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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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At least 343 records · Page 19

Status and prospect of in situ and operando characterization of solid-state batteries

Electrification of the transportation sector relies on radical re-imagining of energy storage technologies to provide affordable, high energy density, durable and safe systems. Next generation energy storage systems will need to leverage high energy density anodes and high voltage cathodes to achieve the required performance metrics (longer vehicle range, long life, production costs, safety). Solid-state batteries (SSBs) are promising materials technology for achieving these metrics by enabling these electrode systems due to the underlying material properties of the solid electrolyte (viz. mechanical strength, electrochemical stability, ionic conductivity). Electro-chemo-mechanical degradation in SSBs detrimentally impact the Coulombic efficiencies, capacity retention, durability and safety in SSBs restricting their practical implementation. Solid|solid interfaces in SSBs are hot-spots of dynamics that contribute to the degradation of SSBs. Characterizing and understanding the processes at the solid|solid interfaces in SSBs is crucial towards designing of resilient, durable, high energy density SSBs. This work provides a comprehensive and critical summary of the SSB characterization with a focus on in situ and operando studies. Additionally, perspectives on experimental design, emerging characterization techniques and data analysis methods are provided. Furthermore, this work provides a thorough analysis of current status of SSB characterization as well as highlights important avenues for future work.

25 ENERGY STORAGE↗

Recommendations for improving rigor and reproducibility in site specific characterization

Heterogeneous catalysis is driven by the interaction of reactant molecules and the catalyst surface. The locus of this interaction as well as the surrounding ensemble of atoms is referred to as the catalyst active site. Active site characterization attempts to distinguish active catalytic sites from inactive surface sites, to elucidate the structural and chemical nature of active sites, and to quantify active site concentration. Numerous techniques have been demonstrated to provide compositional and structural information about the active sites within a catalyst. However, each technique has its own limitations and experimental pitfalls that can lead to data misinterpretation or irreproducible results. Further, this work aims to provide an overview of the types of data that can be collected, to outline common experimental challenges and how to avoid them, and to assemble relevant references for the most used active site characterization techniques. More broadly, we aim to outline best practices for researchers to collect, interpret, and report active site characterization data in a way that provides the most benefit to the broader catalysis community. Increasing the rigor and reproducibility of active site characterization offers a strategy to better link properties with catalytic performance and to enable the community to develop consensus concerning these relationships.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Autonomous phase mapping of gold nanoparticles synthesis with differentiable models of spectral shape

Autonomous experimentation–or self-driving labs–offers a systematic approach to accelerate materials discovery by integrating automated synthesis, characterization, and data-driven decision-making. We present a closed-loop workflow for the on-demand synthesis and structural characterization of colloidal gold nanoparticles, enabling direct mapping from composition to nanoscale structure. Our framework leverages differentiable models of spectral shape to address two central tasks in self-driving labs: (a) phase mapping, or identifying compositional regions with distinct structural behavior; and (b) material retrosynthesis, or optimizing compositions for target structure. Using functional data analysis, we develop a data-driven model with generative pre-training, active learning, and high-throughput experiments to predict spectral responses across composition space. We demonstrate the approach on seed-mediated growth of gold nanoparticles, showcasing its ability to extract design rules, reveal secondary interactions, and efficiently navigate morphology space. Gradient-based optimization of the models enables inverse design, making this a unified platform.

36 MATERIALS SCIENCE↗

Enabling Particulate Materials Processing Science for High-Consequence, Small-Lot Precision Manufacturing

This Laboratory Directed Research and Development project developed and applied closely coupled experimental and computational tools to investigate powder compaction across multiple length scales. The primary motivation for this work is to provide connections between powder feedstock characteristics, processing conditions, and powder pellet properties in the context of powder-based energetic components manufacturing. We have focused our efforts on multicrystalline cellulose, a molecular crystalline surrogate material that is mechanically similar to several energetic materials of interest, but provides several advantages for fundamental investigations. We report extensive experimental characterization ranging in length scale from nanometers to macroscopic, bulk behavior. Experiments included nanoindentation of well-controlled, micron-scale pillar geometries milled into the surface of individual particles, single-particle crushing experiments, in-situ optical and computed tomography imaging of the compaction of multiple particles in different geometries, and bulk powder compaction. In order to capture the large plastic deformation and fracture of particles in computational models, we have advanced two distinct meshfree Lagrangian simulation techniques: 1.) bonded particle methods, which extend existing discrete element method capabilities in the Sandia-developed , open-source LAMMPS code to capture particle deformation and fracture and 2.) extensions of peridynamics for application to mesoscale powder compaction, including a novel material model that includes plasticity and creep. We have demonstrated both methods for simulations of single-particle crushing as well as mesoscale multi-particle compaction, with favorable comparisons to experimental data. We have used small-scale, mechanical characterization data to inform material models, and in-situ imaging of mesoscale particle structures to provide initial conditions for simulations. Both mesostructure porosity characteristics and overall stress-strain behavior were found to be in good agreement between simulations and experiments. We have thus demonstrated a novel multi-scale, closely coupled experimental and computational approach to the study of powder compaction. This enables a wide range of possible investigations into feedstock-process-structure relationships in powder-based materials, with immediate applications in energetic component manufacturing, as well as other particle-based components and processes.

36 MATERIALS SCIENCE↗

Identifying crack tip position and stress intensity factors from displacement data

Fracture prognosis and characterization efforts require knowledge of crack tip position and the Stress Intensity Factors (SIFs) acting in the vicinity of the crack. Here, in this work, we present an efficient numerical approach to infer both of these characteristics under a consistent theoretical framework from noisy, unstructured displacement data. The novel approach utilizes the separability of the asymptotic linear elastic fracture mechanics fields to expedite the search for crack tip position and is particularly useful for noisy displacement data. The manuscript begins with an assessment of the importance of accurately locating crack tip position when quantifying the SIFs from displacement data. Next, the proposed separability approach for quickly inferring crack tip position is introduced. Comparing to the widely used displacement correlation approach, the performance of the separability approach is assessed. Cases involving both noisy data and systematic deviation from the asymptotic linear elastic fracture mechanics model are considered, e.g. inelastic material behavior and finite geometries. An open source python implementation of the proposed approach is available for use by those doing field and laboratory work involving digital image correlation and simulations, e.g. finite element, discrete element, molecular dynamics and peridynamics, where the crack tip position is not explicitly defined.

36 MATERIALS SCIENCE↗

Progress Toward Interpretable Machine Learning–Based Disruption Predictors Across Tokamaks

Here in this paper we lay the groundwork for a robust cross-device comparison of data-driven disruption prediction algorithms on DIII-D and JET tokamaks. In order to consistently carry on a comparative analysis, we define physics-based indicators of disruption precursors based on temperature, density, and radiation profiles that are currently not used in many other machine learning predictors for DIII-D data. These profile-based indicators are shown to well-describe impurity accumulation events in both DIII-D and JET discharges that eventually disrupt. The univariate analysis of the features used as input signals in the data-driven algorithms applied on the data of both tokamaks statistically highlights the differences in the dominant disruption precursors. JET with its ITER-like wall is more prone to impurity accumulation events, while DIII-D is more subject to edge-cooling mechanisms that destabilize dangerous magnetohydrodynamic modes. Even though the analyzed data sets are characterized by such intrinsic differences, we show through a few examples that the inclusion of physics-based disruption markers in data-driven algorithms is a promising path toward the realization of a uniform framework to predict and interpret disruptive scenarios across different tokamaks. As long as the destabilizing precursors are diagnosed in a device-independent way, the knowledge that data-driven algorithms learn on one device can be re-used to explain a disruptive behavior on another device.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Exploiting Colorimetry for Fidelity in Data Visualization

Advances in multimodal characterization methods fuel the generation of increasing immense hyper-dimensional data sets. Color mapping is employed for conveying higher dimensional data in two-dimensional (2D) representations for human consumption without relying on multiple projections. How one constructs these color maps, however, critically affects how accurately one perceives data. For simple scalar fields, perceptually uniform color maps and color selection have been shown to improve data readability and interpretation across research fields. In this work, we review core concepts underlying the design of perceptually uniform color maps and extend the concepts from scalar fields to two-dimensional vector fields and three-component composition fields frequently found in materials-chemistry research to enable high-fidelity visualization. Additionally, we develop the software tools PAPUC and CMPUC to enable researchers to utilize these colorimetry principles and employ perceptually uniform color spaces for rigorously meaningful color mapping of higher dimensional data representations. Last, we demonstrate how these approaches deliver immediate improvements in data readability and interpretation in microscopies and spectroscopies routinely used in discerning materials structure, chemistry, and properties.

36 MATERIALS SCIENCE↗

Offshore Wind Composite Siting Exclusions Scenarios

This dataset consolidates criteria that restrict the siting of offshore wind energy installations, an update from Zuckerman et al. (2023). All scenarios exclude area from wind energy development due to legal or administrative restrictions (e.g., Marine Protected Areas), existing infrastructure, and technical constraints (e.g., 1,300 m bathymetry limit). A TIF data file and a PNG cartographic map of the data are provided for three scenarios ("Open", "Reference", and "Limited"), showing areas where offshore wind energy is restricted across the contiguous United States. The "Open" scenario only excludes areas with known preclusions for offshore wind deployment. The "Reference" scenario excludes all areas from the "Open" scenario, as well as additional best management practices such as known proposed protected areas, and state waters. The "Limited" scenario excludes all area from the "Reference" scenario. Additionally, it has more stringent siting criteria such as larger setbacks from shore and infrastructure, as well as shallower depth limits on floating technology. For further details and citation, please refer to the publication linked below: Zuckerman, Gabriel R., Anthony Lopez, Travis Williams, Rebecca Green, and Grant Buster. 2023. Impacts of Siting Considerations on Offshore Wind Technical Potential in the United States. Golden, CO: National Renewable Energy Laboratory. NREL/TP-6A20- 85088.

Array↗

A New Approach to Predict Hydrogeological Parameters Using Shear Waves from the Multichannel Analysis of Surface Waves Method

For near-surface contaminant characterization, the accurate prediction of hydrogeological parameters in anisotropic and heterogeneous environments has been a challenge since the last decades. However, recent advances in near-surface geophysics have facilitated the use of geophysical data for hydrogeological characterization in the last few years. A pseudo 3-D high resolution P-wave shallow seismic reflection survey was performed at the P Reactor Area, Savannah River Site, South Carolina in order to delineate and predict migration pathways of a large contaminant plume including trichloroethylene. This contaminant plume originates from the northwest section of the reactor facility that is located within the Upper Atlantic Coastal Plain. The data were collected with 40 Hz geophones, an accelerated weight-drop as seismic source and 1 m receiver spacing with near- and far-offsets of 0.5 and 119.5 m, respectively. In such areas with near-surface contaminants, a detailed subsurface characterization of the vadose zone hydraulic parameters is very important. Indeed, an inexpensive method of deriving such parameters by the use of seismic reflection surveys is beneficial, and our approach uses the relationship between seismic velocity and hydrogeological parameters together with empirical observations relating porosity to permeability and hydraulic conductivity. Shear wave velocity ( V s ) profiles were estimated from surface wave dispersion analysis of the seismic reflection data and were subsequently used to derive hydraulic parameters such as porosity, permeability, and hydraulic conductivity. Additional geophysical data including core samples, vertical seismic profiling, surface electrical resistivity tomography, natural gamma and electrical resistivity logs allowed for a robust assessment of the validity and geological significance of the estimated V s and hydrogeological models. The results demonstrate the usefulness of this approach for the upper 15 m of shallow unconsolidated sediments even though the survey design parameters were not optimal for surface wave analysis due to the higher than desired frequency geophones.

Engineering↗

A Multi-Sensor Unoccupied Aerial System Improves Characterization of Vegetation Composition and Canopy Properties in the Arctic Tundra

Changes in vegetation distribution, structure, and function can modify the canopy properties of terrestrial ecosystems, with potential consequences for regional and global climate feedbacks. In the Arctic, climate is warming twice as fast as compared to the global average (known as ‘Arctic amplification’), likely having stronger impacts on arctic tundra vegetation. In order to quantify these changes and assess their impacts on ecosystem structure and function, methods are needed to accurately characterize the canopy properties of tundra vegetation types. However, commonly used ground-based measurements are limited in spatial and temporal coverage, and differentiating low-lying tundra plant species is challenging with coarse-resolution satellite remote sensing. The collection and processing of multi-sensor data from unoccupied aerial systems (UASs) has the potential to fill the gap between ground-based and satellite observations. To address the critical need for such data in the Arctic, we developed a cost-effective multi-sensor UAS (the ‘Osprey’) using off-the-shelf instrumentation. The Osprey simultaneously produces high-resolution optical, thermal, and structural images, as well as collecting point-based hyperspectral measurements, over vegetation canopies. In this paper, we describe the setup and deployment of the Osprey system in the Arctic to a tundra study site located in the Seward Peninsula, Alaska. We present a case study demonstrating the processing and application of Osprey data products for characterizing the key biophysical properties of tundra vegetation canopies. In this study, plant functional types (PFTs) representative of arctic tundra ecosystems were mapped with an overall accuracy of 87.4%. The Osprey image products identified significant differences in canopy-scale greenness, canopy height, and surface temperature among PFTs, with deciduous low to tall shrubs having the lowest canopy temperatures while non-vascular lichens had the warmest. The analysis of our hyperspectral data showed that variation in the fractional cover of deciduous low to tall shrubs was effectively characterized by Osprey reflectance measurements across the range of visible to near-infrared wavelengths. Therefore, the development and deployment of the Osprey UAS, as a state-of-the-art methodology, has the potential to be widely used for characterizing tundra vegetation composition and canopy properties to improve our understanding of ecosystem dynamics in the Arctic, and to address scale issues between ground-based and airborne/satellite observations.

54 ENVIRONMENTAL SCIENCES↗

Proxy-Based Bayesian Inversion Of Poroelastic Simulations To Interpret Strain Tensor Data Measured During Well Testing

The long runtimes of 3D poroelastic numerical simulators makes it impractical to interpret deformation datasets using many inversion schemes. Recent advances in instrumentation have made it possible to measure the strain tensor during well testing, but the lack of robust inversion methods is limiting the ability to interpret these data. We have developed an inversion workflow that reduces the number of computations required to complete a Bayesian inversion using DREAMzs. The workflow trains a KNN model using output from the poroelastic simulator, and then uses the KNN model as a proxy for the simulator during inversion. The workflow also includes a strategy for ensuring the results from the proxy model converge to the results from the simulator, ensuring the accuracy of the final results. An idealized example configured to represent a well test in a deep aquifer is used to verify that the workflow correctly identifies parameters and characterizes noise. Field data measured using strainmeters during an injection test at an oil reservoir in Oklahoma are used to evaluate performance with a real dataset. The workflow identified 265 history matching solutions out of 1240 total simulation runs (21% acceptance ratio), and the results are used to characterize posterior parameter distribution and evaluate the prediction uncertainty. This approach makes it feasible to invert strain data measured during well testing and this has the potential to improve the characterization of aquifers and reservoirs.

Roudini, Soheil↗

Elucidating the formation mechanisms of zeolites using data-driven modelling and in-situ characterization

Zeolites are the main solid catalysts used by the chemical industry. The use of zeolites in separations and as shape selective catalysts requires control of the width and connectivity of their pores. 235 distinct zeolite frameworks have been synthesized to date, of over 2 million that have been proposed. Recent work indicates that the limitation is in large part kinetic: new synthetic pathways are required to access new zeolites. Organic cations are used to direct the synthesis towards specific zeolites. However, the molecular mechanisms by which cations direct the nucleation towards specific zeolites is not known. Elucidating these mechanisms is key to realize new zeolites for catalysis and separations, and is the focus of this project. This project developed and implemented a synergistic, data-driven computational and experimental approach to resolve the molecular pathways of nucleation, growth, and polymorph selection of zeolites and the role of organic cations in directing their formation. The project developed computationally efficient and accurate models for the study of the nucleation and growth of pure silica zeolites in molecular simulations, using machine learning with data from experiments. Simulations with these models were integrated with scanning tunneling electron microscopy, computer vision, and deep learning to unveil the molecular pathways of formation of a zeolite. Of particular interest in this project was to elucidate the role of amorphous precursors in the nucleation of the zeolite. Previous experiments indicate that zeolites are born within non-crystalline aggregates in which the silicates and organic cations have local and medium range order similar to that of the zeolite. The organic cations that direct the formation of zeolites and those that direct the formation of ordered mesoporous silicas are similar. We hypothesized that the frustrated attraction that for large organic cations leads to the formation of stable mesophases that direct the synthesis of mesoporous silicas, could promote the formation of metastable mesophases that can assist in the nucleation and polymorph selection of zeolites. The simulations resolved how structure directing agents build crystalline order and showed that mesoscopic pre-ordering occurs is not required to facilitate the nucleation of zeolites, because the synthesis occurs at high driving forces, where the barriers for nucleation are negligible. This project unveiled that polymorph selection in zeolite synthesis occurs after nucleation, opening a distinct area of control through the kinetics of growth and not through nucleation barriers.

36 MATERIALS SCIENCE↗

Skipper-CCD Quantum Efficiency Analysis

Scientific skipper-CCDs with single-electron resolution present dozens of possibilities for detecting dark matter candidates. Fermilab's Cosmic Physics Center contributes to the DarkNESS mission, which aims to place a skipper multi-chip module in a 6U CubeSat designed for low earth orbit. The DarkNESS nanosat will have the capability to search for 1-10keV band X-rays that may originate from DM decays. One of the challenges of detection in space is the large amount of cosmic radiation contributing to sensor noise. To mitigate this, an aluminum shield is proposed to be placed on the sensor. This project aims to test and characterize the energy resolution with a shield of various thicknesses (0-100nm) using a single CCD and an iron-55 x-ray source. ROOT analysis was used to parse data from several runs into sections based on shield thickness, create strategic data cuts, and characterize Fano plus signal shot noise in the sensor.

Wells, Megan E. [U. Illinois, Chicago]↗

Pahute Mesa-Oasis Valley Hydrostratigraphic Framework Model for Corrective Action Units 101 and 102: Central and Western Pahute Mesa, Nye County, Nevada (Rev. 0)

A new, revised three-dimensional (3-D) hydrostratigraphic framework model (HFM) for the Central and Western Pahute Mesa Corrective Action Units 101 and 102 was completed in 2019. The initial (Phase I) model was completed in 2002 and was documented in A Hydrostratigraphic Model and Alternatives for the Groundwater Flow and Contaminant Transport Model of Corrective Action Units 101 and 102: Central and Western Pahute Mesa, Nye County, Nevada (BN, 2002). Subsequent flow and transport modeling revealed the need to collect additional data to reduce uncertainties. The Phase II data collection and characterization effort included extensive well drilling and testing activities, and rebuilding of the Phase I 3-D HFM, resulting in the Phase II HFM (NSTec, 2014). Further drilling (Well ER-20-12), data collection, and interpretive work (e.g., Thirsty Canyon Lineament [Wurtz and Day, 2018]) were incorporated into the Pahute Mesa-Oasis Valley (PM-OV) HFM. The PM-OV HFM incorporates the area of interest from the Phase II HFM and adds additional areas, primarily to the north and west with minor additions to the south and east. The new, expanded area matches the PM-OV groundwater basin as defined in Fenelon et al. (2016) and includes Pahute Mesa, a former nuclear testing area at the Nevada National Security Site; and Oasis Valley, a groundwater discharge area downgradient from contaminant source areas on Pahute Mesa. The data and information necessary to build the PM-OV HFM are provided in Navarro (2019). The PM-OV HFM will be used by hydrologic modelers who are tasked with developing a model to determine how contaminants are transported by groundwater flow in an area of complex geology. The model area is large (more than 6,250 square kilometers) and geologically complex, including Paleozoic- to Mesozoic-age structures (e.g., thrust faults, Thirsty Canyon Lineament), at least seven Tertiary-age calderas, several intrusive bodies, and many relatively recent basin-and-range normal faults. Investigators from the U.S. Geological Survey; National Security Technologies, LLC; National Laboratories; and U.S. Department of Energy contractors have organized the more than 300 volcanic units and other rocks in the model area into 77 hydrostratigraphic units (HSUs). The volcanic rocks are subdivided into 42 aquifers, 11 confining units, and 9 composite units (containing both aquifer and confining unit rocks). The underlying pre-Tertiary rocks were divided into 5 HSUs, comprising 2 aquifers and 3 confining units. The model also includes 1 alluvial aquifer unit, 8 intrusive confining units, and 1 granite confining unit. The model depicts the thickness, extent, and geometric relationships of these HSUs (“layers” in the model) along with all the major structural features that control them, including calderas and faults. The most substantive differences between the Phase II HFM and the PM-OVHFM include (1) addition of the new data and resulting revised interpretations from the additional area encompassed by the PM-OV groundwater basin; (2) incorporation of 16 new faults; (3) 12 boreholes from the northern extension; (4) 2 additional caldera-collapse collars; and (5) correlation of the simulated faulting and hydrostratigraphy in the eastern part of the model domain with the delineations represented in the neighboring Rainier Mesa-Shoshone Mountain HFM-Prime and Yucca Flat-Climax Mine HFM. All PM-OV HFM delineations were based on published and unpublished data from geophysical investigations, surface geologic maps, and drill-hole records. Phase II approached model uncertainty using the model-building software to test model configurations and hydrologic consequences using a range of values for parameters such as fault offset amounts and HSU elevations. The PM-OV HFM expands on this approach to encompass the entire PM-OV groundwater basin.

54 ENVIRONMENTAL SCIENCES↗

Exploratory Efforts to Constrain Geologic Material Properties from Remote Sensing Data: A Joint Study

Identification and characterization of underground events from surface or remote data requires a thorough understanding of the rock material properties. However, material properties usually come from borehole data, which is expensive and not always available. A potential alternative is to use topographic characteristics to approximate the strength, but this has never been done before quantitatively. Here we present the results from the first steps towards this goal. We have found that there are strong correlations between compressive and tensile strengths and slopes, but these correlations vary depending on data analysis details. Rugosity may be better correlated to strength than slope values. More comprehensive analyses are needed to fully understand the best method of predicting strength from topography for this area. We also found that misalignment of multiple GIS datasets can have a large influence on the ability to make interpretations. Lastly, these results will require further study in a variety of climatic conditions before being applicable to other sites.

42 ENGINEERING↗

A practical guide to characterizing irradiated nuclear fuels using FIB tomography

We report focused ion beam (FIB) tomography with combined electron backscatter diffraction (EBSD) and energy dispersive x-ray spectroscopy (EDS) is a technique capable of statistically characterizing the microstructure and spatial compositional variation of nuclear fuel in three-dimensions (3D). The 3D visualization from FIB tomography provides a comprehensive picture of the interconnected microstructural and compositional features that can impact fuel performance. While these features are often characterized with surface examination, the complexity and relationship of fission products and grain boundary networks may not fully be captured by these 2D methods. This work presents a practical guide to FIB tomography that is tailored to nuclear fuel characterization. The steps used to collect and process the data are provided along with the scripts used to process the data. Additionally, suggestions for future characterization efforts utilizing this approach are given.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Analysis of Selected Publicly Available Geothermal Exploration Data Gaps

As part of a United States Department of Energy (DOE) supported retrospective analysis of DOE's Play Fairway Analysis (PFA) projects, the National Renewable Energy Laboratory (NREL) compiled and analyzed publicly available geothermal exploration datasets to identify and highlight data gaps in areas prospective for hosting geothermal resources. The analysis was intended to understand the existing geographic coverage of selected datasets commonly utilized both by the PFA projects and geothermal developers during resource assessments including geologic mapping, temperature gradient drilling, and aeromagnetic, gravimetric, and lidar surveys. Results indicate that broad areas of the western United States estimated to have geothermal potential lack sufficient geologic and geophysical coverage necessary for even regional resource exploration. The study directly informed the recent Geoscience Data Acquisition for Western Nevada, or GeoDAWN - which united DOE's Geothermal Technologies Office (GTO) with the U.S. Geological Survey (USGS) of the U.S. Department of the Interior to assist U.S. needs for energy and critical minerals. The study also has the potential to inform public investment in further data acquisition for characterization of the Earth both for geothermal and other natural resource assessments.

data↗