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DOE OSTI2025

Clear as mud redefined: Tunable transparent mineral scaffolds for visualizing microbial processes below ground

Microbes inhabiting complex porous microenvironments in sediments and aquifers catalyze reactions that are critical to global biogeochemical cycles and ecosystem health. However, the opacity and complexity of porous sediment and rock matrices have considerably hindered the study of microbial processes occurring within these habitats. Here, we generated microbially compatible, optically transparent mineral scaffolds to visualize and investigate microbial colonization and activities occurring in these environments, in laboratory settings and in situ. Using inexpensive synthetic cryolite mineral, we produced optically transparent scaffolds mimicking the complex 3D structure of sediments and rocks by adapting a suspension-based, freeze-casting technique commonly used in materials science. Fine-tuning of parameters, such as freezing rate and choice of solvent, provided full control of pore size and architecture. The combined effects of scaffold porosity and structure on the movement of microbe-sized particles, tested using velocity tracking of fluorescent beads, showed diverse yet reproducible behaviors. The scaffolds we produced are compatible with epifluorescence microscopy, allowing the fluorescence-based identification of colonizing microbes by DNA-based staining and fluorescence in situ hybridization (FISH) to depths of 100 µm. Additionally, Raman spectroscopy analysis indicates minimal background signal in regions used for measuring deuterium and 13 C enrichment in microorganisms, highlighting the potential to directly couple D 2 O or 13 C stable isotope probing and Raman-FISH for quantifying microbial activity at the single-cell level. To demonstrate the relevance of cryolite scaffolds for environmental field studies, we visualized their colonization by diverse microorganisms within rhizosphere sediments of a coastal seagrass plant using epifluorescence microscopy. The tool presented here enables highly resolved, spatially explicit, and multimodal investigations into the distribution, activities, and interactions of underground microbes typically obscured within opaque geological materials until now.

36 MATERIALS SCIENCE↗

NASA NTRS1985

On the identification of a highly augmented airplane

The results of applying linear least squares and maximum likelihood estimation procedures to flight data from the AFTI/F-16 airplane are presented. Data from two flight control system modes are analyzed. It is shown that though a simple aerodynamic model structure is adequate for the simple mode, a more complicated model is necessary to adequately describe the highly augmented mode. The effect of augmentation of roll control is shown to be visible in the control parameters.

Batterson, J. G.↗

DOE OSTI2022

In situ visualization of multicomponents coevolution in a battery pouch cell

Lithium-ion battery (LIB) is a broadly adopted technology for energy storage. With increasing demands to improve the rate capability, cyclability, energy density, safety, and cost efficiency, it is crucial to establish an in-depth understanding of the detailed structural evolution and cell-degradation mechanisms during battery operation. Here, we present a laboratory-based high-resolution and high-throughput X-ray micro–computed laminography approach, which is capable of in situ visualizing of an industry-relevant lithium-ion (Li-ion) pouch cell with superior detection fidelity, resolution, and reliability. This technique enables imaging of the pouch cell at a spatial resolution of 0.5 μm in a laboratory system and permits the identification of submicron features within cathode and anode electrodes. We also demonstrate direct visualization of the lithium plating in the imaged pouch cell, which is an important phenomenon relevant to battery fast charging and low-temperature cycling. Our development presents an avenue toward a thorough understanding of the correlation among multiscale structures, chemomechanical degradation, and electrochemical behavior of industry-scale battery pouch cells.

25 ENERGY STORAGE↗

NASA NTRS2013

Human and Natural Influences on the Changing Thermal Structure of the Atmosphere

Since the late 1970s, satellite-based instruments have monitored global changes in atmospheric temperature. These measurements reveal multidecadal tropospheric warming and stratospheric cooling, punctuated by short-term volcanic signals of reverse sign. Similar long- and short-term temperature signals occur in model simulations driven by human-caused changes in atmospheric composition and natural variations in volcanic aerosols. Most previous comparisons of modeled and observed atmospheric temperature changes have used results from individual models and individual observational records. In contrast, we rely on a large multimodel archive and multiple observational datasets. We show that a human-caused latitude/altitude pattern of atmospheric temperature change can be identified with high statistical confidence in satellite data. Results are robust to current uncertainties in models and observations. Virtually all previous research in this area has attempted to discriminate an anthropogenic signal from internal variability. Here, we present evidence that a human-caused signal can also be identified relative to the larger "total" natural variability arising from sources internal to the climate system, solar irradiance changes, and volcanic forcing. Consistent signal identification occurs because both internal and total natural variability (as simulated by state-of-the-art models) cannot produce sustained global-scale tropospheric warming and stratospheric cooling. Our results provide clear evidence for a discernible human influence on the thermal structure of the atmosphere.

Santer, Benjamin D.↗

DOE OSTI2023

The large-area hybrid-optics CLAS12 RICH: First years of data-taking

The CLAS12 deep-inelastic scattering experiment at the upgraded 12 GeV continuous electron beam accelerator facility of Jefferson Lab conjugates luminosity and wide acceptance to study the 3D nucleon structure in the yet poorly explored valence region, and to perform precision measurements in hadron spectroscopy. A large area ring-imaging Cherenkov detector has been designed to achieve the required hadron identification in the momentum range from 3 GeV/c to 8 GeV/c, with the kaon rate about one order of magnitude lower than the rate of pions and protons. The adopted solution comprises aerogel radiator and composite mirrors in a novel hybrid optics design, where either direct or reflected light could be imaged in a high-packed and high-segmented photon detector. The first RICH module was assembled during the second half of 2017 and installed at the beginning of January 2018, in time for the start of the experiment. The second RICH module, planned with the goal to be ready for the beginning of the operation with polarized targets, has been timely built despite the complications caused by the pandemic crisis and successfully installed in June 2022. Finally, the detector performance is here discussed with emphasis on the operation and stability during the data-taking, calibration and alignment procedures, reconstruction and pattern recognition algorithms, and particle identification.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2026

Navigating Large Chemical Spaces Using Graph Theory and Integer Programming

Navigating and analyzing large chemical spaces are necessary to accelerate the design and discovery of new molecules and chemical processes. In this work, we introduce a computational framework that integrates graph theory and integer programming to enable the efficient navigation of large chemical spaces. Our framework represents the chemical space as a graph, wherein nodes represent molecules and edges represent the degree of similarity or connectivity based on domain-specific information. Using the graph representation, we identify representative molecules by computing the so-called minimum dominating set (MDS), which in our context is the minimum set of molecules that is connected to all other molecules. We present a suite of solution strategies for the MDS problem including heuristic and rigorous integer programming (IP) approaches. We show that these approaches allow us to capture physicochemical properties and domain-specific logic and constraints, facilitating the identification of molecules with the target properties. We demonstrate the effectiveness of the proposed approach by navigating the chemical space of per- and polyfluoroalkyl substances (PFAS); this comprises approximately 15,000 molecular structures. We compare our framework against traditional dimensionality reduction and clustering methods such as t-SNE and K-means clustering.

Chemical structure↗

DOE OSTI2021

Effects of Surface and Top Wind Shear on the Spatial Organization of Marine Stratocumulus-Topped Boundary Layers

Typically, the convective nature of Stratocumulus topped boundary layers (STBL) involves the motion of updrafts and downdrafts, driven by surface fluxes and radiative cooling, respectively. The balance between shear and buoyant forcings at the surface can determine the organization of updrafts between cellular and roll structures. We investigate the effect of varying shear at the surface and top of the STBL using Large Eddy Simulations, taking DYCOMS II RF01 as a base case. We focus on spatial identification of the following features: coherent updrafts and downdrafts, and observe how they are affected by varying shear. Stronger surface shear organizes the updrafts in rolls, causes less well-mixed thermodynamic profiles, and decreases cloud fraction and liquid water path (LWP). Stronger top shear also decreases cloud fraction and LWP more than surface shear, by thinning the cloud from the top. Features with stronger top than surface shear are associated with a net downward momentum transport and show early signs of decoupling. Classifying updrafts and downdrafts based on their vertical span and horizontal size confirms the dominance of tall objects spanning the whole STBL. Tall objects occupy 30% of the volume in the STBL, while short ones occupy less than 1%. For updraft and downdraft fluxes, these tall objects explain 65% of the vertical velocity variance and 83% of the buoyancy flux, on average. Stronger top shear also weakens the contribution of downdrafts to the turbulent fluxes and tilts the otherwise vertical development of updrafts.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Optical properties of vacancies in aluminum oxide (𝛼−Al 2 ⁢O 3 ) from first principles

We employ first-principles calculations based on hybrid density functional theory to investigate the structural and optical properties of the oxygen vacancy (𝑉 O ) and aluminum vacancy (𝑉 Al ) in 𝛼−Al 2 ⁢O 3 , the most stable (corundum) phase of alumina. Our calculations facilitate the identification of experimental excitation and luminescence spectra with specific electronic transitions at the vacancy sites. The absorption line shape for excitation of an electron at 𝑉$^0_O$ to the conduction-band minimum (CBM) is in excellent agreement with the 6.1 eV band detected by optical absorption spectroscopy, and we find that the 5.9 eV absorption band is generated by an internal electron transition at 𝑉$^0_O$. We confirm that the slowly decaying 3.0 eV emission band of the 𝐹 center is due to a triplet-singlet transition at 𝑉$^0_O$. Our calculations also reveal that the 4.8 eV/5.4 eV absorption and 3.8 eV emission bands assigned to the 𝐹 + center are generated by internal transitions at 𝑉$^{+1}_O$. The line shape for the excitation of an electron from 𝑉$^{+1}_O$ to the CBM agrees well with an absorption band at 6.4 eV, while the recombination of an electron with 𝑉$^{+2}_O$ also produces luminescence around 3.8 eV, but with a considerably broader line shape. For Al vacancies, we confirm that the most prevalent configuration in 𝛼−Al 2 ⁢O 3 is a split-vacancy configuration 𝑉 Al,s , and we calculate migration barriers for different directions in the corundum crystal. We predict absorption and emission spectra for the excitation and recombination of an electron localized at 𝑉$^{−3}_{Al}$ and 𝑉$^{−3}_{Al,s}$ sites with the CBM. The line shapes of the two 𝑉 Al configurations overlap and are considerably broader than the spectra corresponding to 𝑉 O .

36 MATERIALS SCIENCE↗

DOE OSTI2021

FY21 Progress Report: SRNL Analysis of ICCWR LCM and WAMS data for Corrosion and Cracking

The development of algorithms for machine learning and data analysis for the 3013 Surveillance Program is a collaborative effort by the Savannah River National Laboratory (SRNL) and the University of South Carolina (USC). For corrosion detection, Laser Confocal Microscope (LCM) or Wide Area 3D Measurement System (WAMS) data is extracted from large binary files, with software written to convert the data to physical attributes (e.g., height, color and grayscale values; all as functions of a location in a plane projection). A user-friendly Matlab Graphical User Interface (GUI) that reads data from either LCM or WAMS files was developed to integrate input data with software developed for processing and evaluation. The GUI can selectively download binary data, interrogate data attributes, label data, flag significant features, execute Machine Learning (ML) algorithms, output parameters for trained ML algorithms, report ML model accuracy with respect to labeled data, and generate graphical representations for various analyses. Features can be called out by user-specified thresholds, manual labeling or machine learning algorithms when they have been completed. The ability to rapidly label data is important because of the volume of data required for training machine learning algorithms. The GUI has the flexibility to allow addition of improved ML algorithms, methods for data visualization, and statistical computations. Statistical analyses via the GUI include areas of pits within a defined range of pit depths, correlations between Red-Green-Blue (RGB) or grayscale intensity and relative surface height, covariances between values associated with features, and feature histograms. The development of supervised machine learning algorithms, however, has been hindered by a lack of training data. The machine learning algorithms for crack identification are being refined but require improvements to the true positive rate for crack detection. This shortcoming is an artifact of the limited training data currently available, perhaps more so than the structure of the neural networks. At present, the best results are had from a consensus over an ensemble of randomly generated Deep Neural Network (DNN) or Convolutional Neural Network (CNN) algorithms. Although the consensus accuracy method has yielded optimum true positive and true negative rates in excess of 80%, additional validation testing is necessary. In addition to the suite of LCM data that was initially used, and which represents the majority of the work presented in this report, WAMS image data was also reviewed at a preliminary level. The review included a comparison between image resolution and dynamic range for each method. WAMS (ZON file) image data was found to have a pixel pitch of 3.69μm compared to 1 μm for the LCM (vk4 file) data, which implies a lower resolution for the WAMS images. Conversely, the ratio of dynamic range of the WAMS data to the LCM data was approximately 41:20 for height data, suggesting that information from WAMS should more accurately determine the depth of pits. At present, the significance of the greater dynamic range of the WAMS data relative to the LCM data has not yet been evaluated.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1972

Astronaut observations from lunar orbit and their geologic significance.

To supplement orbital photography and other remotely sensed data, visual observations were made of 15 lunar surface targets during Apollo mission 15. Among the significant results are (1) characterization of the floor material of Tsiolkovsky as no darker than the average (Eratosthenian) mare material, and interpretration of the lineated unit on the crater rim as a rock avalanche; (2) identification of layers on the wall of the crater Picard, which is probably volcanic in origin, (3) explanation of the ray-excluded zone of the crater Proclus as the result of structurally controlled ray shadowing; (4) observation of cinder cones in the Littrow area with dark haloes that probably are composed of pyroclastic deposits; and (5) recognition that the termini of numerous sinuous rilles in Oceanus Procellarum are flooded with younger mare materials that may have covered older terminal deposits.

El-Baz, F.↗

NASA NTRS1975

The human controller in car following

The man machine interface between the human driver and his automobile during car following tasks was examined. A direct connection between models of the human operator and the theory of optimal control was established for car following situations involving both linear and nonlinear car dynamics. Results obtained from several types of mathematical models are discussed. Conventional parameter identification techniques were used to obtain the parameters of these models by comparing their performance to data obtained by aerial photogrammetry. The results indicate that there are two general classes of model structures: models assumed to have preview information and models without preview.

Burnham, G. O.↗

NASA NTRS1983

The C2H, C2, and CN electronic absorption bands in the carbon star HD 19557

Infrared spectrophotometry of the R-type carbon star HD 19557 is presented. Two unusual spectroscopic features are seen: a 3.1 micron band is lacking and a 2.8 micron band is present. Identifications are proposed for three previously unreported stellar absorption bands with electronic sequences of C2, CN, and C2H. The latter is proposed to be responsible for the 2.8 micron feature. The atmospheric structure of the star is studied with synthetic spectra, and an effective temperature between 2600 K and 3000 K is suggested. No SiC emission is seen at 11.3 microns, indicating that grain formation is not a viable process around the star. The lack of dust in R stars may suggest a salient difference between R and N types.

Goebel, J. H.↗

NASA NTRS1985

Shuttle-attached Antenna Flight Experiment Definition Study (FEDS)

The control algorithms, techniques, and hardware which would be required to support whether flight experiments of large space structures control are assessed for a 55-meter diameter wrap-rib reflector with a three degree-of-freedom gimbal. Strowman requirements were established for geometry, mass property, and elastic mode identification as well as for control and slewing. A five-body simulation of the Shuttle and test article was built with the ALLFLEX computer program. A maximum likelihood estimator, the flight experiment timeline, and the LSS control development test plan are discussed.

Hannan, G. J.↗

NASA NTRS1987

IECON '87: Industrial applications of control and simulation; Proceedings of the 1987 International Conference on Industrial Electronics, Control, and Instrumentation, Cambridge, MA, Nov. 3, 4, 1987

Recent advances in control-system design and simulation are discussed in reviews and reports. Among the topics considered are fast algorithms for generating near-optimal binary decision programs, trajectory control of robot manipulators with compensation of load effects via a six-axis force sensor, matrix integrators for real-time simulation, a high-level control language for an autonomous land vehicle, and a practical engineering design method for stable model-reference adaptive systems. Also addressed are the identification and control of flexible-limb robots with unknown loads, adaptive control and robust adaptive control for manipulators with feedforward compensation, adaptive pole-placement controllers with predictive action, variable-structure strategies for motion control, and digital signal-processor-based variable-structure controls.

Hartley, Tom T.↗

NASA NTRS2000

Wormhole Formation in RSRM Nozzle Joint Backfill

The RSRM nozzle uses a barrier of RTV rubber upstream of the nozzle O-ring seals. Post flight inspection of the RSRM nozzle continues to reveal occurrence of "wormholes" into the RTV backfill. The term "wormholes", sometimes called "gas paths", indicates a gas flow path not caused by pre-existing voids, but by a little-understood internal failure mode of the material during motor operation. Fundamental understanding of the mechanics of the RSRM nozzle joints during motor operation, nonlinear viscoelastic characterization of the RTV backfill material, identification of the conditions that predispose the RTV to form wormholes, and screening of candidate replacement materials is being pursued by a joint effort between Thiokol Propulsion, NASA, and the Army Propulsion & Structures Directorate at Redstone Arsenal. The performance of the RTV backfill in the joint is controlled by the joint environment. Joint movement, which applies a tension and shear load on the material, coupled with the introduction of high pressure gas in combination create an environment that exceeds the capability of the material to withstand the wormhole effect. Little data exists to evaluate why the material fails under the modeled joint conditions, so an effort to characterize and evaluate the material under these conditions was undertaken. Viscoelastic property data from characterization testing will anchor structural analysis models. Data over a range of temperatures, environmental pressures, and strain rates was used to develop a nonlinear viscoelastic model to predict material performance, develop criteria for replacement materials, and quantify material properties influencing wormhole growth. Three joint simulation analogs were developed to analyze and validate joint thermal barrier (backfill) material performance. Two exploratory tests focus on detection of wormhole failure under specific motor operating conditions. A "validation" test system provides data to "validate" computer models and predictions. Finally, two candidate replacement materials are being screened and "validated" using the developed test systems.

Stevens, J.↗

NASA NTRS2012

Strategies for Distinguishing Abiotic Chemistry from Martian Biochemistry in Samples Returned from Mars

A key goal in the search for evidence of extinct or extant life on Mars will be the identification of chemical biosignatures including complex organic molecules common to all life on Earth. These include amino acids, the monomer building blocks of proteins and enzymes, and nucleobases, which serve as the structural basis of information storage in DNA and RNA. However, many of these organic compounds can also be formed abiotically as demonstrated by their prevalence in carbonaceous meteorites [1]. Therefore, an important challenge in the search for evidence of life on Mars will be distinguishing between abiotic chemistry of either meteoritic or martian origin from any chemical biosignatures from an extinct or extant martian biota. Although current robotic missions to Mars, including the 2011 Mars Science Laboratory (MSL) and the planned 2018 ExoMars rovers, will have the analytical capability needed to identify these key classes of organic molecules if present [2,3], return of a diverse suite of martian samples to Earth would allow for much more intensive laboratory studies using a broad array of extraction protocols and state-of-theart analytical techniques for bulk and spatially resolved characterization, molecular detection, and isotopic and enantiomeric compositions that may be required for unambiguous confirmation of martian life. Here we will describe current state-of-the-art laboratory analytical techniques that have been used to characterize the abundance and distribution of amino acids and nucleobases in meteorites, Apollo samples, and comet- exposed materials returned by the Stardust mission with an emphasis on their molecular characteristics that can be used to distinguish abiotic chemistry from biochemistry as we know it. The study of organic compounds in carbonaceous meteorites is highly relevant to Mars sample return analysis, since exogenous organic matter should have accumulated in the martian regolith over the last several billion years and the analytical techniques previously developed for the study of extraterrestrial materials can be applied to martian samples.

Glavin, D. P.↗

NASA NTRSDate not supplied

Mode Projection Method for Target Mode Identification

A method for projecting flight configuration eigenvectors onto the vector space of the test configuration eigenvectors is proposed. The underlying concept of the proposed method is that any flight configuration eigenvectors that can be replicated by a linear combination of test configuration eigenvectors, is correlated, if the constituent test eigenvectors are themselves correlated. Therefore, the modal test target mode shapes should be those test modes that combine to form the important modes of the flight configurations. This approach also recognizes that it is the deformed shapes that dictate what sections of the structure are “highly strained” (in a relative sense, within each mode shape), and that it is these highly strained sections that require an accurate stiffness representation to achieve an accurate model correlation.

Modal Testing↗

DOE OSTI2023

Effective data sampling strategies and boundary condition constraints of physics-informed neural networks for identifying material properties in solid mechanics

Material identification is critical for understanding the relationship between mechanical properties and the associated mechanical functions. However, material identification is a challenging task, especially when the characteristic of the material is highly nonlinear in nature, as is common in biological tissue. In this work, we identify unknown material properties in continuum solid mechanics via physics-informed neural networks (PINNs). To improve the accuracy and efficiency of PINNs, we develop efficient strategies to nonuniformly sample observational data. We also investigate different approaches to enforce Dirichlet-type boundary conditions (BCs) as soft or hard constraints. Finally, we apply the proposed methods to a diverse set of time-dependent and time-independent solid mechanic examples that span linear elastic and hyperelastic material space. The estimated material parameters achieve relative errors of less than 1%. As such, this work is relevant to diverse applications, including optimizing structural integrity and developing novel materials.

97 MATHEMATICS AND COMPUTING↗