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NASA NTRS2005

Large-Scale NASA Science Applications on the Columbia Supercluster

Columbia, NASA's newest 61 teraflops supercomputer that became operational late last year, is a highly integrated Altix cluster of 10,240 processors, and was named to honor the crew of the Space Shuttle lost in early 2003. Constructed in just four months, Columbia increased NASA's computing capability ten-fold, and revitalized the Agency's high-end computing efforts. Significant cutting-edge science and engineering simulations in the areas of space and Earth sciences, as well as aeronautics and space operations, are already occurring on this largest operational Linux supercomputer, demonstrating its capacity and capability to accelerate NASA's space exploration vision. The presentation will describe how an integrated environment consisting not only of next-generation systems, but also modeling and simulation, high-speed networking, parallel performance optimization, and advanced data analysis and visualization, is being used to reduce design cycle time, accelerate scientific discovery, conduct parametric analysis of multiple scenarios, and enhance safety during the life cycle of NASA missions. The talk will conclude by discussing how NAS partnered with various NASA centers, other government agencies, computer industry, and academia, to create a national resource in large-scale modeling and simulation.

Brooks, Walter↗

NASA NTRS1994

Globular cluster photometry with the Hubble Space Telescope. 2: U, V, and I measurements of M15

The projected density distribution of resolved stars near the center of M15 is shown to be consistent with either a power-law cusp N(r) approximately r(exp alpha), with alpha approximately -0.85 +/- 0.2, or with a King model with a core of radius approximately less than 2 sec. The inferred slope is in agreement with the theoretical value, alpha = -0.75, calculated by Bahcall and Wolf for the distribution of equal-mass stars surrounding a massive black hole and is also consistent with the radial profile expected from core collapse without a central black hole. The object AC 214 is a candidate for the central density cusp. Analysis of Monte Carlo simulations of the diffuse light indicates that, using current analysis techniques and available data, the residual light is not a reliable indicator of the true density distribution. This is contrary to earlier work. Photometric measurements in V and I of more than 5 x 10(exp 3) stars (and in U, V, and I of approximately greater than 1500 stars) are used to construct color-magnitude diagrams in the central 1 min of M15. Fourteen blue straggler candidates are identified in the inner 20 sec. The central color gradient noticed by previous researchers is caused by a central depletion of bright red giant stars rather than an excess of blue stragglers or blue horizontal branch stars.

Yanny, Brian↗

DOE OSTI2025

Real-time Object Bounding in LiDAR Data With Computer Vision

The Multimodal Measurement System is a roadside radiation measurement testbed used to detect radiation sources in passing vehicles. It works by combining sensor signals from various modalities to produce a thorough scan of the source. A LiDAR sensor is used to measure the dimensions of the vehicle and provide a velocity estimate. However, the current LiDAR setup uses propriety software for which the source code is unavailable and cannot be updated to improve performance. Therefore, it is imperative to the accuracy of the analysis to create a custom vehicle detection that can return the dimensions and velocity of passing vehicles in real time. This new custom detection is written in C++ using the PointCloud Library, which keeps it lightweight. It also utilizes Docker and the Robot Operating System, which allows the versatility of running both on a small computer or the Lawrence Livermore National Laboratory cluster while utilizing different models of LiDAR sensors. The custom detection outperforms the current detection model, which increases the accuracy of radiation source detection.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2001

Joint Characterization of Vegetation by Satellite Observations from Visible to Microwave Wavelengths - A Sensitivity Analysis

This study presents an evaluation and comparison of visible, near-infrared, passive, and active microwave observations for vegetation characterization on a global basis for a year, with spatial resolution compatible with climatological studies. Visible and near-infrared observations along with the Normalized Difference Vegetation Index come from the Advanced Very High Resolution Radiometer. An atlas of monthly mean microwave land surface emissivities from 19 to 85 GHz has been calculated from the Special Sensor Microwave/Imager for a year, suppressing the atmospheric problems encountered with the use of simple channel combinations. The active microwave measurements are provided by the ERS-1 scatterometer at 5.25 GHz. The capacity to discriminate between vegetation types and to detect the vegetation phenology is assessed in the context of a vegetation classification obtained from in situ observations. A clustering technique derived from the Kohonen topological maps is used to merge the three data sets and interpret their relative variations. NDVI varies with vegetation density but is not very sensitive in semiarid environments and in forested areas. Spurious seasonal cycles and large spatial variability in several areas suggest that atmospheric contamination and/or solar zenith angle drift still affect the NDVI.

NORMALIZED DIFFERENCE VEGETATIVE INDEX↗

NASA NTRS2007

Chromosome Aberrations in Human Epithelial Cells Exposed Los Alamos High-Energy Secondary Neutrons: M-BAND Analysis

High-energy secondary neutrons, produced by the interaction of galactic cosmic rays (GCR) with the atmosphere, spacecraft structure and planetary surfaces, contribute a significant fraction to the dose equivalent radiation measurement in crew members and passengers of commercial aviation travel as well as astronauts in space missions. The Los Alamos Nuclear Science Center (LANSCE) neutron facility's 30L beam line (4FP30L-A/ICE House) is known to generate neutrons that simulate the secondary neutron spectrum of the Earth's atmosphere at high altitude. The neutron spectrum is also similar to that measured onboard spacecrafts like the MIR and the International Space Station (ISS). To evaluate the biological damage, we exposed human epithelial cells in vitro to the LANSCE neutron beams with an entrance dose rate of 2.5 cGy/hr, and studied the induction of chromosome aberrations that were identified with multicolor-banding in situ hybridization (mBAND) technique. With this technique, individually painted chromosomal bands on one chromosome allowed the identification of inter-chromosomal aberrations (translocation to unpainted chromosomes) and intra-chromosomal aberrations (inversions and deletions within a single painted chromosome). Compared to our previous results with gamma-rays and 600 MeV/nucleon Fe ions of high dose rate at NSRL (NASA Space Radiation Laboratory at Brookhaven National Laboratory), the neutron data from the LANSCE experiments showed significantly higher frequency of chromosome aberrations. However, detailed analysis of the inversion type revealed that all of the three radiation types in the study induced a low incidence of simple inversions. Most of the inversions in gamma-ray irradiated samples were accompanied by other types of intrachromosomal aberrations but few inversions were accompanied by interchromosomal aberrations. In contrast, neutrons and Fe ions induced a significant fraction of inversions that involved complex rearrangements of both inter- and intrachromosome exchanges. The distribution of damage sites on chromosome 3 was also compared for different radiation types. The breakpoints were randomly localized on chromosome 3 with neutrons and Fe ions exposure, whereas non-random distribution with clustering breakpoints was observed with gamma-rays exposure. The specific fingerprint of neutron radiations on chromosomal aberrations will be discussed.

Hada, M.↗

DOE OSTI2022

Physics-Informed Sparse Gaussian Process for Probabilistic Stability Analysis of Large-Scale Power System with Dynamic PVs and Loads

This work proposes a physics-informed sparse Gaussian process (SGP) for probabilistic stability assessment of large-scale power systems in the presence of uncertain dynamic PVs and loads. The differential and algebraic equations considering uncertainties from dynamic PVs and loads are reformulated to a nonlinear mapping relationship that allows the application of SGP. Thanks to the nonparametric characteristic of Gaussian process, the proposed framework does not require distributions of uncertain inputs and this distinguishes it from existing approaches. As the original Gaussian process is not scalable to large-scale systems with high dimensional uncertain inputs, this paper develops the SGP with a stochastic variational inference technique. It leads to approximately two orders of complex reduction. A data pre-processing step is also introduced to tackle the coexistence of stable and unstable cases by sample clustering and constructing separate SGPs. The probabilistic transient stability index is analyzed to assess system stability under different uncertain dynamics loads and PVs. Comparisons are performed with the sampling-based, the polynomial chaos expansion-based, and traditional Gaussian process-based methods on the modified IEEE 118-bus and Texas 2000-bus systems under various scenarios, including different levels of uncertainties and the existence of nonlinear correlations among dynamic PVs. The impacts of data quality and quantity issues are also investigated. It is shown that the proposed SGP achieves significantly improved computational efficiency while maintaining high accuracy with a limited number of data.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS2012

3D Drop Size Distribution Extrapolation Algorithm Using a Single Disdrometer

Determining the Z-R relationship (where Z is the radar reflectivity factor and R is rainfall rate) from disdrometer data has been and is a common goal of cloud physicists and radar meteorology researchers. The usefulness of this quantity has traditionally been limited since radar represents a volume measurement, while a disdrometer corresponds to a point measurement. To solve that problem, a 3D-DSD (drop-size distribution) method of determining an equivalent 3D Z-R was developed at the University of Central Florida and tested at the Kennedy Space Center, FL. Unfortunately, that method required a minimum of three disdrometers clustered together within a microscale network (.1-km separation). Since most commercial disdrometers used by the radar meteorology/cloud physics community are high-cost instruments, three disdrometers located within a microscale area is generally not a practical strategy due to the limitations of these kinds of research budgets. A relatively simple modification to the 3D-DSD algorithm provides an estimate of the 3D-DSD and therefore, a 3D Z-R measurement using a single disdrometer. The basis of the horizontal extrapolation is mass conservation of a drop size increment, employing the mass conservation equation. For vertical extrapolation, convolution of a drop size increment using raindrop terminal velocity is used. Together, these two independent extrapolation techniques provide a complete 3DDSD estimate in a volume around and above a single disdrometer. The estimation error is lowest along a vertical plane intersecting the disdrometer position in the direction of wind advection. This work demonstrates that multiple sensors are not required for successful implementation of the 3D interpolation/extrapolation algorithm. This is a great benefit since it is seldom that multiple sensors in the required spatial arrangement are available for this type of analysis. The original software (developed at the University of Central Florida, 1998.- 2000) has also been modified to read standardized disdrometer data format (Joss-Waldvogel format). Other modifications to the software involve accounting for vertical ambient wind motion, as well as evaporation of the raindrop during its flight time.

Lane, John↗

NASA NTRS2020

Cluster Analysis of Thermal Icequakes Using the Seismometer to Investigate Ice and Ocean Structure (SIIOS): Implications for Ocean World Seismology

Ocean Worlds are of high interest to the planetary community due to the potential habitability of their subsurface oceans. Over the next few decades several missions will be sent to ocean worlds including the Europa Clipper, Dragonfly, and possibly a Europa lander. The Dragonfly and Europa lander missions will carry seismic payloads tasked with detecting and locating seismic sources. The Seismometer to Investigate Ice and Ocean Structure (SIIOS) is a NASA PSTAR funded project that investigates ocean world seismology using terrestrial analogs. The goals of the SIIOS experiment include quantitatively comparing flight-candidate seismometers to traditional instruments, comparing single-station approaches to a small-aperture array, and characterizing the local seismic environment of our field sites. Here we present an analysis of detected local events at our field sites at Gulkana Glacier in Alaska and in Northwest Greenland approximately 80 km North of Qaanaaq, Greenland. Both field sites passively recorded data for about two weeks. We deployed our experiment on Gulkana Glacier in September 2017 and in Greenland in June 2018. At Gulkana there was a nearby USGS weather station which recorded wind data. Temperature data was collected using the MERRA satellite. In Greenland we deployed our own weather station to collect temperature and wind data. Gulkana represents a noisier and more active environment. Temperatures fluctuated around 0°C, allowing for surface runoff to occur during the day. The glacier had several moulins, and during deployment we heard several rockfalls from nearby mountains. In addition to the local environment, Gulkana is located close to an active plate boundary (relative to Greenland). This meant that there were more regional events recorded over two weeks, than in Greenland. Greenland’s local environment was also quieter, and less active. Temperatures remained below freezing. The Greenland ice was much thicker than Gulkana (~850 m versus ~100 m) and our stations were above a subglacial lake. Both conditions can reduce event detections from basal motion. Lastly, we encased our Greenland array in an aluminum vault and buried it beneath the surface unlike our array in Gulkana where the instruments were at the surface and covered with plastic bins. The vault further insulated the array from thermal and atmospheric events.

Marusiak, A. G.↗

DOE OSTI2024

Understanding the Influence of Urban Form on the Spatial Pattern of Precipitation

Urban areas are known to modify the spatial pattern of precipitation climatology. Existing observational evidence suggests that precipitation can be enhanced downwind of a city. Among the proposed mechanisms, the thermodynamic and aerodynamic processes in the urban lower atmosphere interact with the meteorological conditions and can play a key role in determining the resulting precipitation patterns. In addition, these processes are influenced by urban form, such as the impervious surface extent. This study aims to unravel how different urban forms impact the spatial patterns of precipitation climatology under different meteorological conditions. We use the Multi-Radar Multi-Sensor quantitative precipitation estimation data products and analyze the hourly precipitation maps for 27 selected cities across the continental United States from the years 2015–2021 summer months. Results show that about 80% of the studied cities exhibit a statistically significant downwind enhancement of precipitation. Additionally, we find that the precipitation pattern tends to be more spatially clustered in intensity under higher wind speed; the location of radial precipitation maxima is located closer to the city center under low background winds but shifts downwind under high wind conditions. The magnitude of downwind precipitation enhancement is highly dependent on wind directions and is positively correlated with the city size for the south, southwest, and west directions. This study presents observational evidence through a cross-city analysis that the urban precipitation pattern can be influenced by the urban modification of atmospheric processes, providing insight into the mechanistic link between future urban land-use change and hydroclimates.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Multiscale Assessment of Caprock Integrity for Geologic Carbon Storage in the Pennsylvanian Farnsworth Unit, Texas, USA

Leakage pathways through caprock lithologies for underground storage of CO2 and/or enhanced oil recovery (EOR) include intrusion into nano-pore mudstones, flow within fractures and faults, and larger-scale sedimentary heterogeneity (e.g., stacked channel deposits). To assess multiscale sealing integrity of the caprock system that overlies the Morrow B sandstone reservoir, Farnsworth Unit (FWU), Texas, USA, we combine pore-to-core observations, laboratory testing, well logging results, and noble gas analysis. A cluster analysis combining gamma ray, compressional slowness, and other logs was combined with caliper responses and triaxial rock mechanics testing to define eleven lithologic classes across the upper Morrow shale and Thirteen Finger limestone caprock units, with estimations of dynamic elastic moduli and fracture breakdown pressures (minimum horizontal stress gradients) for each class. Mercury porosimetry determinations of CO2 column heights in sealing formations yield values exceeding reservoir height. Noble gas profiles provide a “geologic time-integrated” assessment of fluid flow across the reservoir-caprock system, with Morrow B reservoir measurements consistent with decades-long EOR water-flooding, and upper Morrow shale and lower Thirteen Finger limestone values being consistent with long-term geohydrologic isolation. Together, these data suggest an excellent sealing capacity for the FWU and provide limits for injection pressure increases accompanying carbon storage activities.

58 GEOSCIENCES↗

NASA NTRS2004

A Multi-Wavelength Study of the X-Ray Sources in the NGC 5018

The E3 giant elliptical galaxy NGC-5018 was observed with the cxo X-ray Observatory's Advanced CCD Imaging Spectrometer for 30-h on 14 April 2001. Results of analysis of these X-ray data as well as of complementary optical, infrared, and radio data are reported. Seven X-ray point sources, including the nucleus, were detected. If they are intrinsic to NGC-5018, then all six non-nuclear sources have luminosities exceeding 10(exp 39)-ergl in the 0.5-8.0-keV energy band; placing them in the class of Ultra- luminous X-ray sources. Comparison of X-ray source positions to archival Hubble Space Telescope/Wide Field Planetary Camera 2 (hst/WFPC2) images reveal four of the six non-nuclear sources are spatially--coincident with bright, M$(sub V)LA -8.6 mag, objects. These four objects have optical magnitudes and (V-I) colors consistent with globular clusters in NGC-5018. However, one of these objects was observed to vary by siml mag in both V and I between observations taken 28 July 1997 and 04 Feb 1999 indicating this source is a background active galactic nucleus (AGN). The nature of the other three optically-bright objects cannot be determined from the available optical data but all have X-ray-to-optical flux ratios consistent with background AGNs. Strong, unpolarized, radio emission has been detected from another of the optically-bright counterparts. It displays an inverted radio spectrum and is the most absorbed of the seven sources in the X-ray band. It, too, is most readily explained as a background AGN, though alternative explanations cannot be ruled out. Extended X-ray emission is detected within a siml5 arcsec radius of the galaxy center at a luminosity of sim lO(exp 40)-ergl in the X-ray band. Its thermal X-ray spectrum (kT sim0.4-keV) and its spatial coincidence with strong H(alpha) emission are consistent with a hot gas origin. The nucleus itself is a weak X-ray source, LA-5 times 10(exp 39)-ergl, but displays a radio spectrum typical of AGN.

Ghosh, Kajal K.↗

DOE OSTI2021

Relocating microseismicity from downhole monitoring of the Decatur CCS site using a modified double-difference algorithm

SUMMARY The injection of CO2 at the Decatur carbon capture and storage site has generated significant microseismic activity, which occurs in distinct spatial clusters up to approximately 2.2 km from the primary injection well. Accurate and precise event locations are vital for the characterization of the microseismicity to help understand the reservoir response to the CO2 injection, whilst enabling the identification of minor faults and fractures below the resolution of conventional active seismic imaging. However, microseismic monitoring of fluid injection sites, such as Decatur, is often performed using a network of borehole sensors often from a single well. While these downhole sensors have excellent detection capabilities, their poor azimuthal coverage limits the ability to precisely determine event locations. We have developed a modified double-difference relocation algorithm suitable for both 1-D and 3-D velocity models, and which incorporates differential back azimuth observations to allow the benefits of the original double-difference algorithm to be applicable to a downhole microseismic monitoring setting. Applying the modified double-difference algorithm to the microseismicity at Decatur, we have successfully relocated 4293 events. The relocation included over 59 million observations for 757 285 event pairs, split across seven geographic regions. Despite the majority of observations being recorded in only two boreholes, with an almost identical azimuthal coverage, the results have shown to be reliable with significantly reduced residuals and low uncertainties associated with the final locations. We have analysed the residuals in terms of their association with each geographic region, data type, station and individual events, to fully appreciate their influence in the inversion and the fit of the data to the final set of event locations. For each region, the relocated seismicity has become less diffuse with improved clustering, and with newly visible linear features often orientated in a NE–SW direction. These results show the potential improvements that can be made to microseismic event locations recorded by a borehole network with a limited and variable azimuthal distribution.

58 GEOSCIENCES↗

DOE OSTI2023

Subseasonal Representation and Predictability of North American Weather Regimes Using Cluster Analysis

Abstract This study focuses on assessing the representation and predictability of North American weather regimes, which are persistent large-scale atmospheric patterns, in a set of initialized subseasonal reforecasts created using the Community Earth System Model, version 2 (CESM2). The k -means clustering was used to extract four key North American (10°–70°N, 150°–40°W) weather regimes within ERA5 reanalysis, which were used to interpret CESM2 subseasonal forecast performance. Results show that CESM2 can recreate the climatology of the four main North American weather regimes with skill but exhibits biases during later lead times with overoccurrence of the West Coast high regime and underoccurrence of the Greenland high and Alaskan ridge regimes. Overall, the West Coast high and Pacific trough regimes exhibited higher predictability within CESM2, partly related to El Niño. Despite biases, several reforecasts were skillful and exhibited high predictability during later lead times, which could be partly attributed to skillful representation of the atmosphere from the tropics to extratropics upstream of North America. The high predictability at the subseasonal time scale of these case-study examples was manifested as an “ensemble realignment,” in which most ensemble members agreed on a prediction despite ensemble trajectory dispersion during earlier lead times. Weather regimes were also shown to project distinct temperature and precipitation anomalies across North America that largely agree with observational products. This study further demonstrates that unsupervised learning methods can be used to uncover sources and limits of subseasonal predictability, along with systematic biases present in numerical prediction systems. Significance Statement North American weather regimes are large-scale atmospheric patterns that can persist for several days. Their skillful subseasonal (2 weeks or greater) prediction can provide valuable lead time to prepare for temperature and precipitation anomalies that can stress energy and water resources. The purpose of this study was to assess the climatological representation and subseasonal predictability of four key North American weather regimes using a research subseasonal prediction system and clustering analysis. We found that the Pacific trough and West Coast high regimes exhibited higher predictability than other regimes and that skillful representation of conditions across the tropics and extratropics can increase predictability during later lead times. Future work will quantify causal pathways associated with high predictability.

58 GEOSCIENCES↗

DOE OSTI2020

Bayesian inference in band excitation scanning probe microscopy for optimal dynamic model selection in imaging

The universal tendency in scanning probe microscopy (SPM) over the last two decades is to transition from simple 2D imaging to complex detection and spectroscopic imaging modes. The emergence of complex SPM engines brings forth the challenge of reliable data interpretation, i.e., conversion from detected signals to descriptors specific to tip–surface interactions and subsequently to material’s properties. In this work, we implemented a Bayesian inference approach for the analysis of the image formation mechanisms in band excitation SPM. Compared to the point estimates in classical functional fit approaches, Bayesian inference allows for the incorporation of extant knowledge of materials and probe behavior in the form of corresponding prior distribution and return the information on the material functionality in the form of readily interpretable posterior distributions. We explore the nonlinear mechanical behaviors spatially in a classical ferroelectric material, PbTiO 3 . We observe the non-trivial evolution of the Duffing stiffness term and the nonlinearity of the sample surface, determine spatial clustering of the nonlinear response, and perform a Landau analysis on predicting the nonlinear coefficient, which indicates that ferroelectric behavior can be a cause of the observed results. These observations suggest that the spectrum of anomalous behaviors at the ferroelectric domain walls may be broader than previously believed and can extend to non-conventional mechanical properties in addition to static and microwave conductance.

36 MATERIALS SCIENCE↗

DOE OSTI2020

The Completed SDSS-IV extended Baryon Oscillation Spectroscopic Survey: measurement of the BAO and growth rate of structure of the luminous red galaxy sample from the anisotropic power spectrum between redshifts 0.6 and 1.0

ABSTRACT We analyse the clustering of the Sloan Digital Sky Survey IV extended Baryon Oscillation Spectroscopic Survey Data Release 16 luminous red galaxy sample (DR16 eBOSS LRG) in combination with the high redshift tail of the Sloan Digital Sky Survey III Baryon Oscillation Spectroscopic Survey Data Release 12 (DR12 BOSS CMASS). We measure the redshift space distortions (RSD) and also extract the longitudinal and transverse baryonic acoustic oscillation (BAO) scale from the anisotropic power spectrum signal inferred from 377 458 galaxies between redshifts 0.6 and 1.0, with the effective redshift of zeff = 0.698 and effective comoving volume of $2.72\, {\rm Gpc}^3$. After applying reconstruction, we measure the BAO scale and infer DH(zeff)/rdrag = 19.30 ± 0.56 and DM(zeff)/rdrag = 17.86 ± 0.37. When we perform an RSD analysis on the pre-reconstructed catalogue on the monopole, quadrupole, and hexadecapole we find, DH(zeff)/rdrag = 20.18 ± 0.78, DM(zeff)/rdrag = 17.49 ± 0.52 and fσ8(zeff) = 0.454 ± 0.046. We combine both sets of results along with the measurements in configuration space and report the following consensus values: DH(zeff)/rdrag = 19.77 ± 0.47, DM(zeff)/rdrag = 17.65 ± 0.30 and fσ8(zeff) = 0.473 ± 0.044, which are in full agreement with the standard ΛCDM and GR predictions. These results represent the most precise measurements within the redshift range 0.6 ≤ z ≤ 1.0 and are the culmination of more than 8 yr of SDSS observations.

Gil-Marín, Héctor↗

DOE OSTI2021

A clustering-based approach to ocean model–data comparison around Antarctica

The Antarctic Continental Shelf seas (ACSS) are a critical, rapidly changing element of the Earth system. Analyses of global-scale general circulation model (GCM) simulations, including those available through the Coupled Model Intercomparison Project, Phase 6 (CMIP6), can help reveal the origins of observed changes and predict the future evolution of the ACSS. However, an evaluation of ACSS hydrography in GCMs is vital: previous CMIP ensembles exhibit substantial mean-state biases (reflecting, for example, misplaced water masses) with a wide inter-model spread. Because the ACSS are also a sparely sampled region, grid-point-based model assessments are of limited value. Our goal is to demonstrate the utility of clustering tools for identifying hydrographic regimes that are common to different source fields (model or data), while allowing for biases in other metrics (e.g., water mass core properties) and shifts in region boundaries. We apply K-means clustering to hydrographic metrics based on the stratification from one GCM (Community Earth System Model version 2; CESM2) and one observation-based product (World Ocean Atlas 2018; WOA), focusing on the Amundsen, Bellingshausen and Ross seas. When applied to WOA temperature and salinity profiles, clustering identifies “primary” and “mixed” regimes that have physically interpretable bases. For example, meltwater-freshened coastal currents in the Amundsen Sea and a region of high-salinity shelf water formation in the southwestern Ross Sea emerge naturally from the algorithm. Both regions also exhibit clearly differentiated inner- and outer-shelf regimes. The same analysis applied to CESM2 demonstrates that, although mean-state model biases in water mass T–S characteristics can be substantial, using a clustering approach highlights that the relative differences between regimes and the locations where each regime dominates are well represented in the model. CESM2 is generally fresher and warmer than WOA and has a limited fresh-water-enriched coastal regimes. Given the sparsity of observations of the ACSS, this technique is a promising tool for the evaluation of a larger model ensemble (e.g., CMIP6) on a circum-Antarctic basis.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Shake loss intensities in x-ray photoelectron spectroscopy: Theory, experiment, and atomic composition accuracy for MgO and related compounds

The relative intensities of XPS core levels, scaled by their photoionization cross sections, are regularly used to determine sample atomic composition. Cross sections, however, give the intensity to all possible final states for the core ionizations, not just to the main peak. This includes all intrinsic satellite structure (shake states and, for open shell systems, the different ionic multiplets). In practice, for solids, this is usually experimentally impossible to determine accurately because such a satellite structure sits on the inelastically scattered electron background and cannot be easily separated. Therefore, usually, only the intensity of the main peak is used. This limits the ultimate possible accuracy of XPS composition determination. The purpose of the present paper is to examine the contributions that a theoretical analysis of losses of intensity can make to improve quantitation. For an MgO single crystal, we show that the correct stoichiometry of 1:1 can be recovered using the theoretical analysis of the experimental MgO peak ratio intensities. For materials with a sufficient bandgap for the XPS main peaks to be separated from the scattered background, the intensity of main peaks can often be accurately determined. Thus, if one uses theory to calculate that fraction of the total intensity lost from a main peak into all its satellite structure, the intensity of just main peaks could then be used to more accurately determine relative atom % composition. This work tests this approach using a single crystal MgO (50% Mg, 50% O) standard. Ab initio electronic structure theory of representative MgO clusters is used to determine Hartree–Fock wave functions for the ground state and final ionized states corresponding to the main Mg 2p and O1s XPS peaks of the oxide. The sudden approximation, SA, is used to determine the fractional losses from these main peaks to shake satellites, which is found to be greater for O1s than Mg2p. This results in predicted “apparent composition” for stoichiometric MgO of 55.2% Mg, 44.8% O instead of the true 50% Mg, 50% O. Equivalent theory for CaO results in a predicted apparent Ca value of 53.4%. Experimentally, using Mg2s or 2p intensity ratio to O1s, we find values between 52.2% and 56.0% Mg using two crystals and four different instrument electron pass energies. The average value of the measurements is 54.5% Mg when corrected for the presence of an adventitious carbon overlayer and slight surface hydroxide. Though this agreement with theory may be somewhat fortuitous, given the potential experimental errors, which are fully discussed, it is similar to that in our earlier study on LiF. We also present preliminary experimental data on Mg(OH) 2 and MgSO 4 , which show a similar trend of apparently higher than 50% Mg, but we have no theory values. We are not yet able to experimentally test for validation of the difference between apparent composition for MgO (55.2% Mg) and CaO (53.4% Ca), owing to significant carbonate formation at the surface of the single crystal CaO. Here, an important conclusion is that the theoretical determination of shake losses, obtained with ab initio wavefunctions and the SA, is likely to be a useful way to calibrate the accuracy and reliability of compositions obtained from XPS intensities and merits further study.

47 OTHER INSTRUMENTATION↗

NASA NTRS1997

The Gaseous Content of the Universe at Zeta less than 1.6

Together with graduate student Hsiao-Wen Chen, I have measured and analyzed structural and morphological parameters of 38 galaxies in eight fields for which sensitive measurements of corresponding Ly(alpha) absorption toward background QSOs are available. These measurements are based on Wide Field Planetary Camera 2 (WFPC2) observations obtained with the Hubble Space Telescope (HST) and provide a first look at how the incidence and extent of tenuous gas around galaxies depends on galaxy luminosity, size, and morphological type and on geometry of the impact. The primary result of the analysis is that the amount of gas encountered along the line of sight depends on the galaxy impact parameter and B-band luminosity but does not depend strongly on the galaxy average surface brightness, disk-to-bulge ratio, or redshift. This result confirms and improves upon an anti-correlation between Ly(alpha) absorption equivalent width and galaxy impact parameter found previously. More importantly, this result provides the first quantitative means of relating statistics of faint galaxies to statistics of Ly(alpha) absorption systems. which we plan to exploit to constrain the luminosity function of galaxies beyond the realm of current surveys. Results have been submitted for publication and will greatly improve our statistical conclusions . Together with graduate student Noriaki Yahata. I have measured and classified spectral properties of over 1000 faint galaxies and stars obtained in our low-resolution spectroscopic survey. The goal of this project is two-fold: (1) to exhaustively characterize the spectral properties of all faint galaxies that comprise our current survey, and (2) to gain experience with our measurement and classification code. which ultimately will be used on a data base of 20,000 galaxies to be obtained with the Two-Degree Field (2df) spectrograph at the Anglo-Australian Telescope (AAT). The results will ultimately be used for many goals, but so far we have concentrated on using the results to make a binary classification of the galaxies (i.e. early type versus late type) and to then exploit the density-morphology relationship to obtain a crude density indicator. The primary result of the analysis is that the incidence and extent of tenuous gas around galaxies shows no strong preference for local galaxy environment, at least over the range of densities spanned by the current observations. Along similar lines, two instances of Ly(alpha) absorption lines that arise in groups or clusters were examined. Analysis demonstrates that some can produce corresponding absorption lines and that LY(alpha) absorption lines do not avoid a high-density environment. A new measure of the galaxy-absorber cross-correlation function defines the statistical criterion by which galaxies and absorber pairs are to be matched. I have identified a damped Ly(alpha) absorption system at redshift z equals approximately 0.16, the lowest redshift confirmed to date. The most important results of the analysis are learning that the metal abundances of the absorption system are less than 10 percent of the solar metal abundance and that the absorbing gas is not rotating with the galaxy disk.

Source record↗