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Organochlorine pesticides (OCPs) and polychlorinated biphenyls (PCBs) in Cyprinidae fish: Towards hints of their arrangements using advanced classification methods

Highlights: • SOM and DT classifiers searched for relation among 25 POPs in three Cyprinidae fish. • The concentrations of indicator congeners dominated over dioxin-like PCBs. • Based on SOM, both dioxin-like and indicator PCBs differentiated the fish species. • DT assorted the samples on the levels of PCB-126, -156, -170, -28, -105, and -114. To tackle the ever-present global concern regarding human exposure to persistent organic pollutants (POPs) via food products, this study strived to indicate associations between organochlorine pesticides (OCPs) and polychlorinated biphenyls (PCBs) in lake-fish tissue depending on the species and sampling season. Apart from the monitoring initiatives recommended in the Global Monitoring Plan for POPs, the study discussed 7 OCPs and 18 PCB congeners determined in three Cyprinidae species (rudd, carp, and Prussian carp) from Vransko Lake (Croatia), which are widely domesticated and reared as food fish across Europe and Asia. We exploit advanced classification algorithms, the Kohonen self-organizing maps (SOM) and Decision Trees (DT), to search for POP patterns typical for the investigated species. As indicated by SOM, some of the dioxin-like and non-dioxin-like PCBs (PCB-28, PCB-74, PCB-52, PCB-101, PCB-105, PCB-114, PCB-118, PCB-156 and PCB-157), α-HCH and β-HCH caused dissimilarities among fish species, but regardless of their weight and length. To support these suggestions, DT analysis sequenced the fish species and seasons based on the concentration of heavier congeners. The presented assumptions indicated that the supplemental application of SOM and DT offers advantageous features over the usually rough interpretation of POPs pattern and over the single use of the methods.

54 ENVIRONMENTAL SCIENCES↗

Crustal and uppermost mantle structure near the Gloria Fault, North Atlantic, from ocean bottom seismometer surface wave observations

SUMMARY In this work, we present both 1-D and 3-D shear wave velocity (Vs) models of the oceanic crust and uppermost mantle below the Deep OCean Test ARray area, located ∼ 70 km north of the central section of the Gloria Fault, in the eastern North-Atlantic Ocean. The velocity models are inferred from the dispersion of surface waves recorded on ocean bottom seismometers. Dispersion measurements are obtained from the analysis of ambient seismic noise at short periods (< 14 s) and teleseismic surface waves at long periods (> 14 s) using the two-station method. The 1-D Vs model is inferred from the joint inversion of Rayleigh wave phase velocities and Love wave group and phase velocities. The 3-D tomographic model is obtained by inversion of 2-D Love wave group velocity maps as a function of depth, further constrained by the average of Love wave phase velocities obtained from ambient noise (4–9 s) and the average Rayleigh and Love wave phase velocities calculated from teleseismic data (14–44 s). The 1-D Vs model shows a sediment layer with a low velocity of 1.05 km s−1, similar to previous studies in the region. Below the sediments, we find an oceanic crust with velocities ranging from 3.3 to 4.5 km s−1. The model reaches an unusually high velocity of 4.9 km s−1 in a 20 km thick layer at depths between 16 and 36 km. We interpret this fast velocity layer as indicative of the presence of harzburgite, a residue of enhanced melting that might have been formed by the proximity between the Mid-Atlantic Ridge and the Azores mantle plume. At greater depths the velocity decreases, forming a low-velocity zone that reaches a minimum at ∼ 70 km depth, which we interpret as the maximum depth for the lithosphere–asthenosphere boundary. The 3-D model shows a structure that is mostly horizontally layered, with Vs isocontours at 3.5–4.5 km s−1 highlighting oscillations of the crustal structure with wavelengths of ∼25–30 km. These oscillations may be due to changes in the rate of mantle upwelling and magma supply rate.

Pinzón, Juan I. (ORCID:0000000338078068)↗

SPATIALLY RESOLVED SPECTROSCOPY OF SUBMILLIMETER GALAXIES AT z ≃ 2

We present near-infrared integral-field spectroscopic observations targeting H α in eight submillimeter galaxies (SMGs) at z = 1.3–2.5 using the Very Large Telescope/Spectrograph for Integral Field Observations in the Near Infrared, obtaining significant detections for six of them. The star formation rates derived from the H α emission are ∼100 M {sub ⊙} yr{sup −1}, which account for only ∼20%–30% of the infrared-derived values, thus suggesting that these systems are very dusty. Two of these systems present [N ii]/H α ratios indicative of the presence of an active galactic nucleus. We mapped the spatial distribution and kinematics of the star-forming regions in these galaxies on kiloparsec scales. In general, the H α morphologies tend to be highly irregular and/or clumpy, showing spatial extents of ∼3–11 kpc. We find evidence for significant spatial offsets, of ∼0.″1–0.″4 or 1.2–3.4 kpc, between the H α and the continuum emission in three of the sources. Performing a kinemetry analysis, we conclude that the majority of the sample is not consistent with disk-like rotation-dominated kinematics. Instead, they tend to show irregular and/or clumpy and turbulent velocity and velocity dispersion fields. This can be interpreted as evidence for a scenario in which these extreme star formation episodes are triggered by galaxy–galaxy interactions and major mergers. In contrast to recent results for SMGs, these sources appear to follow the same relations between gas and star-forming rate densities as less luminous and/or normal star-forming galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗

Vapor Growth and Characterization of ZnSeTe Solid Solutions

Six ZnSe(1-x)Te(x) crystals were grown by the physical vapor transport technique. For each of the source material compositions, x = 0.10, 0.20 and 0.30, two crystals were grown - one under the horizontal and the other under the vertical stabilized configurations. The axial and radial compositional uniformity were measured by precision density measurements, wavelength dispersive X-ray spectroscopy (WDS) and optical transmission mappings. The measured radial ZnTe content was quite uniform for all the grown crystals except the horizontally grown crystal for x = 0.30. The WDS results on this crystal indicated a core with uniform ZnTe content, about 0.38, surrounded by a thin region of high ZnTe content with x = 0.8. This feature was confirmed by the SEM back scattering electron images. For the three source compositions the axial compositional variations for the vertically grown crystals were more uniform than that for the horizontally grown crystals. The measured compositions in the crystals grown from source composition of x = 0.10 suggest that the transport mechanism in the system can not be interpreted by a simple one-dimensional diffusion limited model.

Su, Ching-Hua↗

Evidence for Hesperian Impact-Induced Hydrothermalism on Mars

Several hydrated silicate deposits on Mars are observed within craters and are interpreted as excavated Noachian material. Toro crater (71.8 deg E, 17.0 deg N), located on the northern edge of the Syrtis Major Volcanic Plains, shows spectral and morphologic evidence of impact-induced hydrothermal activity. Spectroscopic observations were used to identify extensive hydrated silicate deposits, including prehnite, chlorites, smectites, and opaline material, a suite of phases that frequently results from hydrothermal alteration in terrestrial craters and also expected on Mars from geochemical modeling of hydrothermal environments. When combined with altimetry and high-resolution imaging data, these deposits appear associated predominantly with the central uplift and with portions of the northern part of the crater floor. Detailed geologic mapping of these deposits reveals geomorphic features that are consistent with hydrothermal activity that followed the impact event, including vent-like and conical mound structures, and a complex network of tectonic structures caused by fluid interactions such as fractures and joints. The crater age has been calculated from the cumulative crater size-frequency distributions and is found to be Early Hesperian. The evidence presented here provides support for impact-induced hydrothermal activity in Toro crater, that extends phyllosilicate formation processes beyond the Noachian era.

Marzo, Giuseppe A.↗

Imaging the electron charge density in monolayer MoS 2 at the Ångstrom scale

Four-dimensional scanning transmission electron microscopy (4D-STEM) has recently gained widespread attention for its ability to image atomic electric fields with sub-Ångstrom spatial resolution. These electric field maps represent the integrated effect of the nucleus, core electrons and valence electrons, and separating their contributions is non-trivial. In this paper, we utilized simultaneously acquired 4D-STEM center of mass (CoM) images and annular dark field (ADF) images to determine the projected electron charge density in monolayer MoS 2 . We evaluate the contributions of both the core electrons and the valence electrons to the derived electron charge density; however, due to blurring by the probe shape, the valence electron contribution forms a nearly featureless background while most of the spatial modulation comes from the core electrons. Our findings highlight the importance of probe shape in interpreting charge densities derived from 4D-STEM and the need for smaller electron probes.

36 MATERIALS SCIENCE↗

Diagnosing the pedestal magnetic field and magnetohydrodynamics radial structure with pedestal–scrape of layer electron cyclotron emission radiation inversion in H-mode plasma (invited)

Forward modeling is used to interpret inversion patterns of the pedestal–Scrape of Layer (SOL) Electron Cyclotron Emission (ECE) in DIII-D H-mode experiments. The modeling not only significantly improves the ECE data interpretation quality but also leads to the potential measurements of (1) the magnetic field strength |B| at the separatrix, (2) the pedestal |B| evolution during an inter-Edge Localized Mode (ELM) period, and (3) the pedestal Magnetohydrodynamics (MHD) radial structure. The ECE shine-through effect leads to three types of pedestal–SOL radiation inversions that are discussed in this paper. The first type of inversion is the non-monotonic T e,rad profile with respect to the major radius. Using the ECE frequency at the minimum T e,rad , the inversion can be applied to measure the magnetic field |B| at the separatrix and calibrate the mapping of the ECE channels with respect to the separatrix. The second type of inversion refers to the opposite phase between the radiation fluctuations δT e,rad at the pedestal and SOL. This δT e,rad phase inversion is sensitive to density and temperature fluctuations at the pedestal foot and, thus, can be used to qualitatively measure the MHD radial structure. The third type of inversion appears when the pedestal and SOL T e,rad evolve in an opposite trend, which can be used to infer the pedestal |B| field change during an inter-ELM period. Finally, the bandwidth effect on measuring δT e,rad due to pedestal MHD is also investigated in the radiation modeling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Evaluation of SLAR and simulated thematic mapper MSS data for forest cover mapping using computer-aided analysis techniques

Kershaw County, South Carolina was selected as the study site for analyzing simulated thematic mapper MSS data and dual-polarized X-band synthetic aperture radar (SAR) data. The impact of the improved spatial and spectral characteristics of the LANDSAT D thematic mapper data on computer aided analysis for forest cover type mapping was examined as well as the value of synthetic aperture radar data for differentiating forest and other cover types. The utility of pattern recognition techniques for analyzing SAR data was assessed. Topics covered include: (1) collection and of TMS and reference data; (2) reformatting, geometric and radiometric rectification, and spatial resolution degradation of TMS data; (3) development of training statistics and test data sets; (4) evaluation of different numbers and combinations of wavelength bands on classification performance; (5) comparison among three classification algorithms; and (6) the effectiveness of the principal component transformation in data analysis. The collection, digitization, reformatting, and geometric adjustment of SAR data are also discussed. Image interpretation results and classification results are presented.

Hoffer, R. M.↗

Surface property variations in Venusian fluidized ejecta blanket craters

A comprehensive study of Magellan Cycles 1 and 2 radar data from Venus reveals surface roughness and dielectric variations associated with fluidized ejecta blanket (FEB) craters that help illuminate styles of flow ejecta emplacement. This study develops new procedures of digital unit mapping and polygon-filling algorithms using Magellan synthetic aperture radar (SAR), altimetry, and radiometry data. These techniques allow the extraction of radiophysical information for FEB crater materials, nearby plains, and lava flows. Backscatter curve slopes of the FEBs studied here are consistent with surface textures that are transitional between a'a and pahoehoe-like. Average surface property values of ejecta units are relatively similar for a given crater, but are discernibly different from other craters. Individual crater ejecta reflectivity and emissivity values are relatively similar to those for the surrounding plains, which may suggest a link between plains material and ejecta dielectric properties. Increasing FEB roughness downflow are interpreted to be associated with more lava-like flows, while decreasing roughness are more similar to trends typical of gravity (pyroclastic-like or debris-like) flows. Most commonly, FEB crater flow materials exhibit transitions from proximal, lava/melt-like flow styles to distal, gravity flow-like styles. Some FEBs show more complicated behavior, however, or appear to be more dominated by dielectric differences downflow, as inferred from correlations between the data sets. Such transitions may result from changes in local topography or from overlapping of flow lobes during FEB emplacement.

Johnson, Jeffrey R.↗

Detailed Ice Loss Pattern in the Northern Antarctic Peninsula: Widespread Decline Driven by Ice Front Retreats

The northern Antarctic Peninsula (nAP, < 66deg S) is one of the most rapidly changing glaciated regions on earth, yet the spatial patterns of its ice mass loss at the glacier basin scale have to date been poorly documented. We use satellite laser altimetry and satellite stereo-image topography spanning 2001-2010, but primarily 2003-2008, to map ice elevation change and infer mass changes for 33 glacier basins covering the mainland and most large islands in the nAP. Rates of ice volume and ice mass change are 27.7+/-8.6 km3 a(sup−1) and 24.9+/-7.8Gt a(sup−1), equal to −0.73ma(sup−1) w.e. for the study area. Mass loss is the highest for eastern glaciers affected by major ice shelf collapses in 1995 and 2002, where twelve glaciers account for 60% of the total imbalance. However, losses at smaller rates occur throughout the nAP, at both high and low elevation, despite increased snow accumulation along the western coast and ridge crest. We interpret the widespread mass loss to be driven by decades of ice front retreats on both sides of the nAP, and extended throughout the ice sheet due to the propagation of kinematic waves triggered at the fronts into the interior.

Ice Loss↗

Grain Boundary Plane Measurement Using Transmission Electron Microscopy Automated Crystallographic Orientation Mapping for Atom Probe Tomography Specimens

Abstract Grain boundaries are critical in determining the properties of materials, including mechanical stability, conductivity, and corrosion resistance. The specific properties of materials depend not only on the misorientation of the crystals, the three most commonly characterized parameters, but also on the angle of the grain boundary plane between the two crystals, the final two parameters in the five-parameter macroscopic description of the grain boundary. The method presented here allows for the direct measurement of all five parameters of the grain boundary in a transmission electron microscopy specimen of various morphologies. This is especially applicable to atom probe specimens, where only a single-tilt axis is generally available, allowing the crystallographic description to be matched to the detailed chemical data available in the atom probe tomography. This method provides a platform for efficient grain boundary analysis in unique samples, saving operator time and allowing for ease of acquisition and interpretation in comparison with traditional electron diffraction methods.

Materials Science↗

Using Self-Organizing Maps to Identify Coherent CONUS Precipitation Regions

Extreme precipitation events have major societal impacts. These events are rare and can have small spatial scale, making statistical analysis difficult; both factors are mitigated by combining events over a region. A methodology is presented to objectively define “coherent” regions wherein data points have matching annual cycles. Regions are found by training self-organizing maps (SOMs) on the annual cycle of precipitation for each grid point across the contiguous United States (CONUS). Using the annual cycle for our intended application minimizes problems caused by consecutive dry periods and localized extreme events. Multiple criteria are applied to identify useful numbers of regions for our future application. Criteria assess these properties for each region: having many more events than experienced by a single grid point, good connectedness and compactness, and robustness to changing the number of regions. Our methodology is applicable across datasets and is tested here on both reanalysis and gridded observational data. Precipitation regions obtained align with large-scale geographical features and are readily interpretable. Useful numbers of regions balance two conflicting preferences: larger regions contain more events and thereby have more robust statistics, but more compact regions allow weather patterns associated with extreme events to be aggregated with confidence. For 6-h precipitation, 12–15 regions over the CONUS optimize our metrics. The regions obtained are compared against two existing region archetypes. For example, a popular set of regions, based on nine groups of states, has less coherent regions than defining the same number of regions with our SOM methodology.

54 ENVIRONMENTAL SCIENCES↗

Examining Artifacts from GLOBE Program Research Symposia & Using Network Analysis Techniques to Characterize Students’ Authentic STEM Investigations

For the past several years, the GLOBE Program's International Virtual Science Symposia (IVSS) and Student Research Symposia (SRS) have provided opportunities for U.S. and international students to present their Earth science research investigations to the GLOBE community through online or in-person events. This presentation will share the techniques and findings of an evaluation study that used student posters and written reports to characterize their research investigations through multiple lenses and frameworks. The study began with a list of characteristics drawn from a literature review, an analysis of sample projects, and several reviews by expert stakeholders and scientists, which comprehensively covered diverse relevant frameworks including citizen science, student STEM learning through authentic experiences, and The GLOBE Program model. Once applied to 207 student projects, this list of codes revealed the frequency and prevalence of various qualities and experiences represented by GLOBE student research investigations. An innovative application of social network analysis techniques to the coded dataset revealed frequently cooccurring characteristics. This networking approach identified and conceptually mapped several "clusters" of characteristics that typified student projects, empirically based on the submitted projects themselves. The basic quantitative investigation of frequencies indicates the extent to which various characteristics are present in - or absent from - GLOBE SRS and IVSS projects, while the network analysis provides a descriptive framework for typifying projects. Ultimately, the descriptive framework fostered a suite of assessment tools to help The GLOBE Program's staff, scientists, and research project judges understand the diversity of student research projects. GLOBE can use these tools to identify and respond to areas of need; for instance, the descriptive framework illustrates the potential for further education and training resources related to data analysis, interpretation of data, and credibility of scientific claims. This presentation will share the novel utilization of network analysis techniques to holistically assess and react to student research contributions.

Ann Martin↗

Uncertainty-aware Continuous Implicit Neural Representations for Remote Sensing Object Counting

Many existing object counting methods rely on density map estimation (DME) of the discrete grid representation by decoding extracted image semantic features from designed convolutional neural networks (CNNs). Relying on discrete density maps not only leads to information loss dependent on the original image resolution, but also has a scalability issue when analyzing high-resolution images with cubically increasing memory complexity. Furthermore, none of the existing methods can offer reliable uncertainty quantification (UQ) for the derived count estimates. To overcome these limitations, we design UNcertainty-aware, hypernetwork-based Implicit neural representations for Counting (UNIC) to assign probabilities and the corresponding counting confidence over continuous spatial coordinates. We derive a sampling-based Bayesian counting loss function and develop the corresponding model training algorithm. UNIC outperforms existing methods on the Remote Sensing Object Counting (RSOC) dataset with reliable UQ and improved interpretability of the derived count estimates. Our code is available at https://github.com/SiyuanXu-tamu/UNIC.

97 MATHEMATICS AND COMPUTING↗

Autonomous exploration system: Techniques for interpretation of multispectral data

An on-board autonomous exploration system that fuses data from multiple sensors, and makes decisions based on scientific goals is being developed using a series of artificial neural networks. Emphasis is placed on classifying minerals into broad geological categories by analyzing multispectral data from an imaging spectrometer. Artificial neural network architectures are being investigated for pattern matching and feature detection, information extraction, and decision making. As a first step, a stereogrammetry net extracts distance data from two gray scale stereo images. For each distance plane, the output is the probable mineral composition of the region, and a list of spectral features such as peaks, valleys, or plateaus, showing the characteristics of energy absorption and reflection. The classifier net is constructed using a grandmother cell architecture: an input layer of spectral data, an intermediate processor, and an output value. The feature detector is a three-layer feed-forward network that was developed to map input spectra to four geological classes, and will later be expanded to encompass more classes. Results from the classifier and feature detector nets will help to determine the relative importance of the region being examined with regard to current scientific goals of the system. This information is fed into a decision making neural net along with data from other sensors to decide on a plan of activity. A plan may be to examine the region at higher resolution, move closer, employ other sensors, or record an image and transmit it back to Earth.

Yates, Gigi↗

GeoThermalCloud: Cloud Fusion of Big Data and Multi-Physics Models using Machine Learning for Discovery, Exploration, and Development of Hidden Geothermal Resources

The primary goals of this project are exploring hidden geothermal resources in the U.S.A. and designing profitable enhanced geothermal systems (EGS). Many processes and parameters control geothermal exploration and energy production from geothermal fields. Diverse datasets (e.g., geology, geochemistry, geophysics, satellite, airborne geophysics) are available to help characterize subsurface geothermal conditions. Sparse and multi-scale characteristics of these datasets prohibit properly leveraging these datasets for geothermal exploration and profitable EGS design. Recent advancements in machine learning (ML) promise to resolve these issues. The tremendous challenges and risks of geothermal exploration and production bring the demand for novel ML methods and tools that can (1) analyze large field datasets, (2) assimilate model simulations (large inputs and outputs), (3) process sparse datasets, (4) perform transfer learning (between sites with different exploratory levels), (5) extract hidden geothermal signatures in the field and simulation data, (6) label geothermal resources and processes, (7) identify high-value data acquisition targets, and (8) guide geothermal exploration and production by selecting optimal exploration, production, and drilling strategies. To address these necessities, ML-based geothermal resources exploration and enhanced geothermal systems (EGS) design tools have been developed. The exploration tool is called GeoThermalCloud and EGS design tool is called GeoDT-ML. GeoThermalCloud (https://github.com/SmartTensors/GeoThermalCloud.jl) utilizes a LANL unsupervised ML platform called SmartTensors (https://tensors.lanl.gov/) to automate data analyses and interpretations by extracting hidden signatures to identify geothermal prospects. Also, it enables the identification of critical measurements needed to identify geothermal resource signatures. Alternatively, GeoDT-ML (https://github.com/SmartTensors/GeoThermalCloud.jl/tree/master/EGS) is an ML-based alternative to GeoDT (https://github.com/GeoDesignTool/GeoDT.git), a fast, simplified multi-physics solver to evaluate EGS project designs in uncertain geologic systems. GeoDT-ML leverages recent advances in deep learning and high-performance computing. It is a faster and simpler version of GeoDT. To make this project a success, we used capabilities of LANL, PNNL, Google, Stanford, and Julia Computing. We analyzed eight datasets of the U.S.A. using GeothermalCloud and demonstrated potential highly prospective geothermal resources and identified key factors defining highly prospective sites. The first data set includes 44 locations in southwest New Mexico and 18 geological, hydrogeological, geophysical, geothermal, geochemical attributes. We defined low- and medium-temperature hydrothermal systems and discovered a new highly prospective site. The second data set analyzed 18 shallow water chemistry attributes at 14,342 locations in the Great Basin. It demarcated modestly, moderately, and highly prospective sites including key attributes for each type of prospectivity. The third data set analyzed Utah FORGE data including satellite (InSAR), geophysical (gravity, seismic), geochemical, and geothermal attributes. Here, we performed prospectivity analysis to identify future drilling locations using geological, geochemical, and geophysical attributes. Maps of temperature at depth and heat flow are constructed based on the available data. Prospectivity maps were generated, and drilling locations were proposed for future geothermal field exploration. The fourth data set analyzed 21 attributes at 120 locations in Tularosa Basin, New Mexico; data comes from past play fairway analyses in this region. ML analyses identified geothermal signatures associated with modestly, moderately, and highly hydrothermal systems. We also defined dominant attributes and spatial distribution of the geothermal signatures. The fifth, sixth, seventh, and eighth datasets include Tohatchi Springs, New Mexico, Hawaii, Brady site, Nevada, and EGS Collab, respectively. Moreover, we coupled GeothermalCloud and magnetotellurics data to pinpoint drilling locations for developing geothermal projects in the Tularosa Basin, New Mexico. GeothermalCloud found potential prospective locations for geothermal resources near White Sands Missile Range and McGregor Range at Fort Bliss. Magnetotellurics data determined the potential depth (~1800m) of geothermal prospects at McGregor Range based on apparent resistivity structures/layers in the subsurface. The McGregor Range consists of three resistivity layers and two resistivity structures. Magnetotellurics data also helps identify that the western portion of the McGregor Range has thick and low-resistivity earth materials. The low resistivity to the west is most likely for a fault system. Assuming temperature is consistent with a geothermal reservoir, the west-central part of the McGregor Range has the highest geothermal potential because of the increase in porosity and associated permeability attributed to the interpreted fault system. Also, we devised a coupling strategy between a process model and GeothermalCloud to characterize hydrogeological conditions and geothermal conditions, respectively. The process model characterizes hydrogeological and geothermal conditions on highly prospective geothermal sites provided by GeothermalCloud. We developed a physics-informed neural network (PINN) version of the Burns equation that can be easily coupled with GeothermalCloud. Furthermore, we performed an optimal design decision maximizing the economic value of an EGS power plant. This study optimized the range of well spacing between injection and production wells maximizing net present value in dollars (NPV). For this task, we used the GeoDT to simulate the Utah FORGE EGS development cycle from the initial well design to the end of production. Next, we accomplished another crucial task, which is predicting permeability of geothermal reservoirs. Predicting permeability of geothermal reservoirs is a non-trivial task because of huge computational runtime of simulation and lack of measurements. To avoid these limitations, we used easy-to-measure chemical concentrations in the subsurface as measurement data and convolutional neural network based ML model of a high-fidelity model. Next, we predicted permeability using Markov chain Monte Carlo simulation. We found that Markov chain Monte Carlo simulation predicts permeability with a high certainty if the prediction zone in the simulation area has chemical concentration data. Finally, we analyzed the DOE funded INGENIOUS and GeoDAWN projects data. For discovering hidden geothermal systems in the Great Basin, the INGENIOUS project accumulated old data, collected new data, and released them in 2022. The dataset includes a total of 24 geological, geophysical, and geochemical attributes. Data resolution and scale significantly vary prohibiting an appropriate usage. To avoid such limitations, we brought all data in the same resolution and scale by applying the inverse distance weighting interpolation technique for predicting data in unsampled locations. Subsequently, we analyzed LiDAR data of the GeoDAWN project. We received data in tiles format. The DOE’s overarching goal is to use ML on LiDAR data for finding favorable geological structures (e.g., step up faults in Brady, Nevada). To serve the purpose, we need to label favorable geologic structures that correspond to LiDAR data. We wrote an algorithm to label the LiDAR data with the favorable geologic structures.

15 GEOTHERMAL ENERGY↗

Eruption Characterisitics of Lunar Localized Pyroclastic Deposits Based on Water Content, Mineralogy, Regolith Properties

Lunar pyroclastic deposits are low albedo deposits present throughout the lunar surface including both maria and highlands, nearside and farside, and high latitudes and equatorial regions [e.g., 1]. There are two main types of pyroclastic deposits based upon size: localized (<2500 km2) and regional pyroclastic deposits (>2500 km2) [1]. In this study, we focus on the smaller localized pyroclastic deposits. The first and most detailed study of localized pyroclastic deposits are the deposits in Alphonsus crater [2]. This study included examining the radar and volumetric properties of these deposits. They found that vulcanian-like eruptions are most consistent with their observations. They imagined that a dike intrudes into the crust and creates a cooled basaltic cap. With increasing pressure under the basaltic cap, the pressure eventually overwhelms the surrounding rocks and results in explosive decompression. Later studies examined several pyroclastic deposits across the lunar surface using radar [2–4], digital terrain models (DTMs) [2,4], visible and near-infrared spectrometers [1,4–7], and a radiometer [4] to determine the mineralogy (e.g., olivine, glass, clinopyroxene, orthopyroxene, and plagioclase), deposit thickness and volume, proportion of juvenile material, radar backscatter, surface rock abundance, and regolith density. These various properties were examined against one another to better group localized pyroclastic deposits and understand how they relate to one another [4]. One of the studies divided pyroclastic deposits into three groups based upon the shape of the 1-μm absorption feature. The three Groups could be interpretated as having highlands and pyroclastic material (Group I), mare and pyroclastic material (Group II), and glass and orthopyroxene material (Group III) [5]. Building on that foundation, another study divided the pyroclastic deposits into four groups based upon their surface rock abundance and glass abundance [4], where deposits are classified based upon low surface rock abundance and high glass abundance (Glassy deposits); high rock abundance, high glass abundance (Blocky deposits); moderate rock abundance and low glass abundance (Crystalline deposits); and high rock abundance and low glass abundance (Indistinct Group). In addition to these studies, we can now look at their water contents using the new Effective Single Particle Absorption Thickness (ESPAT) parameter map [8]. The ESPAT map measures the strength of the 3-μm absorption feature in single scattering albedo space. The strength of this feature and its relationship to water content has been calibrated to returned samples, which allows for water content to be derived from remote spectral data (i.e., Moon Mineralogy Mapper). The goal of this study is to examine how water content in the pyroclastic deposits varies with respect to the geometric, mineralogic, and physical properties of the localized pyroclastic deposits as measured by a previous study [i.e., 4]. A more complete version of this work is found in [9].

D Trang↗

On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events

Abstract Machine learned force fields typically require manual construction of training sets consisting of thousands of first principles calculations, which can result in low training efficiency and unpredictable errors when applied to structures not represented in the training set of the model. This severely limits the practical application of these models in systems with dynamics governed by important rare events, such as chemical reactions and diffusion. We present an adaptive Bayesian inference method for automating the training of interpretable, low-dimensional, and multi-element interatomic force fields using structures drawn on the fly from molecular dynamics simulations. Within an active learning framework, the internal uncertainty of a Gaussian process regression model is used to decide whether to accept the model prediction or to perform a first principles calculation to augment the training set of the model. The method is applied to a range of single- and multi-element systems and shown to achieve a favorable balance of accuracy and computational efficiency, while requiring a minimal amount of ab initio training data. We provide a fully open-source implementation of our method, as well as a procedure to map trained models to computationally efficient tabulated force fields.

36 MATERIALS SCIENCE↗