24 and 25 μM against EDL933), and pNKL (6.25 μM) were determined using the Clinical and Laboratory Standards Institute broth microdilution method in Müeller-Hinton broth (cation-adjusted). The bNK2A and pNKL AMPs did not induce Shiga toxin expression in O157 at MIC, as there was a significant decrease or no change in toxin expression following 4- or 20 h incubation with the AMPs; bNK2A p <0.0001 (4 h) and p = 0.4831 (20 h); pNKL p <0.0001 (4 h) and p = 0.0001 (20 h). Propidium iodide uptake assay revealed faster O157 membrane damage or killing kinetics with bNK2A and pNKL compared to hGRNL. Nonetheless, transmission electron microscopy demonstrated that all three AMPs mediated damage to O157 membranes. In contrast, the three AMPs showed minimal cytotoxicity (<2%) against cattle red blood cells at tested concentrations (0.39–50 μM). Overall, our results demonstrate the potential for bNK2A and pNKL to be further developed into novel non-antibiotic agents to reduce O157 shedding in cattle.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1999

Changes in cytosolic pH within Arabidopsis root columella cells play a key role in the early signaling pathway for root gravitropism

Ratiometric wide-field fluorescence microscopy with 1',7'- bis-(2-carboxyethyl)-5-(and-6)-carboxyfluorescein (BCECF)-dextran demonstrated that gravistimulation leads to rapid changes in cytoplasmic pH (pHc) in columella cells of Arabidopsis roots. The pHc of unstimulated columella cells in tiers 2 and 3, known sites of graviperception (E.B. Blancaflor, J.B. Fasano, S. Gilroy [1998] Plant Physiol 116: 213-222), was 7.22 +/- 0.02 pH units. Following gravistimulation, the magnitude and direction of pHc changes in these cells depended on their location in the columella. Cells in the lower side of tier 2 became more alkaline by 0.4 unit within 55 s of gravistimulation, whereas alkalinization of the cells on the upper side was slower (100 s). In contrast, all cells in tier 3 acidified by 0.4 pH unit within 480 s after gravistimulation. Disrupting these pHc changes in the columella cells using pHc modifiers at concentrations that do not affect root growth altered the gravitropic response. Acidifying agents, including bafilomycin A1, enhanced curvature, whereas alkalinizing agents disrupted gravitropic bending. These results imply that pHc changes in the gravisensing cells and the resultant pH gradients across the root cap are important at an early stage in the signal cascade leading to the gravitropic response.

NASA Discipline Plant Biology↗
NASA NTRS2006

Pulse-Flow Microencapsulation System

The pulse-flow microencapsulation system (PFMS) is an automated system that continuously produces a stream of liquid-filled microcapsules for delivery of therapeutic agents to target tissues. Prior microencapsulation systems have relied on batch processes that involve transfer of batches between different apparatuses for different stages of production followed by sampling for acquisition of quality-control data, including measurements of size. In contrast, the PFMS is a single, microprocessor-controlled system that performs all processing steps, including acquisition of quality-control data. The quality-control data can be used as real-time feedback to ensure the production of large quantities of uniform microcapsules.

Morrison, Dennis R.↗
DOE OSTI2022

Grafted polythiophene pendent polymer brushes and their electronanopatterning

Here electrochemical nanolithography using grafted polymer brushes with terthiophene (3T) pendent was investigated. The film was fabricated by surface electropolymerization of a reversible addition-fragmentation chain-transfer agent macroinitiator containing a 3T pendant molecule and the subsequent polymer brush growth from a 3T functionalized methacrylate monomer (3T-Methacrylate). Electrochemical nanolithography and patterning were done using conducting atomic force microscopy (C-AFM) enabling precise nanopattern fabrication. In contrast to direct nanowriting, dip pen nanolithography, and nanolithographic additive manufacturing, the electrochemical nanolithography can be readily facilitated by applying a bias voltage between a conductive AFM tip and the grafted polymer brush film at ambient conditions and without ink transfer. The height and electrical resistance of the nanopatterns were dependent on the writing parameters (i.e. applied bias voltage and scan rate).

36 MATERIALS SCIENCE↗
NASA NTRS2004

Comparison of Carbon Dioxide and Helium as Fire Extinguishing Agents for Spacecraft

The effects of radiation heat transfer in microgravity compared to convection heat transfer in earth gravity for opposed-flow (downward) over thermally-thick fuel using low density foam fuel were investigated. Microgravity experiments on flame spread over thermally-thick fuels were conducted using foam fuels to obtain low density and thermal conductivity, and thus large flame spread rate compared to dense fuels such as PMMA. And thereby valid microgravity results were obtained even in 2.2 second drop-tower experiments not to mention for the longer duration tests in Zero Gravity Facility. Contrast to the conventional understanding, it was found that steady flame spread can occur over thick fuels in quiescent microgravity environments, especially when radiatively-active diluent gases such as CO2 were employed. This is proposed to result from radiative heat transfer from the flame to the fuel surface, which could lead to steady spread even when the amount of the heat transfer via conduction from the flame to the fuel bed is negligible. Radiative effects are more significant at microgravity conditions because the flame is thicker and thus the volume of radiating combustion products is larger as well. These results suggested that helium may be a better inert or extinguishment agent on both a mass and a mole bases at microgravity even though CO2 is much better on a mole bases at earth gravity, and these are relevant to studies of fire safety in manned spacecraft, particularly the International Space Station that uses CO2 fire extinguishers. CO2 may not be as effective as an extinguishing agent at g as it is at earth gravity in some conditions because of the differences in spread mechanisms between the two cases. In particular, the difference between conduction-dominated heat transport to the fuel bed at earth gravity and radiation-dominated heat transport at g indicates that radiatively-inert diluent such as helium could be preferable in g applications. Helium may be a superior fire suppression agent at g on several bases. First, helium is more effective than CO2 on a mole basis (thus pressure times storage volume basis) at g, meaning that the size and weight of storage bottles would be smaller for the same fire-fighting capability. Second; helium is much more effective on a mass basis (by about 11 times) at g. Third; helium has no physiological activity, unlike CO2 that affects human respiration. Fourth, as compared to N2 or CO2, is not very soluble in water and thus has fewer tendencies to cause bloodstream bubble formation following rapid spacecraft cabin depressurization.

Gokoglu, Suleyman↗
NASA NTRS2004

Comparison of Carbon Dioxide and Helium as Fire Extinguishing Agents for Spacecraft

The effects of radiation heat transfer in microgravity compared to convection heat transfer in earth gravity for opposed-flow (downward) over thermally-thick fuel using low density foam fuel were investigated. Microgravity experiments on flame spread over thermally-thick fuels were conducted using foam fuels to obtain low density and thermal conductivity, and thus large flame spread rate compared to dense fuels such as PMMA. And thereby valid microgravity results were obtained even in 2.2 second drop-tower experiments not to mention for the longer duration tests in Zero Gravity Facility. Contrast to the conventional understanding, it was found that steady flame spread can occur over thick fuels in quiescent microgravity environments, especially when radiatively-active diluent gases such as CO2 were employed. This is proposed to result from radiative heat transfer from the flame to the fuel surface, which could lead to steady spread even when the amount of the heat transfer via conduction from the flame to the fuel bed is negligible. Radiative effects are more significant at microgravity conditions because the flame is thicker and thus the volume of radiating combustion products is larger as well. These results suggested that helium may be a better inert or extinguishment agent on both a mass and a mole bases at microgravity even though CO2 is much better on a mole bases at earth gravity, and these are relevant to studies of fire safety in manned spacecraft, particularly the International Space Station that uses CO2 fire extinguishers. CO2 may not be as effective as an extinguishing agent at microgravity as it is at earth gravity in some conditions because of the differences in spread mechanisms between the two cases. In particular, the difference between conduction-dominated heat transport to the fuel bed at earth gravity and radiation-dominated heat transport at microgravity indicates that radiatively-inert diluent such as helium could be preferable in microgravity applications. Helium may be a superior fire suppression agent at microgravity on several bases. First, helium is more effective than CO2 on a mole basis (thus pressure times storage volume basis) at microgravity, meaning that the size and weight of storage bottles would be smaller for the same fire-fighting capability. Second; helium is much more effective on a mass basis (by about 11 times) at microgravity. Third; helium has no physiological activity, unlike CO2 that affects human respiration. Fourth, as compared to N2 or CO2, is not very soluble in water and thus has fewer tendencies to cause bloodstream bubble formation following rapid spacecraft cabin depressurization.

Gokoglu, Suleyman↗
DOE OSTI2021

The solubility of thorium in carbonate-bearing solutions at hydrothermal conditions

Thorium mineralization is frequently hosted in carbonate-bearing rocks, and thorium commonly substitutes into the structures of carbonate-bearing minerals that have precipitated from or been modified by hydrothermal fluids. Given this common association, it is reasonable to consider the hypothesis that the presence of carbonate ligands in hydrothermal solutions promotes the transport of Th through the formation of stable aqueous complexes. Our ability to evaluate this hypothesis, however, is hindered by the lack of experimental data for Th-carbonate species at conditions beyond ambient. The low-temperature data indicate that carbonate is a strong complexing agent for Th. In this contribution, we investigate the solubility of Th in carbonate-bearing fluids relevant to natural systems (0.05–0.5 m NaHCO 3 /Na 2 CO 3 ; pH T ~ 7.8–9.8) at elevated temperature (175–250 °C). We demonstrate that, in contrast to the behavior of Th at low temperature, the stability of Th-carbonate complexes is not sufficient for them to predominate at these conditions. Instead, the solubility of Th is governed by hydrolysis reactions. Under the experimental conditions investigated, the predominant hydroxyl complexes are Th(OH) 4 0 and Th(OH) 5 -. Furthermore, thermodynamic formation constants were derived for these species at the temperatures considered in our experiments (log β 4 = 43.34 and 44.31 at 175 and 200 °C, respectively, and log β 5 = 46.15 and 47.9 at 225 and 250 °C, respectively) to permit forward modeling of Th mobility in natural systems. Our study indicates that carbonate ions are unlikely to play a role in transporting Th in hydrothermal fluids. Summarizing the results of this study and our previous studies of the solubility of Th in hydrothermal fluids, we conclude that SO 4 2- is the primary ligand responsible for the hydrothermal transport of Th.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Giant Starship Elements Mobilize Accessory Genes in Fungal Genomes

Accessory genes are variably present among members of a species and are a reservoir of adaptive functions. In bacteria, differences in gene distributions among individuals largely result from mobile elements that acquire and disperse accessory genes as cargo. In contrast, the impact of cargo-carrying elements on eukaryotic evolution remains largely unknown. Here, we show that variation in genome content within multiple fungal species is facilitated by Starships, a newly discovered group of massive mobile elements that are 110 kb long on average, share conserved components, and carry diverse arrays of accessory genes. We identified hundreds of Starship-like regions across every major class of filamentous Ascomycetes, including 28 distinct Starships that range from 27 to 393 kb and last shared a common ancestor ca. 400 Ma. Using new long-read assemblies of the plant pathogen Macrophomina phaseolina, we characterize four additional Starships whose activities contribute to standing variation in genome structure and content. One of these elements, Voyager, inserts into 5S rDNA and contains a candidate virulence factor whose increasing copy number has contrasting associations with pathogenic and saprophytic growth, suggesting Voyager’s activity underlies an ecological trade-off. We propose that Starships are eukaryotic analogs of bacterial integrative and conjugative elements based on parallels between their conserved components and may therefore represent the first dedicated agents of active gene transfer in eukaryotes. Our results suggest that Starships have shaped the content and structure of fungal genomes for millions of years and reveal a new concerted route for evolution throughout an entire eukaryotic phylum.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2016

Traveling Weather Disturbances in Mars Southern Extratropics: Sway of the Great Impact Basins

As on Earth, between late autumn and early spring on Mars middle and high latitudes within its atmosphere support strong mean thermal contrasts between the equator and poles (i.e. "baroclinicity"). Data collected during the Viking era and observations from both the Mars Global Surveyor (MGS) and Mars Reconnaissance Orbiter (MRO) indicate that this strong baroclinicity supports vigorous, large-scale eastward traveling weather systems (i.e. transient synoptic-period waves). Within a rapidly rotating, differentially heated, shallow atmosphere such as on Earth and Mars, such large-scale, extratropical weather disturbances are critical components of the global circulation. These wave-like disturbances act as agents in the transport of heat and momentum, and moreover generalized tracer quantities (e.g., atmospheric dust, water vapor and water-ice clouds) between low and high latitudes of the planet. The character of large-scale, traveling extratropical synoptic-period disturbances in Mars' southern hemisphere during late winter through early spring is investigated using a high-resolution Mars global climate model (Mars GCM). This global circulation model imposes interactively lifted (and radiatively active) dust based on a threshold value of the instantaneous surface stress. Compared to observations, the model exhibits a reasonable "dust cycle" (i.e. globally averaged, a more dusty atmosphere during southern spring and summer occurs). In contrast to their northern-hemisphere counterparts, southern synoptic-period weather disturbances and accompanying frontal waves have smaller meridional and zonal scales, and are far less intense synoptically. Influences of the zonally asymmetric (i.e. east-west varying) topography on southern large-scale weather disturbances are examined. Simulations that adapt Mars' full topography compared to simulations that utilize synthetic topographies emulating essential large-scale features of the southern middle latitudes indicate that Mars' transient barotropic/baroclinic eddies are significantly influenced by the great impact basins of this hemisphere (e.g., Argyre and Hellas). In addition, the occurrence of a southern storm zone in late winter and early spring is keyed particularly to the western hemisphere via orographic influences arising from the Tharsis highlands, and the Argyre and Hellas impact basins. Geographically localized transient-wave activity diagnostics are constructed that illuminate fundamental differences amongst such simulations and these are described.

Weather disturbances↗
NASA NTRS2014

Modeling Mars Cyclogenesis and Frontal Waves: Seasonal Variations and Implications on Dust Activity

Between late autumn through early spring,middle and high latitudes onMars exhibit strong equator-to-polemean temperature contrasts (i.e., "baroclinicity"). Data collected during the Viking era and observations from both the Mars Global Surveyor (MGS) and Mars Reconnaissance Orbiter (MRO) indicate that such strong baroclinicity supports vigorous, large-scale eastward traveling weather systems (i.e., transient synoptic period waves) [1, 2]. For a rapidly rotating, differentially heated, shallow atmosphere such as on Earth and Mars, these large-scale, extratropical weather disturbances are critical components of the global circulation. The wave-like disturbances serve as agents in the transport of heat and momentum between low and high latitudes of the planet. Through cyclonic/anticyclonic winds, intense shear deformations, contractions-dilatations in temperature and density, and sharp perturbations amongst atmospheric tracers (i.e., dust, volatiles (e.g., water vapor) and condensates (e.g., water-ice cloud particles)), Mars' extratropical weather systems have significant sub-synoptic scale ramifications by supporting atmospheric frontal waves (Fig. 1).

Mars Global Surveyor (MGS)↗
DOE OSTI2021

Partitioning of Seven Different Classes of Antibiotics into LPS Monolayers Supports Three Different Permeation Mechanisms through the Outer Bacterial Membrane

The outer membrane (OM) of Gram-negative (G-) bacteria presents a barrier for x classes of antibacterial agents. Lipopolysaccharide (LPS), present in the outer leaflet of the OM, is stabilized by divalent cations and is considered to be the major impediment for antibacterial agent permeation. However, the actual affinities of major antibiotic classes toward LPS have not yet been determined. In the present work, we use Langmuir monolayers formed from E. coli Re and Rd types of LPS to record pressure-area isotherms in the presence of antimicrobial agents. Our observations suggest three general types of interactions. Firstly, some antimicrobials demonstrated no measurable interactions with LPS. This lack of interaction in the case of cefsulodin, a third-generation cephalosporin antibiotic, correlates with its low efficacy against G- bacteria. Ampicillin and ciprofloxacin also show no interactions with LPS, but in contrast to cefsulodin, both exhibit good efficacy against G- bacteria, indicating permeation through common porins. Secondly, we observe substantial intercalation of the more hydrophobic antibiotics novobiocin, rifampicin, azithromycin, and telithromycin into relaxed LPS monolayers. These largely re-partition back to the subphase with monolayer compression. We find that the hydrophobic area, charge, and dipole all show correlations with both the mole fraction of antibiotic retained in the monolayer at the monolayer-bilayer equivalence pressure and the efficacies of these antibiotics against G- bacteria. Thirdly, amine-rich gentamicin and the cationic antimicrobial peptides polymyxin B and colistin show no hydrophobic insertion but are instead strongly driven into the polar LPS layer by electrostatic interactions in a pressure-independent manner. Their intercalation stably increases the area per molecule (by up to 20%), which indicates massive formation of defects in the LPS layer. These defects support a self-promoted permeation mechanism of these antibiotics through the OM, which explains the high efficacy and specificity of these antimicrobials against G- bacteria.

lateral pressure↗
DOE OSTI2024

Enzymatic depolymerization of polyester: Foaming as a pretreatment to increase specific surface area

Abstract Poly(ethylene terephthalate) (PET) is widely used for its high strength‐to‐weight ratio, gas barrier properties, and chemical resistance. The growing PET use highlights the demand for a better recycling system. Enzymatic recycling, alongside mechanical and chemical methods, is eco‐friendly and yields properties similar to virgin PET. Substrate properties ( T g , crystallinity, and specific surface area [SSA]) and enzyme stability significantly impact conversion efficiency. Higher SSA and lower crystallinity tend to yield improved depolymerization when employing leaf compost‐cutinase (LCC‐ICCG) enzymes. This study explored melt extrusion and foaming as pretreatment techniques to modify PET structural properties, using a low‐cost chemical foaming agent (CFA). The monomer conversion rate and efficiency during depolymerization were measured and related to the processing, extrudate micro‐ and meso‐structure, and polyester type. Pretreated PET substrates showed reduced T g , crystallinity, density, and enhanced SSA, resulting in a 90% mass loss for foamed RPET and VPET substrates within 2 days. In contrast, PET with ~30% of cyclohexanedimethanol comonomer exhibited a nearly 50% lower depolymerization rate, with zero BHET production. It indicates that the combination of low crystallinity, low T g , and high SSA leads to improved monomer conversion. These findings emphasize the significance of amorphization and foaming in enhancing PET enzymatic depolymerization.

42 ENGINEERING↗
NASA NTRS2017

Extratropical Weather Systems on Mars: Radiatively-Active Water Ice Effects

Extratropical, large-scale weather disturbances, namely transient, synoptic-period,baroclinic barotropic eddies - or - low- (high-) pressure cyclones (anticyclones), are components fundamental to global circulation patterns for rapidly rotating, differentially heated, shallow atmospheres such as Earth and Mars. Such "wave-like" disturbances that arise via (geophysical) fluid shear instability develop, mature and decay, and travel west-to-east in the middle and high latitudes within terrestrial-like planetary atmospheres. These disturbances serve as critical agents in the transport of heat and momentum between low and high latitudes of the planet. Moreover, they transport trace species within the atmosphere (e.g., water vapor/ice, other aerosols (dust), chemical species, etc). Between early autumn through early spring, middle and high latitudes on Mars exhibit strong equator-to-pole mean temperature contrasts (i.e., "baroclinicity"). Data collected during the Viking era and observations from both the Mars Global Surveyor (MGS) and Mars Reconnaissance Orbiter (MRO) indicate that such strong baroclinicity supports vigorous, large-scale eastward traveling weather systems [Banfield et al., 2004; Barnes et al., 1993]. A good example of traveling weather systems, frontal wave activity and sequestered dust activity from MGS/MOC image analyses is provided in Figure 1 (cf. Wang et al. [2005]). Utilizing an upgraded and evolving version of the NASA Ames Research Center (ARC) Mars global climate model, investigated here are key dynamical and physical aspects of simulated northern hemisphere (NH) large-scale extratropica lweather systems,with and without radiatively-active water ice clouds. Mars Climate Model:

cyclones↗
DOE OSTI2023

Evaluating the incentive for soil organic carbon sequestration from carinata production in the Southeast United States

Soil organic carbon (SOC) can be increased by cultivating bioenergy crops to produce low-carbon fuels, improving soil quality and agricultural productivity. This study evaluates the incentives for farmers to sequester SOC by adopting a bioenergy crop, carinata. Two agricultural management scenarios – business as usual (BaU) and a climate-smart (no-till) practice – were simulated using an agent-based modeling approach to account for farmers’ carinata adoption rates within their context of traditional crop rotations, the associated profitability, influences of neighboring farmers, as well as their individual attitudes. Here, using the state of Georgia, US, as a case study, the results show that farmers allocated 1056 × 10 3 acres (23.8%; 2.47 acres is equivalent to 1 ha) of farmlands by 2050 at a contract price of $\$6.5$ per bushel of carinata seeds and with an incentive of $50Mg -1 CO2e SOC sequestered under the BaU scenario. In contrast, at the same contract price and SOC incentive rate, farmers allocated 1152 × 10 3 acres (25.9%) of land under the no-till scenario, while the SOC sequestration was 483.83 × 10 3 Mg CO2e, which is nearly four times the amount under the BaU scenario. Thus, this study demonstrated combinations of seed prices and SOC incentives that encourage farmers to adopt carinata with climate-smart practices to attain higher SOC sequestration benefits.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Characterization of Lanthanum Monazite Surface Chemistry and Crystal Morphology through Density Functional Theory and Experimental Approaches

Monazite is a rare earth element (REE)-containing mineral that consists of (REE)PO 4 formal units and is one of the most important sources of these critical materials. The concentration of REEs from mined monazite ore often involves froth flotation, which is a beneficiation process that enhances the efficiency of downstream processing. The effectiveness of froth flotation is largely governed by the ability of collector agents to selectively bind to monazite particles. Thus, a molecular-level understanding of monazite interfacial chemistry is integral to the design of effective collector agents. To address this need, we performed density functional theory (DFT) calculations and a variety of experimental techniques to characterize La-monazite and elucidate its crystal morphology. Interestingly, we find minimal differences in the predicted morphologies of La-monazite for hydrous and anhydrous environments, which are largely dominated by low-index facets (e.g., {110}, {100}, and {010}). Indexing of synthesized La-monazite crystals via X-ray diffraction also uncovers {110} and {100} as the predominant facets. The average surface energies of 0% and 100% water coverage La-monazite crystals were predicted to be 0.87 and 0.76 J/m 2 , respectively, while calorimetry suggests values of 1.30 and 1.15 J/m 2 , respectively. The apparent discrepancies between the theoretical and experimental values are expected and attributed to defects present in physical crystals, in contrast to the perfect mineral surfaces in simulations. The difference in surface energy between the 0% and 100% water coverage morphologies predicted by theory is consistent with the value measured via calorimetry. DFT reveals a wide range of adsorption energies for water across the studied facets, but in all cases, water is predicted to strongly bind to monazite surfaces with an average adsorption energy of -92.7 kJ/mol for a La-monazite single crystal. Finally, this study provides the groundwork necessary for the rational design of froth flotation collector agents by granting molecular-level insight into the predominant facets of monazite.

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

Hinderance of C-S-H sheet piling during first drying using a shrinkage reducing agent: A SAXS study

The role of a shrinkage reducing agent (SRA) in the hardened cement paste during a first desorption process was investigated by measuring the small-angle X-ray scattering (SAXS). Fractal disc analysis and Guinier approximation were adopted to interpret the SAXS profiles. We experimentally confirmed that the presence of SRA molecules mitigated the piling of calcium-silicate hydrate (C-S-H) sheets, which could be monitored by the increase in the thickness of the disc, representing the agglomeration of C-S-H sheets. In addition, the basal spacing of C-S-H did not change during the drying. By contrast, the diameter of the discs monotonically decreased and showed a similar trend to that of samples lacking SRA. Based on these findings, we concluded that SRA molecules were on the surface of the C-S-H sheets and mitigated the piling, facilitating water removal from the C-S-H agglomeration in the RH range of 80–40%.

36 MATERIALS SCIENCE↗