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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Phase Segmentation in Atom-Probe Tomography Using Deep Learning-Based Edge Detection

Abstract Atom-probe tomography (APT) facilitates nano- and atomic-scale characterization and analysis of microstructural features. Specifically, APT is well suited to study the interfacial properties of granular or heterophase systems. Traditionally, the identification of the interface between, for precipitate and matrix phases, in APT data has been obtained either by extracting iso-concentration surfaces based on a user-supplied concentration value or by manually perturbing the concentration value until the iso-concentration surface qualitatively matches the interface. These approaches are subjective, not scalable, and may lead to inconsistencies due to local composition inhomogeneities. We introduce a digital image segmentation approach based on deep neural networks that transfer learned knowledge from natural images to automatically segment the data obtained from APT into different phases. This approach not only provides an efficient way to segment the data and extract interfacial properties but does so without the need for expensive interface labeling for training the segmentation model. We consider here a system with a precipitate phase in a matrix and with three different interface modalities—layered, isolated, and interconnected—that are obtained for different relative geometries of the precipitate phase. We demonstrate the accuracy of our segmentation approach through qualitative visualization of the interfaces, as well as through quantitative comparisons with proximity histograms obtained by using more traditional approaches.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Expediting field-effect transistor chemical sensor design with neuromorphic spiking graph neural networks

Improving the sensitive and selective detection of analytes in a variety of applications requires accelerating the rational design of field-effect transistor (FET) chemical sensors. Achieving high-performance detection relies on identifying optimal probe materials that can effectively interact with target analytes, a process traditionally driven by chemical intuition and time-consuming trial-and-error methods. To address the difficulties in probe screening for FET sensor development, this work presents a methodology that combines neuromorphic machine learning (ML) architectures, specifically a hybrid spiking graph neural network (SGNN), with an enriched dataset of physicochemical properties through semi-automated data extraction using large language models. Achieving a classification accuracy of 0.89 in predicting sensor sensitivity categories, the SGNN model outperformed traditional ML techniques by leveraging its ability to capture both global physicochemical properties and sparse topological features through a hybrid modeling framework. Next-generation sensor design was informed by the actionable insights into the connections between material properties and sensing performance offered by the SGNN framework. Through virtual screening for the detection of per- and polyfluoroalkyl substances (PFAS) as a use case, the effectiveness of the SGNN model was further validated. Density functional theory simulations confirmed graphene as a promising active material for PFAS detection as suggested by the SGNN framework. By bridging gaps in predictive modeling and data availability, this integrated approach provides a strong foundation for accelerating advancements in FET sensor design and innovation.

Ferreira, Rodrigo Pires [Univ. of Chicago, IL (Uni↗
DOE OSTI2022

Gas scintillation mitigation in gas Cherenkov detectors for inertial confinement fusion (invited)

Gas Cherenkov detectors provide a time resolved measurement of the fusion burn in inertial confinement fusion experiments. The fusion rate delivers critical benchmark figures, such as burn width and bang time. Recent detector improvements pushed temporal resolution to 10 ps to make burn width measurements on igniting targets possible. First high temporal resolution measurements using CO 2 gas fills had a background signal with a long decay length (tail), which was caused by gas scintillation. This gas scintillation limits the ability of the detector to resolve short burn width and high frequency features in the fusion rate measurements. A thorough investigation of the cause of the tail and mitigation options for gas scintillation is presented here. As a near-term resolution, neon gas is being used to extract fusion burn histories. Paths forward for the next generation of gas Cherenkov detectors are identified including the usage of oxygen as a Cherenkov medium.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Energy dependence of polarized 𝛾⁢𝛾 → 𝑒 + ⁢ 𝑒− in peripheral Au+Au collisions at $\sqrt{s_{NN}}$ = 54.4 and 200 GeV with the STAR experiment at RHIC

We report the differential yields at mid-rapidity of the Breit-Wheeler process (𝛾⁢𝛾 → 𝑒 + ⁢𝑒 − ) in peripheral Au+Aucollisions at $\sqrt{s_{NN}}$ = 54.4 and 200 GeV with the STAR experiment at the Relativistic Heavy Ion Collider (RHIC), as a function of energy $\sqrt{s_{NN}}$, 𝑒 + ⁢𝑒 − transverse momentum 𝑝 T , 𝑝$^{2}_{T}$, invariant mass 𝑀 𝑒⁢𝑒 , and azimuthal angle. In the invariant mass range of 0.4 < 𝑀 𝑒⁢𝑒 < 2.6GeV/𝑐 2 at low transverse momentum (𝑝 T < 0.15GeV/𝑐), the yields increase while the pair √⟨𝑝$^{2}_{T}$⟩ decreases with increasing $\sqrt{s_{NN}}$, a feature that is correctly predicted by the QED calculation. Here, the energy dependencies of the measured quantities are sensitive to the nuclear form factor, infrared divergence and photon polarization. The data are compiled and used to extract the charge radius of the Au nucleus.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

(U) A Theoretical Study of Asay Foil Trajectories (V.02)

We consider the trajectory of a generic Asay foil ejecta momentum diagnostic sensor, for scenarios where ejecta are produced at a planar surface and fly ballistically through a perfect vacuum to the sensor. To do so, we build upon a previously established mathematical formalism derived for the analytic study of stationary sensors (i.e., piezopins). First, we derive the momentum conservation equation for the problem, in a form amenable to accelerating sensors, in terms of a generic ejecta source areal mass function (“source model”). This defines an integro-differential equation (IDE) for the foil trajectory. When ejecta production is instantaneous - as is generally assumed in momentum diagnostic data analyses - the IDE leads to an implicit and easily calculable closed-form solution for the foil trajectory in a perfect system, as long as the ejecta particle velocity distribution is twice-integrable. General properties of the instant-production trajectory solution indicate the existence of a boundary condition the particle velocity distribution must satisfy in order for the analytically predicted foil trajectories to be compatible with certain features commonly observed in foil data. This boundary condition is identical to one derived previously from a consideration of piezopin data. Armed with the analytic solution for instant production, we also consider various techniques used to extract time-dependent cumulative ejecta masses from foil trajectories, and derive an expression for the error imposed by using an approximated equation of motion. This analytic trajectory solution furthermore makes it possible to examine the common practice of presenting inferred cumulative ejecta masses as a function of a normalized implied velocity; we derive conditions under which this methodology is and is not meaningful. We also propose a strategy for extending the instant-production trajectory solution to time-dependent source functions.

42 ENGINEERING↗
DOE OSTI2021

DEIMoS: An Open-Source Tool for Processing High-Dimensional Mass Spectrometry Data

We present DEIMoS: Data Extraction for Integrated Multidimensional Spectrometry, a Python application programming interface and command-line tool for high-dimensional mass spectrometry data analysis workflows, offering ease of development and access to efficient algorithmic implementations. Functionality includes feature detection, feature alignment, collision cross section calibration, isotope detection, and MS/MS spectral deconvolution, with the output comprising detected features aligned across study samples and characterized by mass, CCS, tandem mass spectra, and isotopic signature. Notably, DEIMoS operates on N-dimensional data, largely agnostic to acquisition instrumentation: algorithm implementations utilize all dimensions simultaneously to (i) offer greater separation between features, improving detection sensitivity, (ii) increase alignment/feature matching confidence among datasets, and (iii) mitigate convolution artifacts in tandem mass spectra. We demonstrate DEIMoS with LC-IMS-MS/MS data, demonstrating the advantages of a multidimensional approach in each data processing step.

Colby, Sean M↗
NASA NTRS1992

Reduction of Marine Magnetic Data for Modeling the Main Field of the Earth

The marine data set archived at the National Geophysical Data Center (NGDC) consists of shipborne surveys conducted by various institutes worldwide. This data set spans four decades (1953, 1958, 1960-1987), and contains almost 13 million total intensity observations. These are often less than 1 km apart. These typically measure seafloor spreading anomalies with amplitudes of several hundred nanotesla (nT) which, since they originate in the crust, interfere with main field modeling. The source for these short wavelength features are confined within the magnetic crust (i.e., sources above the Curie isotherm). The main field, on the other hand, is of much longer wavelengths and originates within the earth's core. It is desirable to extract the long wavelength information from the marine data set for use in modeling the main field. This can be accomplished by averaging the data along the track. In addition, those data which are measured during periods of magnetic disturbance can be identified and eliminated. Thus, it should be possible to create a data set which has worldwide data distribution, spans several decades, is not contaminated with short wavelengths of the crustal field or with magnetic storm noise, and which is limited enough in size to be manageable for the main field modeling. The along track filtering described above has proved to be an effective means of condensing large numbers of shipborne magnetic data into a manageable and meaningful data set for main field modeling. Its simplicity and ability to adequately handle varying spatial and sampling constraints has outweighed consideration of more sophisticated approaches. This filtering technique also provides the benefits of smoothing out short wavelength crustal anomalies, discarding data recorded during magnetically noisy periods, and assigning reasonable error estimates to be used in the least square modeling. A useful data set now exists which spans 1953-1987.

Baldwin, R. T.↗
NASA NTRS1994

An object-oriented approach to nested data parallelism

This paper describes an implementation technique for integrating nested data parallelism into an object-oriented language. Data-parallel programming employs sets of data called 'collections' and expresses parallelism as operations performed over the elements of a collection. When the elements of a collection are also collections, then there is the possibility for 'nested data parallelism.' Few current programming languages support nested data parallelism however. In an object-oriented framework, a collection is a single object. Its type defines the parallel operations that may be applied to it. Our goal is to design and build an object-oriented data-parallel programming environment supporting nested data parallelism. Our initial approach is built upon three fundamental additions to C++. We add new parallel base types by implementing them as classes, and add a new parallel collection type called a 'vector' that is implemented as a template. Only one new language feature is introduced: the 'foreach' construct, which is the basis for exploiting elementwise parallelism over collections. The strength of the method lies in the compilation strategy, which translates nested data-parallel C++ into ordinary C++. Extracting the potential parallelism in nested 'foreach' constructs is called 'flattening' nested parallelism. We show how to flatten 'foreach' constructs using a simple program transformation. Our prototype system produces vector code which has been successfully run on workstations, a CM-2, and a CM-5.

Sheffler, Thomas J.↗
NASA NTRS2012

Constructing a Database from Multiple 2D Images for Camera Pose Estimation and Robot Localization

The LMDB (Landmark Database) Builder software identifies persistent image features (landmarks) in a scene viewed multiple times and precisely estimates the landmarks 3D world positions. The software receives as input multiple 2D images of approximately the same scene, along with an initial guess of the camera poses for each image, and a table of features matched pair-wise in each frame. LMDB Builder aggregates landmarks across an arbitrarily large collection of frames with matched features. Range data from stereo vision processing can also be passed to improve the initial guess of the 3D point estimates. The LMDB Builder aggregates feature lists across all frames, manages the process to promote selected features to landmarks, and iteratively calculates the 3D landmark positions using the current camera pose estimations (via an optimal ray projection method), and then improves the camera pose estimates using the 3D landmark positions. Finally, it extracts image patches for each landmark from auto-selected key frames and constructs the landmark database. The landmark database can then be used to estimate future camera poses (and therefore localize a robotic vehicle that may be carrying the cameras) by matching current imagery to landmark database image patches and using the known 3D landmark positions to estimate the current pose.

Wolf, Michael↗
NASA NTRSDate not supplied

Global 3D Data Visualization and Analysis Platform With Advanced Machine Learning Capabilities in Support of Lunar Exploration

Introduction: The science goals for NASA’s Artemis program include: a) Understanding the character and origin of lunar polar volatiles, b) Conducting experimental science in the lunar environment and c) Investigating and mitigating exploration risks [1]. The permanently shadowed regions (PSRs) on the Lunar south pole are expected to host large quantities of water-ice and volatiles that are important for sustainable Lunar exploration [2]. There are several missions such as onboard Korea Pathfinder Lunar Orbiter (KPLO: Korean name Danuri) with onboard ShadowCam camera [3], Astrobotic Peregrine Mission One [4], and other efforts underway to obtain high resolution topographic, minerals, volatiles and other information on the moon. We envision a need in immediate future for platforms to integrate these data sets, provide rendering and visualization capabilities in the context of a 3D Lunar globe for easier information access and analysis. NASA's Celestial Mapping System (CMS) [5] is developed to address the need for 3D tools for planetary science investigations, mission planning, in-situ operations, in a 3D-first design constructed around a unified view of a planetary globe. At present CMS provides many critical functionalities that include: 1) equipment planning and optimized placement on Lunar surface 2) line-of-sight (LOS) analysis 3) powerful measurement tools based on 3D terrain with realistic 3D models to represent rovers, astronauts and equipment 4) visualization of derived mapping products (e.g. resource maps), and 5) a data engine for hosting new observations that are not available in other contemporary lunar data tools [5, 7]. Planetary Data Ingestion: CMS can consume and analyze data from locally hosted and external third party sources. It is compatible with Open Geospatial Consortium (OGC) data and file standards and currently integrates datasets from the Astrogeology Science Center of USGS. This includes global and local data acquired from NASA (LRO, Clementine, Lunar Orbiter) and JAXA (SELENE/Kaguya), with capability of integrating more datasets. In addition, users can specify other WMS-hosted data endpoints, which CMS can then query and stream data from automatically. To set-up an automated process for ingestion and accurate rendering, visualization and analysis of external 3rd party planetary datasets within CMS, we initiated the process of ingesting unique dataset of super-enhanced images of the permanently shadowed regions (PSRs) at the lunar poles which were produced by the Hyper-effective nOise Removal U-net Software (HORUS) tool [8]. This tool was developed to enhance the extremely low-light images of the interior of PSRs and provide the ability to see within these regions at and discern surface features (i.e. boulders and craters) down to 3 meters in size. We focused on the Nobile region on the Lunar south pole, selected site for VIPER mission and stitched several images to create a high-resolution map within one of the PSR of Nobile crater. Figure 1 shows the dark PSR zone form the original NAC layer of LRO as the base layer (left image) and the illuminated areas within that crater (center) which was created by ingesting and merging several of HORUS generated images. At present we employ a semi-automated process to ensure spatial accuracy and merger of several overlapping zones. However, we are in the process of completely automating this process by employing AI based techniques that would rank, sort, and stack the images based on their information density. The georectification of the images would employ selected features. Analysis on Ingested Planetary Datasets: Once an external planetary data-set is successfully ingested, georectified and merged seamlessly as a data-layer; CMS’ numerous analysis tools can be used on this data. A Line of Sight (LOS) tool has been developed for CMS which analyzes terrain profiles and obstructions to determine visibility for remote observers [5,6]. Figure 1 (right image) shows the viewshed analysis on the same PSR in the Nobile region. The yellow pin shows the observer location outside the PSR. The yellow area shows the visible part of PSR. The obstructed area with no visibility for the observer is shown in red. The Measurements tool allows the user to take area and distance measurements of features on the terrain using various shapes. Measurement type can be specified in a number of ways: Line, Path, Polygon, Circle, Ellipse, Square, Rectangle or Freehand. Once the shape is specified, elevation information can then be extracted along each of these shapes. Figure 2 (left) shows the measurements performed on a crater n illuminated PSR in Nobile region. The equipment placement tool allows the user to place a 3D equipment model at a desired location and analyze its coverage area. The equipment placement tool is coupled with LOS to determine the coverage. Figure 2 (right) shows an equipment placed on the Lunar terrain and it’s coverage area. The red rays are blocked sight lines and the green rays are non-obstructed sight lines with the cyan lines showing the point of intersection with the terrain. More details are provided in the video demonstrations in Reference 5. Overcoming Polar Distortions: 3D geospatial applications exhibit significant distortions in polar imagery due to several reasons: 1) distortions in the source imagery, 2) incompatible tessellation algorithms at the poles, and 3) map projections. We are leveraging new tessellation algorithms and reprojecting data using projections that are better suited for Lunar poles. The goal is to seamlessly switch to polar projections while maintaining 3D view and navigation.

Maps↗
NASA NTRSDate not supplied

Global 3D Data Visualization and Analysis Platform with Advanced Machine Learning Capabilities in Support of Lunar Exploration

Introduction: The science goals for NASA’s Artemis program include: a) Understanding the character and origin of lunar polar volatiles, b) Conducting experimental science in the lunar environment and c) Investigating and mitigating exploration risks. The permanently shadowed regions (PSRs) on the Lunar south pole are expected to host large quantities of water-ice and volatiles that are important for sustainable Lunar exploration. There are several missions such as onboard Korea Pathfinder Lunar Orbiter (KPLO: Korean name Danuri) with onboard ShadowCam camera, Astrobotic Peregrine Mission One [4], and other efforts underway to obtain high resolution topographic, minerals, volatiles and other information on the moon. We envision a need in immediate future for platforms to integrate these data sets, provide rendering and visualization capabilities in the context of a 3D Lunar globe for easier information access and analysis. NASA's Celestial Mapping System (CMS) is developed to address the need for 3D tools for planetary science investigations, mission planning, in-situ operations, in a 3D-first design constructed around a unified view of a planetary globe. At present CMS provides many critical functionalities that include: 1) equipment planning and optimized placement on Lunar surface 2) line-of-sight (LOS) analysis 3) powerful measurement tools based on 3D terrain with realistic 3D models to represent rovers, astronauts and equipment 4) visualization of derived mapping products (e.g. resource maps), and 5) a data engine for hosting new observations that are not available in other contemporary lunar data tools. Planetary Data Ingestion: CMS can consume and analyze data from locally hosted and external third party sources. It is compatible with Open Geospatial Consortium (OGC) data and file standards and currently integrates datasets from the Astrogeology Science Center of USGS. This includes global and local data acquired from NASA (LRO, Clementine, Lunar Orbiter) and JAXA (SELENE/Kaguya), with capability of integrating more datasets. In addition, users can specify other WMS-hosted data endpoints, which CMS can then query and stream data from automatically. To set-up an automated process for ingestion and accurate rendering, visualization and analysis of external 3rd party planetary datasets within CMS, we initiated the process of ingesting unique dataset of super-enhanced images of the permanently shadowed regions (PSRs) at the lunar poles which were produced by the Hyper-effective nOise Removal U-net Software (HORUS) tool. This tool was developed to enhance the extremely low-light images of the interior of PSRs and provide the ability to see within these regions at and discern surface features (i.e. boulders and craters) down to 3 meters in size. We focused on the Nobile region on the Lunar south pole, selected site for VIPER mission and stitched several images to create a high-resolution map within one of the PSR of Nobile crater. Figure 1 shows the dark PSR zone form the original NAC layer of LRO as the base layer (left image) and the illuminated areas within that crater (center) which was created by ingesting and merging several of HORUS generated images. At present we employ a semi-automated process to ensure spatial accuracy and merger of several overlapping zones. However, we are in the process of completely automating this process by employing AI based techniques that would rank, sort, and stack the images based on their information density. The georectification of the images would employ selected features. Analysis on Ingested Planetary Datasets: Once an external planetary data-set is successfully ingested, georectified and merged seamlessly as a data-layer; CMS’ numerous analysis tools can be used on this data. A Line of Sight (LOS) tool has been developed for CMS which analyzes terrain profiles and obstructions to determine visibility for remote observers. Figure 1 (right image) shows the viewshed analysis on the same PSR in the Nobile region. The yellow pin shows the observer location outside the PSR. The yellow area shows the visible part of PSR. The obstructed area with no visibility for the observer is shown in red. The Measurements tool allows the user to take area and distance measurements of features on the terrain using various shapes. Measurement type can be specified in a number of ways: Line, Path, Polygon, Circle, Ellipse, Square, Rectangle or Freehand. Once the shape is specified, elevation information can then be extracted along each of these shapes. Figure 2 (left) shows the measurements performed on a crater n illuminated PSR in Nobile region. The equipment placement tool allows the user to place a 3D equipment model at a desired location and analyze its coverage area. The equipment placement tool is coupled with LOS to determine the coverage. Figure 2 (right) shows an equipment placed on the Lunar terrain and it’s coverage area. The red rays are blocked sight lines and the green rays are non-obstructed sight lines with the cyan lines showing the point of intersection with the terrain. More details are provided in the video demonstrations in Reference 5. Overcoming Polar Distortions: 3D geospatial applications exhibit significant distortions in polar imagery due to several reasons: 1) distortions in the source imagery, 2) incompatible tessellation algorithms at the poles, and 3) map projections. We are leveraging new tessellation algorithms and reprojecting data using projections that are better suited for Lunar poles. The goal is to seamlessly switch to polar projections while maintaining 3D view and navigation.

Maps↗
DOE OSTI2019

Deep learning as a tool for neural data analysis: Speech classification and cross-frequency coupling in human sensorimotor cortex

A fundamental challenge in neuroscience is to understand what structure in the world is represented in spatially distributed patterns of neural activity from multiple single-trial measurements. This is often accomplished by learning a simple, linear transformations between neural features and features of the sensory stimuli or motor task. While successful in some early sensory processing areas, linear mappings are unlikely to be ideal tools for elucidating nonlinear, hierarchical representations of higher-order brain areas during complex tasks, such as the production of speech by humans. Here, we apply deep networks to predict produced speech syllables from a dataset of high gamma cortical surface electric potentials recorded from human sensorimotor cortex. We find that deep networks had higher decoding prediction accuracy compared to baseline models. Having established that deep networks extract more task relevant information from neural data sets relative to linear models (i.e., higher predictive accuracy), we next sought to demonstrate their utility as a data analysis tool for neuroscience. We first show that deep network's confusions revealed hierarchical latent structure in the neural data, which recapitulated the underlying articulatory nature of speech motor control. We next broadened the frequency features beyond high-gamma and identified a novel high-gamma-to-beta coupling during speech production. Finally, we used deep networks to compare task-relevant information in different neural frequency bands, and found that the high-gamma band contains the vast majority of information relevant for the speech prediction task, with little-to-no additional contribution from lower-frequency amplitudes. Together, these results demonstrate the utility of deep networks as a data analysis tool for basic and applied neuroscience.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Comprehensive Neural Posterior Estimation for Galaxy-Galaxy Strong Lensing

We present a deep learning model based on neural posterior estimation (NPE) for comprehensive extraction of astrophysical parameters from galaxy-scale strong gravitational lenses. The unprecedentedly large amount of galaxy-scale strong lenses expected in future cosmological surveys (${\cal O}(10^5)$) promises to enable valuable statistical constraints in various studies ranging from galaxy formation to the nature of dark matter, but it also poses a significant challenge for traditional modelling pipelines. To this end, our automated model includes several new, state-of-the-art features and approaches leveraging the framework of simulation-based inference (SBI). We infer a total of 20 parameters describing the mass and light profiles of both lens and source galaxies, using simulated raw multi-band data modelled under noise and observing conditions expected by the Legacy Survey of Space and Time (LSST), with its summary statistics generated by a residual network. We examine the efficacy of multi-band data in extracting nearly 20 model parameters simultaneous from strong lensing images including lens light. Finally, We perform a comprehensive set of diagnostics for SBI models, evaluating the model's prediction accuracy, stability, and uncertainty quantification.

Zhao, Roy J. [Chicago U., KICP]↗
DOE OSTI2018

Influence of Microbial Membranes on Biofilm Formation, Scaling Reactions, and Production Chemistry in Engineered Energy Systems (Final Report)

Humans are engineering the deep subsurface for the purposes of energy-capture, energy-storage, and environmental mitigation. Despite the potential for microbial communities to significantly alter the effectiveness of these technologies, we have historically lacked a clear understanding of how microbial cells interact in a fractured shale system. Existing knowledge has been heavily based on genomic information, lacking studies on in situ physiologies, kinetic rates, and attachment mechanisms governing biogeochemical reactions in the system. The overarching goal of this research was to advance understanding of engineered hydrocarbon extraction systems as they evolve from newly developed environments to mature use. Plasma membranes protect microbial cells, mediate many critical functions, and respond to intracellular cues and ecological perturbations through physicochemical modifications. The project objectives were to 1) characterize variables influencing growth and membrane features of shale taxa, 2) characterize the interactions between shale matrices and microorganisms and 3) elucidate engineered and environmental processes driving biogeochemical signatures at the field scale. Objectives were realized through laboratory experiments involving growth of pure cultures and enrichments in continuous culture and biofilms; access to samples from two DOE-NETL funded energy-capture sites: Marcellus Shale Energy and Environmental Laboratory (MSEEL and MSEEL II); and through collaborations with scientists and engineers at the Environmental Molecular Science Laboratory (EMSL) and National Energy Technology Laboratory (NETL). Key findings showed (a) Halanaerobium congolense WG10 makes its membrane more fluid and thicker through increasing its polyunsaturated fatty acid (PUFA) composition under non-optimal salinities (7% and 20%) compared to the optimum (13% NaCl); (b) anionic phospholipids within the plasma membrane are important for high salinity tolerance in H. congolense WG10 while zwitterionic species modulate biofilm physiologies in both isolate and mixed cultures, and (c) tyrosine accumulation with overexpression of Na+/H+ antiporters are essential for osmoprotection in H. congolense WG10 under high salinity while upregulation of aromatic amino acid synthesis and cell envelope maintenance underpin biofilm formation. It is clear from these results that microbial persistence in fractured shale reservoirs under environmental and engineered perturbations requires strategic plasma membrane lipid chemistry adjustments and metabolic restructuring, with implications for improved shale microbiology management and more efficient hydrocarbon extraction approaches targeting microorganisms.

03 NATURAL GAS↗
DOE OSTI2023

Convoluted filtering for process cycle modeling

Principles of materials science and engineering, physics, mathematics, and information science are used to extract knowledge and insights from the process-structure–property-performance relationships hidden in materials data. The process-structure modeling can be accelerated without loss of interpretability, with artificial intelligence tools that mimic the salient features of the process and process-structure relations. In this work, a novel convoluted model-filtering technique was exploited to build and successfully train the Convoluted Filter (CoFi) artifacts for Fe-based alloy heat treatment cycles. The artifacts were pre-trained to filter out deep models that change the surrogate microstructure state after the heat treatment at ambient conditions. Direct representation of the thermal cycle features within knowledge Graph facilitated development of meaningful data models for microstructure evolution, which reduce overfitting to limited datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Fractal breakage of porous carbonate sand particles: Microstructures and mechanisms

In situ, three-dimensional (3D) characterizations of particle breakage in porous carbonate sands are presented, for the first time, with synchrotron-based micro computed tomography. Evolution of grain-scale characteristics are identified and quantified via elaborate image processing and topology analyses. The sequential 3D images reveal distinctly different fracture mechanisms for carbonate sands from silica sands. The angular shape of carbonate sand particles facilitates bending fracture, and particles with a lower sphericity and a higher porosity are more prone to break. 3D crack networks extracted from fractured particles imply considerable cleavage along initial pores. The fractal dimension of crack networks increases with external loading due to crack branching via cleavage. The resultant fragment size distribution also appears fractal and the fractal feature is valid down to the breakage limit of calcium carbonate. Crack propagation along the initial pores reduces the energy barrier for particle breakage and thus fracture strength of particles

Carbonate sands↗
DOE OSTI2019

Methylation protocol for the retrospective detection of isopropyl-, pinacolyl- and cyclohexylmethylphosphonic acids, indicative markers for the nerve agents sarin, soman and cyclosarin, at low levels in soils using EI-GC–MS

A practical and efficient protocol for the derivatization and detection by GC-EI-MS of isopropyl-, pinacolyl- and cyclohexylmethylphosphonic acids, key diagnostic degradation products of the nerve agents sarin, soman and cyclosarin respectively, in six different types of soil matrices is presented here. The method involves the in situ conversion of the phosphonic acids to their respective methyl esters using trimethyloxonium tetrafluoroborate when present in the soils at low levels (10 μg g -1 ) without any prior extractions or soil preparation. The soils employed in our study were Nebraska EPA soil, Georgia soil, silt, Virginia type A soil, regular sand and Ottawa sand and were chosen for their vast differences in composition and physical features. Appealing attributes of the protocol include its rapidity (t < 30 min), mildness (ambient temperature), and practicality that includes the production of the phosphonic methyl esters that can be easily detected by GC-EI–MS and corroborated with the instrument&#x27;s internal NIST spectral library or the Organisation for the Prohibition of Chemical Weapons (OPCW) central analytical database (OCAD v.21_2019). The overall efficacy of the protocol was then tested on a soil sample featured in the 44th OPCW PT that our laboratory participated in. After preparing the soil so as to give pinacolyl methylphosphonic acid at a 5 μg g -1 concentration, the acid was successfully methylated and detected by GC-EI-MS. The protocol's performance mirrors that of the universally employed diazomethane protocol but accomplishes this without any of the explosive hazards and time consuming reagent preparation commonly associated with it.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Denoising Autoencoder for Reconstructing Sensor Observation Data and Predicting Evapotranspiration: Noisy and Missing Values Repair and Uncertainty Quantification

Abstract Machine learning (ML) methods applied in scientific research often deal with interrelated features in high‐dimensional data. Reducing data noise and redundancy is needed to increase prediction accuracy and efficiency especially when dealing with data from field sensors. We explored an unsupervised learning method, the denoising autoencoder (DAE), to extract the underlying data structure from noisy raw data in the context of predicting hydrologic quantities from multiple field sensors. These sensors have intrinsic instrumental noise and occasional malfunctions that cause missing values. Our DAE neural network reconstructed meteorological sensor data containing noise and missing values to predict evapotranspiration in a mountainous watershed. The DAE reconstructed the sensor variables with a mean coefficient of determination value of 0.77 across 15 dimensions representing individual sensors. It reduced variance and bias uncertainties compared to a classical autoencoder model. The reconstruction quality varied across dimensions depending on their cross‐correlation and alignment with the underlying data structure. Uncertainties arising from the model structure were overall higher than those resulting from data corruption. We attached the DAE structure to a downstream ET‐prediction neural network in three formats and achieved reasonably accurate ET predictions . The use of the DAE notably reduced variance uncertainty in ET prediction. However, excessive variance reduction may be accompanied by an increase in bias due to the intrinsic bias‐variance tradeoff. Our method of evaluating and reducing uncertainties in aggregated data from different sources can be used to improve predictive models, process understanding, and uncertainty quantification for better water resource management. Plain Language Summary We present a machine learning method, namely the denoising autoencoder, which reduces the effects of data noise and missing values typically present in scientific data sets collected through sensor measurements. This method selects the most relevant information from noisy raw data collected by the instruments and fills in missing values. To demonstrate the effectiveness of our method, we applied it to predict evapotranspiration, a hydrologic variable that represents the water moved from the land surface to the atmosphere through a combination of evaporation and plant water use (transpiration). We also used a random sampling technique (the Monte Carlo method) to compare the uncertainty in the predictions when using the raw and noisy data versus the reconstructed data. The denoising process produced more accurate predictions of evapotranspiration with less uncertainty. Improved predictions of evapotranspiration can lead to a better understanding and accounting of water budgets. This ML approach is broadly suitable for a wide variety of applications that involve noisy sensor data with missing values. Key Points We used a denoising autoencoder (DAE) neural network to reduce noise in meteorological and soil sensor observations by on average We used Monte Carlo sampling to estimate the bias and variance of all model outputs, including uncertainty sources from data and the model We attached the DAE component to a downstream neural network to predict ET with the variance reduced by , compared to that without the DAE

denoising autoencoder↗