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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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NASA NTRS1989

The infrared emission bands. II - A spatial and spectral study of the Orion bar

The 3-13 micron emission of the Orion Bar is spectroscopically and spatially studied. There are three emission components, one from 'classical' dust that accounts for the bulk of the emission longward of 20 microns, a second one from large amorphous carbon grains or polycyclic aromatic hydrocarbon (PAH) clusters accounting for the broad features, and a third from PAH molecules that accounts for the sharp bands. The 3.3 and 11.3 micron features, which are due to C-H modes, are well correlated spatially, while the 7.7 micron band, due to C=C modes, has a different distribution than the 3.3 and 11.1 micron bands. It is concluded that the sharp emission bands arise in the photodissociation transition region between the H II region and the molecular cloud and are not present in the H II region. The broad continuum feature from 11-13 microns is strong in both regions.

Bregman, J. D.↗
NASA NTRS2001

A Spatio-Temporal Approach for Global Validation and Analysis of MODIS Aerosol Products

With the launch of the MODIS sensor on the Terra spacecraft, new data sets of the global distribution and properties of aerosol are being retrieved, and need to be validated and analyzed. A system has been put in place to generate spatial statistics (mean, standard deviation, direction and rate of spatial variation, and spatial correlation coefficient) of the MODIS aerosol parameters over more than 100 validation sites spread around the globe. Corresponding statistics are also computed from temporal subsets of AERONET-derived aerosol data. The means and standard deviations of identical parameters from MOMS and AERONET are compared. Although, their means compare favorably, their standard deviations reveal some influence of surface effects on the MODIS aerosol retrievals over land, especially at low aerosol loading. The direction and rate of spatial variation from MODIS are used to study the spatial distribution of aerosols at various locations either individually or comparatively. This paper introduces the methodology for generating and analyzing the data sets used by the two MODIS aerosol validation papers in this issue.

Ichoku, Charles↗
DOE OSTI2023

Temperature Uncertainty Modeling with Proxy Structural Data as Geostatistical Constraints for Well Siting: An Example Applied to Granite Springs Valley, NV, USA

Utilizing existing temperature and structural information around Granite Springs Valley, Nevada, we build 3D stochastic temperature models with the aim of evaluating the 3D uncertainty of temperature and choosing between candidate exploration well locations . The data used to support the modeling are measured temperatures and structural proxies from 3D geologic modeling, the latter considered "secondary" data. Two stochastic geostatistical techniques are explored for incorporating the structural proxies: cosimulation and local varying mean. With both the cosimulation and local varying mean methods, many equally likely temperature models (i.e., realizations) are produced, from which temperature probability profiles are calculated at candidate well locations. To aid in choosing between the candidate locations, two quantities summarize the temperature probabilities: Vprior and entropy. Vprior quantifies the likelihood for economic temperatures at each candidate location, whereas entropy identifies where new information has the most potential to reduce uncertainty. In general, the cosimulation realizations have smoother spatial structure, and extrapolate high temperatures at candidate locations that are located along the direction of the longest spatial correlation, which are down dip from existing temperature logs. The smooth realizations result in tight temperature probability profiles that are easier to interpret, but they have unrealistic temperature reversals in some locations because the cosimulation technique does not enforce a conductive geothermal gradient as a baseline (i.e., linearly increasing temperature with depth). The local varying mean results produce realizations with more realistic geothermal gradients, with temperatures increasing downward since a depth-temperature relationship is included. However, because they have much noisier spatial nature compared to cosimulation, it is harder to interpret the temperature probability profiles. The different local varying mean results allow the geologist to determine which proxy (e.g., dilation versus distance to fault termination) should be used given the specific geothermal system. In general, Vprior from local varying mean results identify locations that are close to high values for the structural proxies: areas with highe r probabilities for higher temperatures. The entropy results identify where uncertainty is greatest and therefore new drilling information could be most useful. Though these techniques provide useful information, even when applied to areas of sparse data, our comp arison of these two techniques demonstrates the need for new geothermal geostatistics techniques that combine the advantages of these two methods and that are tailored to the spatial uncertainty issues inherent in geothermal exploration.

3D temperature modeling↗
DOE OSTI2026

3D Deep Learning Joint Inversion of Active Seismic Full Waveform and Passive Seismic Traveltime Data for Reservoir Imaging and Uncertainty Quantification

Here, we present deep learning (DL) networks for three-dimensional (3D) joint inversion of active seismic full waveform and passive seismic traveltime data to image reservoirs and their properties and quantify imaging uncertainties. Active seismic full-waveform data can provide high-resolution monitoring images but are collected only intermittently because of their high acquisition cost. In contrast, passive seismic data can be gathered at relatively low cost between regular active surveys, although their imaging quality can be compromised by factors such as low signal-to-noise ratios and limited ray coverage of the target. Although these datasets are routinely acquired together at CO 2 storage sites, their combined inversion within a 3D DL framework has not been previously demonstrated. To our knowledge, this is the first study to address this gap, combining the strength of both data types. For efficient data storage and DL training with large 3D seismic datasets, we use a 3D data matrix in which a random number of passive seismic traveltime data are stored as parabolic envelopes using one-hot encoding and a 3D full-waveform data matrix in which multiple shot gathers are summed. Two network architectures are evaluated: a single-encoder U-Net for single-data type inversion and a dual-encoder U-Net for joint inversion of active and passive seismic data. We also evaluate the single-encoder U-Net for joint inversion by concatenating full-waveform data and traveltime data. We propose a systematic approach for selecting an optimal dropout rate that balances regularization during training and Monte Carlo dropout-based uncertainty quantification during prediction by examining the correlation coefficient between standard deviation and prediction error, along with the training misfit, across a range of dropout rates. 3D DL inversion experiments include five different network configurations, with evaluations under ideal, noisy and dropout-enabled conditions. Both model and data uncertainties are assessed, as well as their combined effects. Across all conditions, the networks consistently predict accurate CO 2 saturation models with low prediction errors, such as a structural similarity index of 0.993 and CO 2 difference of 1.1%. Uncertainty estimates show strong spatial correlation with prediction errors, confirming the effectiveness of the proposed dropout selection approach. The results demonstrate that our DL approach, utilizing compact data representations and appropriate uncertainty quantification, yields accurate subsurface images under various inversion conditions and provides valuable insights into the reliability of predictions.

Um, Evan Schankee [Lawrence Berkeley National Labo↗
DOE OSTI2023

Temperature uncertainty modelling with proxy structural data as geostatistical constraints for well siting: an example applied to Granite Springs Valley, NV, USA

Utilizing existing temperature and structural geology information around Granite Springs Valley, Nevada, we build 3D stochastic temperature models with the aims of evaluating the 3D uncertainty of temperature and choosing between candidate exploration well locations. The data used to support the modelling are measured temperatures and structural proxies from 3D geologic modelling (distance to fault, distance to fault intersections and terminations, Coulomb stress change and dilation tendency), the latter considered ‘secondary’ data. Two stochastic geostatistical techniques are explored for incorporating the structural proxies: cosimulation and local varying mean. With both the cosimulation and local varying mean methods, many equally-likely temperature models (i.e. realizations) are produced, from which temperature probability profiles are calculated at candidate well locations. To aid in choosing between the candidate locations, two quantities summarize the temperature probabilities: V prior and entropy. V prior quantifies the likelihood for economic temperatures at each candidate location, whereas entropy identifies where new information has the most potential to reduce uncertainty. In general, the cosimulation realizations have smoother spatial structure, and extrapolate high temperatures at candidate locations that are located along the direction of the longest spatial correlation, which are down dip from existing temperature logs. The smooth realizations result in tight temperature probability profiles that are easier to interpret, but they have unrealistic temperature reversals in some locations because of the dipping ellipsoid shape created and that the cosimulation technique does not enforce a conductive geothermal gradient as a baseline (i.e. linearly increasing temperature with depth). The local varying mean results produce realizations with more realistic geothermal gradients, with temperatures increasing downward since a depth-temperature relationship is included. However, because they have much noisier spatial nature compared to cosimulation, it is harder to interpret the temperature probability profiles. The different local varying mean results allow the geologist to determine which proxy (e.g. dilation v. distance to fault termination) should be used given the specific geothermal system. In general, V prior from local varying mean results identify locations that are close to high values for the structural proxies: areas with higher probabilities for higher temperatures. The entropy results identify where uncertainty is greatest and therefore new drilling information could be most useful. Though these techniques provide useful information, even when applied to areas of sparse data, our comparison of these two techniques demonstrates the need for new geothermal geostatistics techniques that combine the advantages of these two methods and that are tailored to the spatial uncertainty issues inherent in geothermal exploration.

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

A spatially regularized detector for emergent/re-emergent disease outbreaks

Early detection of outbreaks caused by emergent pathogens, using epidemiological surveillance data i.e., daily case counts, is difficult. This is because the data tend to be noisy during the early epoch of the outbreak. In contrast, the spread-rate of the disease tends to be well-behaved, as it depends only on the mixing patterns of the population and the characteristics of the pathogen, neither of which behave erratically in space-time. In this report, we explore whether the spread-rate can be used for epidemiological surveillance, conditional on case count data. Estimating the spread-rate from case count data allows us to exploit exogenous information, e.g., incubation period distributions etc., which can considerably smooth out any erratic temporal behavior. Further, epidemiological dynamics are spatially correlated, and if case counts are available for multiple areal units e.g., counties, these correlations could potentially be used to suppress noise in the early epoch data. These exogenous information and structure are not exploited by conventional syndromic surveillance detectors to extract a well-behaved latent variable for monitoring purposes. The technical challenge lies in the estimation of the spread-rate field jointly over a collection of areal units; further, the spread-rate varies over time. We develop a method based on mean-field variational inference to approximately estimate the spread-rate field, using a Gaussian Random Field Model for spatial regularization. The method is tested on the estimation of spread-rate in the thirty-three counties of New Mexico and detect the arrival of the Fall 2020 COVID-19 wave in September 2020. We find that the method is scalable, but underestimates the uncertainty in the estimated spread-rate field. We detect the arrival of the Fall 2020 wave a week ahead of conventional syndromic surveillance algorithms, but our simplistic detection algorithm, based on simple anomaly detection, suffers from a high false positive rate, similar to conventional detectors.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2018

Examining Dense Data Usage near the Regions with Severe Storms in All-Sky Microwave Radiance Data Assimilation and Impacts on GEOS Hurricane Analyses

Many numerical weather prediction (NWP) centers assimilate radiances affected by clouds and precipitation from microwave sensors, with the expectation that these data can provide critical constraints on meteorological parameters in dynamically sensitive regions to make significant impacts on forecast accuracy for precipitation. The Global Modeling and Assimilation Office (GMAO) at NASA Goddard Space Flight Center assimilates all-sky microwave radiance data from various microwave sensors such as all-sky GPM Microwave Imager (GMI) radiance in the Goddard Earth Observing System (GEOS) atmospheric data assimilation system (ADAS), which includes the GEOS atmospheric model, the Gridpoint Statistical Interpolation (GSI) atmospheric analysis system, and the Goddard Aerosol Assimilation System (GAAS). So far, most of NWP centers apply same large data thinning distances, that are used in clear-sky radiance data to avoid correlated observation errors, to all-sky microwave radiance data. For example, NASA GMAO is applying 145 km thinning distances for most of satellite radiance data including microwave radiance data in which all-sky approach is implemented. Even with these coarse observation data usage in all-sky assimilation approach, noticeable positive impacts from all-sky microwave data on hurricane track forecasts were identified in GEOS-5 system. The motivation of this study is based on the dynamic thinning distance method developed in our all-sky framework to use of denser data in cloudy and precipitating regions due to relatively small spatial correlations of observation errors. To investigate the benefits of all-sky microwave radiance on hurricane forecasts, several hurricane cases selected between 2016-2017 are examined. The dynamic thinning distance method is utilized in our all-sky approach to understand the sources and mechanisms to explain the benefits of all-sky microwave radiance data from various microwave radiance sensors like Advanced Microwave Sounder Unit (AMSU-A), Microwave Humidity Sounder (MHS), and GMI on GEOS-5 analyses and forecasts of various hurricanes.

Kim, Min-Jeong↗
DOE OSTI2021

A physiological signal derived from sun-induced chlorophyll fluorescence quantifies crop physiological response to environmental stresses in the U.S. Corn Belt

Sun-induced chlorophyll fluorescence (SIF) measurements have shown unique potential for quantifying plant physiological stress. However, recent investigations found canopy structure and radiation largely control SIF, and physiological relevance of SIF remains yet to be fully understood. This study aims to evaluate whether the SIF-derived physiological signal improves quantification of crop responses to environmental stresses, by analyzing data at three different spatial scales within the U.S. Corn Belt, i.e. experiment plot, field, and regional scales, where ground-based portable, stationary and space-borne hyperspectral sensing systems are used, respectively. We found that, when controlling for variations in incoming radiation and canopy structure, crop SIF signals can be decomposed into non-physiological (i.e. canopy structure and radiation, 60% ~ 82%) and physiological information (i.e. physiological SIF yield, Φ F , 17% ~ 31%), which confirms the contribution of physiological variation to SIF. We further evaluated whether Φ F indicated plant responses under high-temperature and high vapor pressure deficit (VPD) stresses. The plot-scale data showed that Φ F responded to the proxy for physiological stress (partial correlation coefficient, r p = 0.40, p < 0.001) while non-physiological signals of SIF did not respond ( p > 0.1). The field-scale Φ F data showed water deficit stress from the comparison between irrigated and rainfed fields, and Φ F was positively correlated with canopy-scale stomatal conductance, a reliable indicator of plant physiological condition (correlation coefficient r = 0.60 and 0.56 for an irrigated and rainfed sites, respectively). The regional-scale data showed Φ F was more strongly correlated spatially with air temperature and VPD ( r = 0.23 and 0.39) than SIF ( r = 0.11 and 0.34) for the U.S. Corn Belt. The lines of evidence suggested that Φ F reflects crop physiological responses to environmental stresses with greater sensitivity to stress factors than SIF, and the stress quantification capability of Φ F is spatially scalable. Utilizing Φ F for physiological investigations will contribute to improve our understanding of vegetation responses to high-temperature and high-VPD stresses.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Spatial and temporal prediction of radiation dose rates near Fukushima Daiichi Nuclear Power Plant

In this paper, we have developed a methodology to estimate the spatiotemporal distribution of radiation air dose rates around the Fukushima Daiichi Nuclear Power Plant (FDNPP). In our exploratory data analysis, we found that (1) the temporal evolution of dose rates is composed of a log-linear decay trend and fluctuations of air dose rates that are spatially correlated among adjacent monitoring posts; and (2) the slope of the log-linear environmental decay trend can be represented as a function of the apparent initial dose rates, coordinate position, land-use type, and soil type. From these observations, we first estimated the log-linear decay trend at each location based on these predictors, using the random forest method. We then developed a modified Kalman filter coupled with a Gaussian process model to estimate the dose-rate time series at a given location and time. We applied this method to the Fukushima evacuation zone (as of March 2017), which included 17 monitoring post locations (with monitoring datasets collected between 2014 and 2018) and generated a time series of dose-rate maps. Our results show that this approach allows us to produce accurate spatial and temporal predictions of radiation dose-rate maps using limited spatiotemporal measurements.

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS1993

Interannual Sea Level Variations in the Tropical Indian Ocean from Geosat and Shallow Water Simulations

Sea level variations of the Indian Ocean north of 20 deg S are analyzed from Geosat satellite altimeter data over April 1985-September 1989. These variations are compared and interpreted with numerical simulations derived from a reduced gravity model forced by FSU observed winds over the same period. After decomposition into complex empirical orthogonal functions, the low-frequency anomalies are described by the first two modes for observations as well as for simulations. The sums of the two modes contain 34% and 40% of the observed and simulated variances, respectively. Averaged over the basin, the observed and simulated sea level changes are correlated by 0.92 over 1985-1988. The strongest change happens during the El Ninio 1986-1987: between winter 1986 and summer 1987 the basin-averaged sea level rises by approx. 1 cm. These low-frequency variations can partly be explained by changes in the Sverdrup circulation. The southern tropical Indian Ocean between 1O deg and 20 deg S is the domain where those changes are strongest: the averaged sea level rises by approx. 4.5 cm between winter 1986 and winter 1987. There, the signal propagates southwestward across the basin at a speed similar to free Rossby waves. Sensitivity of observed anomalies is examined over 1987-1988, with different orbit ephemeris, tropospheric corrections, and error reduction processes. The uncertainty of the basin-averaged sea level estimates is mostly due to the way the orbit error is reduced and reaches approx. 1 cm. Nonetheless, spatial correlation is good between the various observations and better than between observations and simulations. Sensitivity of simulated anomalies to the wind uncertainty, examined with Former Soviet Union (FSU) and European Center for Medium-Range Weather Forecasting (ECMWF) forcings over 1985-1988, shows that the variance of the simulations driven by ECMWF is 52% smaller, as FSU winds are stronger than ECMWF. Results show that the wind strength also affects the dynamic response of the ocean: anomalies propagate westward across the basin more than twice as fast with FSU than with ECMWF. It is found that the discrepancy is larger between ECMWF and FSU simulations than between observations and FSU simulations.

Perigaud, Claire↗
NASA NTRS2019

Measuring Metapopulation Characteristics of the Southeastern Beach Mouse on Kennedy Space Center using a Dynamic Habitat Occupancy Approach

The Cape Canaveral Barrier Island Complex (CCBIC) represents the largest (72 km) continuous coastal habitat supporting the core population of the threatened southeastern beach mouse (Peromyscus polionotus niveiventris) in Florida. Despite protection throughout the subspecies’ remaining range, storm activity during the past two decades has de-stabilized coastal dune and coastal strand habitat required for beach mouse survival. Our long-term goal is to provide information to the management process to ensure a sustainable population on the CCBIC in light of sea-level rise, extreme storm events, and continued land development supporting the multi-user spaceport.Because beach mice populations are affected by storms (hurricanes, tropical storms, nor’easters), it is important to understand the species-habitat relations during periods with and without storm impacts. Conventional wisdom is that coastal dune and coastal strand are the preferred habitats, but coastal scrub habitat may be important because it is less affected by storm impacts (e.g., overwash, escarpment, sand deposition, etc.) and thus may serve as a refugia. In addition, genetic studies have shown some evidence for reduced dispersal between regions on CCBIC (Kalkvik et al., 2012; Zimmerman et al., 2015). We compared site occupancy dynamics for coastal dune, coastal strand, and coastal scrub habitat over three quarters (seasons) and determined the pattern of spatial correlation in habitat occupancy dynamics for locations at a range of distances in coastal dune, coastal strand, and coastal scrub habitats along the Kennedy Space Center (KSC) coastline (Figures1 and 2). Although habitat occupancy is very useful for understanding species-habitat relationships,in its simplest form it ignores differences in abundance between sites. Because information on abundance may inform management efforts and provide knowledge regarding status of the population, we tested measuring abundance state based on the number of detections in tracking tubes. Small mammal populations often fluctuate in a cyclic manner over time. These fluctuations make populations more susceptible to extinction and make trend detection more difficult. Efficient methods of measuring abundance across time and space are needed for monitoring trends.The purpose of this project was to:1.Estimate southeastern beach mouse habitat occupancy parameters in coastal dune, coastal strand, and coastal scrub habitats using a combination of tracking tubes and traps; 2.Model the spatial relationships of the effect of habitat (coastal dune, coastal strand, and coastal scrub) on parameters as a function of distance; and 3.Compare the reliability and efficiency of our survey methods and evaluate the potential to develop an abundance index.

Eric Douglas Stolen↗
DOE OSTI2021

A Systematic Interpretation of Subsurface Proppant Concentration from Drilling Mud Returns: Case Study from Hydraulic Fracturing Test Site (HFTS-2) in Delaware Basin

The aim of this study is generation and validation of a proppant log using analysis of drilling mud returns for child wells. Proppant log provides qualitative as well as quantitative insights into spatial distribution of proppant sand particles from prior stimulation of parent wells. While the basic methodology was developed and formalized during analysis of material collected from through fracture cores at Hydraulic Fracturing Test Site in Midland Basin (HFTS – 1), the test wells at HFTS – 2 in the neighboring Delaware Basin allowed the opportunity to validate the workflow on actual mud return samples from subsurface. As a child well is being drilled, periodic mud return samples are collected at the rig site and preserved for analysis. The workflow involves systematic cleaning of the samples including various steps such as washing, drying and segregation of samples into relevant size fractions of interest (< Mesh 20) based on specifications of pumped sand during stimulation of the parent well. Clean samples are imaged using high resolution transparency scanning. Scan images are then systematically analyzed for particles of interest using computer vision techniques. Sample counts are further validated using elemental analysis of smaller sub-samples at various depths of interest. This step is necessary to isolate proppant versus other naturally occurring minerals such as sulphates and carbonates which show similar optical properties. We successfully correlated proppant distribution against the existing parent well and validated propped versus relatively un-propped zones for a child well at the test site. The advantage of testing the proppant log concept at the HFTS – 2 site is the plethora of additional diagnostic data that is available to validate our primary observations. We can correlate spatial proppant distribution against variability in stimulation response based on independent observations such as image logs, microseismic attributes as well as DAS response, all of which tend to corroborate one another. One of our significant successes was being able to describe varying degrees of impact of the parent well along the lateral length of a stimulated child well. Our workflow represents a systematic and one-of-a-kind interpretation of spatial proppant distribution while drilling child wells. This provides unique opportunities to better understand the current state of the Downloaded from http://onepetro.org/URTECONF/proceedings-pdf/21URTC/2-21URTC/D021S031R003/2477415/urtec-2021-5189-ms.pdf/1 by Carol Worster on 28 February 2022 URTeC 5189 2 reservoir being targeted including zones which are likely more drained relative to others and how the planned completion of the child well can be improved. Lastly, this log can be useful is validating optimal well spacing in relatively new fields under development.

58 GEOSCIENCES↗
NASA NTRS1993

Observations on the long-period variability of the Gulf Stream downstream of Cape Hatteras

To examine the long-period variability of the Gulf Stream, sea level residuals relative to a 2-year mean sea level in the Gulf Stream downstream of Cape Hatteras (between 75 deg W and 60 deg W longitude) are used. Residuals, as derived from Geosat altimetry between November 1986 and December 1988, were gridded in space and time at a temporal resolution of 10 days and spatial resolution of 1/4 deg. Complex empirical orthogonal function (CEOF) analysis was applied to the data set to extract the spatially correlated signal with the original data subsampled to 1/2 deg. In addition to determining the space-time scales and propagation characterisitics of the different modes, wavenumber-frequency spectral techniques were used to separate the variability into propagating and stationary components. The CEOF technique applied to the data set indicated that the first four CEOF modes accounted for 60% of the variability and were found to be above the noise leve 99% of the time. CEOF 1 was associated with westward propagation at 5 km/d at a wavelength of 2000 km and eastward propagation at 1-2 km/d centered at a 500-km wavelength. This first CEOF is in good agreement with thin-jet equivalent barotropic models which predict westward propagation for wavelengths greater than 1130 km. A deflection of the wavelike pattern at 65 deg W also indicates a possible topographic effect. A simple scaling of the effect of topography indicates that for length scales longer than the internal Rossby radius of deformation, the topographic term is at least of the same order of magnitude as the beta effect. The second CEOF was more broadbanded in wavenumber space, with eastward propagation occurring in a wavenumber-frequency band between 300 and 1400 km and 0.5 and 2.0 cycles/yr. The third CEOF is similar in structure to the first, but with less energy. CEOF 4 was clearly identifiable with higher frequencies than the first three with westward propagation at 4 km/d. The spatial location of this mode along with the westward propagation indicates possible influences from eddy-stream interactions. Thus topography, Rossby wave dynamics and eddy-stream interactions all appear to have a significant role in determining the space-time scales and propagation properties of the long-period response of sea level in the Gulf Stream.

Vazquez, Jorge↗
NASA NTRS2018

Maps of Tethys' Thermophysical Properties

On 11th April 2015 Cassini's Composite Infrared Spectrometer (CIRS) made a series of observations of Tethys’ daytime anti-Saturn hemisphere over a nine-hour time period. During this time the sub-spacecraft position was remarkably stable (0.3° S to 3.9° S; 153.2° W to 221.8° W), and so these observations provide unprecedented coverage of diurnal temperature variations on Tethys’ anti-Saturn hemisphere. In 2012 a thermal anomaly was discovered at low latitudes on Tethys’ leading hemisphere; it appears cooler during the day and warmer at night than its surroundings (Howett et al., 2012) and is spatially correlated with a decrease in the IR3/UV3 visible color ratio (Schenk et al., 2011). The cause of this anomaly is believed to be surface alteration by high-energy electrons, which preferentially bombard low-latitudes of Tethys’ leading hemisphere (Schenk et al., 2011; Howett et al., 2012; Paranicas et al. 2014; Schaible et al., 2017). The thermal anomaly was quickly dubbed “Pac-Man” due to its resemblance to the 1980s video game icon. We use these daytime 2015 CIRS data, along with two sets of nighttime CIRS observations of Tethys (from 27 June 2007 and 17 August 2015) to make maps of bolometric Bond albedo and thermal inertia variations across the anti-Saturn hemisphere of Tethys (including the edge of its Pac-Man region). These maps confirm the presence of the Pac-Man thermal anomaly and show that while Tethys’ bolometric Bond albedo varies negligibly outside and inside the anomaly (0.69 plus or minus 0.02 inside, compared to 0.71 plus or minus 0.04 outside) the thermal inertia varies dramatically (29 plus or minus 10 J m−2 K−1 s−1/2 inside, compared to 9 plus or minus 4 J m−2 K−1 s−1/2 outside). These thermal inertias are in keeping with previously published values: 25 plus or minus 3 J m−2 K−1 s−1/2 inside, and 5 ± 1 J m−2 K−1 s−1/2 outside the anomaly (Howett et al., 2012). A detailed analysis shows that on smaller spatial-scales the bolometric Bond albedo does vary: increasing to a peak value at 180° W. For longitudes between approximately 100° W and approximately 160° W the thermal inertia increases from northern to southern latitudes, while the reverse is true for bolometric Bond albedo. The thermal inertia on Tethys generally increases towards the center of its leading hemisphere but also displays other notable small-scale variations. These thermal inertia and bolometric Bond albedo variations are perhaps due to differences in competing surface modification by E ring grains and high-energy electrons which both bombard Tethys’ leading hemisphere (but in different ways). A comparison between the observed temperatures and our best thermal model fits shows notable discrepancies in the morning warming curve, which may provide evidence of regional variations in surface roughness effects, perhaps again due to variations in surface alteration mechanisms.

Howett, C. J. A.↗
DOE OSTI2020

Three dimensional cluster analysis for atom probe tomography using Ripley’s K-function and machine learning

The size and structure of spatial molecular and atomic clustering can significantly impact material properties and is therefore important to accurately quantify. Ripley’s K-function (K(r)), a measure of spatial correlation, can be used to perform such quantification when the material system of interest can be represented as a marked point pattern. This work demonstrates how machine learning models based on K (r)-derived metrics can accurately estimate cluster size and intra-cluster density in simulated three dimensional (3D) point patterns containing spherical clusters of varying size; over 90% of model estimates for cluster size and intra-cluster density fall within 11% and 18% error of the true values, respectively. These K (r)-based size and density estimates are then applied to an experimental APT reconstruction to characterize MgZn clusters in a 7000 series aluminum alloy. Here we find that the estimates are more accurate, consistent, and robust to user interaction than estimates from the popular maximum separation algorithm. Using K (r) and machine learning to measure clustering is an accurate and repeatable way to quantify this important material attribute.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Deactivation of Cu-Exchanged Automotive-Emission NH 3 -SCR Catalysts Elucidated with Nanoscale Resolution Using Scanning Transmission X-ray Microscopy

To gain insight into the underlying mechanisms of catalyst durability for the selective catalytic reduction (SCR) of NO x with an ammonia reductant, we employed scanning transmission X-ray microscopy (STXM) to study Cu-exchanged zeolites with the CHA and MFI framework structures before and after simulated 135 000-mile aging. X-ray absorption near-edge structure (XANES) measurements were performed at the Al K- and Cu L-edges. The local environment of framework Al, the oxidation state of Cu, and geometric changes were analyzed, showing a multi-factor-induced catalytic deactivation. In Cu-exchanged MFI, a transformation of Cu II to Cu I and Cu x O y was observed. We also found a spatial correlation between extra-framework Al and deactivated Cu species near the surface of the zeolite as well as a weak positive correlation between the amount of CuI and tri-coordinated Al. By inspecting both Al and Cu in fresh and aged Cu-exchanged zeolites, we conclude that the importance of the preservation of isolated Cu II sites trumps that of Brønsted acid sites for NH 3 -SCR activity.

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

A low-input strategy for chromium removal from industrial stormwater using peat sorbent

Low-cost and low-input water treatment systems are important for industrial stormwater remediation. Here we examine a flow-through reactor treatment installation where water exceeds the allowable maximum concentration for drinking water in multiple metals (e.g., chromium [Cr], cadmium [Cd], zinc [Zn]) prior to treatment. Specifically, we seek to understand why Cr attenuated in the reactors is not leachable by identifying the specific chemical form of Cr and dominant mechanisms promoting sequestration in the reactors. Total solid-phase Cr concentration in the peat media ranged from 50 to 150 mg/kg after 1 yr of exposure to stormwater to 300 to 900 mg/kg after 3.5 yr. X-ray fluorescence mapping images show Cr, iron (Fe), and Zn spatially correlated over a scale of 10 μm to 5 mm. Chromium rinds form on the edges of peat particles as Cr accumulates. Chromium and Fe K-edge X-ray absorption near edge structure spectroscopy reveal chromium predominately in the 3+ oxidation state with lesser amounts of elemental Cr. We propose the primary means of chromium attenuation in the reactors is precipitation as Cr-Fe hydroxides combined with trivalent Cr adsorption onto peat surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Spatially Resolved Raman Spectroscopy of Thin Carbon Interphase in SiC Ceramic Matrix Composites

A dedicated analysis method is presented to extract the Raman spectrum of an interphase layer thinner than the laser spot size. We focused on spatial correlations between the contrast of optical micrographs and Raman hyperspectral data to predict the constituents of the mixed spectra measured near the interphase. By employing a mapping step size of 0.1 μm, the Raman spectrum of approximately 0.3-μm-thick carbon interphase in a SiC fiber-reinforced SiC matrix composite was extracted from data acquired with a theoretical spot size of about 0.7 μm. Notably, conventional chemometrics procedures were unable to isolate the interphase signal, instead producing a spectrum representing a mixture of interphase and matrix. This study used another composite with approximately 0.9-μm-thick interphase to validate the analysis method, enabling direct measurement of the interphase spectrum. The proposed Raman analysis method has advantages in specimen volume and turnaround time compared to traditional characterization methods, such as transmission electron microscopy. In conclusion, this study also evaluates the applicability of the analysis method to different composite materials and identifies key requirements of the measurements, including the ratio of interphase thickness to spot size and the homogeneity of the surrounding matrix.

ceramic matrix composite↗