High-Throughput Combinatorial Approach Expedites the Synthesis of a Lead-Free Relaxor Ferroelectric System
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Material Science↗
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Results for “expedition”
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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Rapid Beryllium Analysis to Expedite Decontamination
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Russo, Richard↗
The annual cycle and sources of relevant aerosol precursor vapors in the central Arctic during the MOSAiC expedition
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54 ENVIRONMENTAL SCIENCES↗
Combining low- and high-frequency microwave radiometer measurements from the MOSAiC expedition for enhanced water vapour products
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54 ENVIRONMENTAL SCIENCES↗
Overview of the MOSAiC expedition: Ecosystem
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54 ENVIRONMENTAL SCIENCES↗
Grass(stage)root movement to ensure future resilience of longleaf pine ecosystems
Recent interest in restoring longleaf pine ecosystems highlights the need for an improved understanding, appreciation, and consideration of longleaf pine’s unique life history compared to other southern pines. Longleaf pine ecosystems are considered more resilient than other southern pine ecosystems and the attributes that confer this resilience may be related to belowground carbon allocation patterns that occur during the seedling stage of its life history where it exists for years in a grass stage. The long residence time spent in the grass stage has impeded adoption of longleaf pine by landowners for decades, which has resulted in efforts to expedite emergence from the grass stage through silviculture, nursery production, and selection breeding techniques; however, expedited emergence may come at the expense of root and belowground carbohydrate storage reserve development —traits that purportedly enhance longleaf pine tree and ecosystem resilience relative to other southern pine species. Furthermore, I caution that efforts to expedite longleaf pine emergence from the grass stage also consider the potential implications on belowground carbon allocation and identify research priorities to help facilitate the improvement of longleaf pine seedling silviculture, nursery production, and breeding in a way that ensures the maintenance of attributes linked to resilience.
54 ENVIRONMENTAL SCIENCES↗
ShupeTurner cloud microphysics
This product is the ShupeTurner cloud microphysics product derived for the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition in the central Arctic. The product includes time-height derivations of the cloud type (phase type) and the condensed water content and characteristic effective particle size for liquid and ice hydrometeor populations. Additionally, it includes the vertical integral of the condensed water content for liquid and ice, i.e., the liquid water path and ice water path. These are derived using a combination of sensors, including: cloud radar, depolarization lidar, microwave radiometer, ceilometer, and radiosondes. During MOSAiC, these sensors were installed and operated onboard the Polarstern icebreaker while within the Arctic sea ice. Most data were obtained while Polarstern was moored to the MOSAiC sea ice floe, passively drifting through the Arctic. However, the data from 16 May 2020 - 17 June 2020 and 31 July 2020 - 21 August 2020 were obtained while Polarstern was underway transiting through the sea ice during relocations of the expedition. General details of the retrieval algorithm, its application, and uncertainties are provided in Shupe et al. (2015), with the cloud classification being described in more detail in Shupe (2007). General details about the MOSAiC expedition including instruments, locations, and meteorological context is provided in Shupe et al. (2022).
54 ENVIRONMENTAL SCIENCES↗
Diatom influence on the production characteristics of hydrate-bearing sediments: Examples from Ulleung Basin, offshore South Korea
The Ulleung Basin Gas Hydrate field expeditions in 2007 (UBGH1) and 2010 (UBGH2) sought to assess the Basin's gas hydrate resource potential. Coring operations in both expeditions recovered evidence of gas hydrate, primarily as fracture-filling (or vein type) morphologies in mainly silt-sized, fine-grained sediment, but also as pore-occupying hydrate in the coarser-grained layers of interbedded sand and fine-grained systems. A commonality across many of these occurrences is the presence of diatoms in the fine-grained sediment. Here we tested fine-grained sediment (median grain size <12.5 μm) associated with hydrate occurrences at four UBGH2 sites (UBGH2-2-2, UBGH2-3, UBGH2-6 and UBGH2-11) to investigate potential impacts of diatoms on efforts to extract methane from hydrate, or to tap hydrocarbon reservoirs beneath hydrate-bearing sediment. Two key considerations are: the extent to which diatoms control sediment mechanical properties, and the extent to which pore-water freshening, which occurs as gas hydrate breaks down during resource extraction, alters the diatom control on sediment mechanical properties. We conducted experiments to measure sediment index properties, sedimentation behavior and compressibility to address these considerations. We relied on scanning electron microscope (SEM) imagery and X-ray powder diffraction (XRD) to characterize the sediment mineralogy. Our high-level findings are that at the ~20–45% (by volume) diatom concentrations observed at these UBGH2 sites, sediment compressibility increases with diatom content, but diatoms only appear to increase porosity and permeability at the highest diatom concentration (~45%). Our measurements suggest in situ compression indices of 0.35–0.55 and permeabilities on the order of 0.01milliDarcies (1 × 10 -17 m 2 ) can be anticipated at these sites. Importantly, these properties are not expected to vary significantly upon pore water freshening that accompanies gas hydrate dissociation during production.
58 GEOSCIENCES↗
UT-GOM2-2 Preliminary Report: Terrebonne Basin Northern Gulf of Mexico, 30 July-28 September 2023
In the summer and fall of 2023, the Gulf of Mexico Deepwater Hydrate Coring Expedition (UT-GOM2-2) drilled, cored, made downhole measurements, and analyzed samples from the seafloor to the base of the gas hydrate stability zone in one location (Site H, WR313) in the Terrebonne basin, deepwater Gulf of Mexico. Analyses of data and samples from the expedition will inform biological, geochemical, and geomechanical models to constrain the role of gas hydrates in the carbon cycle and the potential for gas hydrates as an energy resource. Pressure and conventional cores were collected continuously to a depth of 155.1 meters below the seafloor (mbsf). At deeper depths, cores were taken periodically from hydrate-bearing sands and their bounding muds to a total depth of 861.3 mbsf. 162.6 m of conventional core and 54.8 m of pressure core were obtained. Twelve temperature measurements were made between 27.1 and 144.5 mbsf to determine the geothermal gradient. At the seafloor, more than 4 m of sandy silt of unknown origin was encountered. Beneath this sand, to a depth of ~200 mbsf, the section was composed of interbedded mud and biogenic carbonate ooze. The biogenic ooze correlated to low density and high porosity intervals observed in the previously acquired logging while drilling (LWD) data and as measured. Calcareous nannofossil biostratigraphy constrains the entire record to the Pleistocene (< 0.91 million years) with a pronounced increase in sedimentation rate with depth. Beneath 200 mbsf, the section was predominantly composed of mud with two thicker, hydrate-bearing coarse-grained intervals, which are commonly known as the Blue and Orange sands. The dissolved gas concentration was quantified from pressure cores. In the shallow section, dissolved methane concentration increased below the sulfate-methane transition zone (SMTZ) and reaches saturation (the limit of solubility for methane) at 147 mbsf. Gas expansion was very common in conventional and depressurized pressure (conventionalized) cores below the SMTZ. At deeper depths, the methane concentration within muds bounding the Blue and Orange reservoirs was generally found to be less than saturation. The dissolved and hydrate gas composition is consistent with a microbial source, containing greater than 99.99% methane and only trace concentrations of ethane, propane, and butane. The methane to ethane ratio (C 1 /C 2 ) and the methane to ethane plus propane (C 1 /(C 2 +C 3 )) decrease with depth down to at least 678 mbsf, mainly driven by the increase in ethane with depth. It is unclear if this trend continues through the Orange sand interval. The δ 13 C isotopic signature of methane ranges between -69.9 and -78.5 ‰ Vienna Pee Dee Belemnite (VPDB). Pressure core recovery of all sandy intervals was poor. However, pressure core logs of the Orange sand show intervals of low density and high velocity, which are indicative of high hydrate saturation. One core from within the Orange sand was composed of interbedded graded sandy silt and mud. The sandy silts from this core are composed of mainly quartz and feldspar with some lithics. Most of the recovered pressure core samples are maintained at near in-situ pressure and temperature (within the hydrate stability field) at the University of Texas Pressure Core Center awaiting analysis. In the shallow section, samples will be used to determine the flux of organic carbon through the basin system, find the rate at which that carbon was consumed, and understand the microbial population responsible for these processes. In the deeper section, samples from in and around the hydrate reservoirs will be used to determine the petrophysical properties of the reservoir and bounding seals in these systems.
03 NATURAL GAS↗
Knowledge-matching based computational framework for genome-scale metabolic model refinement
Genome-scale metabolic models (GEMs) are mathematically structured knowledge base reconstructed from annotated genome of different organisms. With the advancement of next-generation sequencing technology, many organisms have had their genomes sequenced. However, obtaining a high-quality GEM is highly time-consuming, even with the introduction of several genome-scale reconstruction tools that offer automated draft network generation and gap filling. It has been recognized that the iterative process of manual curation and refinement is the limiting step of GEM development, and how to expedite the GEM refinement is still an open question. As cellular metabolism is a complex system with very high degree of freedom and redundancy, the principles and techniques developed in process systems engineering can be adapted to expedite GEM refinement. In this paper we present a knowledge-matching based computation framework for GEM refinement, and demonstrate the effectiveness of the proposed solution using the refinement of a GEM for Clostridium tyrobutyricum.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Discovery of multi-functional polyimides through high-throughput screening using explainable machine learning
Polyimides have been widely used in modern industries because of their excellent mechanical and thermal properties, e.g., high-temperature fuel cells, displays, and aerospace composites. However, it usually takes decades of experimental efforts to develop a successful product. Aiming to expedite the discovery of high-performance polyimides, we utilize computational methods of machine learning (ML) and molecular dynamics (MD) simulations. Our study provides compelling evidence for the effectiveness of a data-driven approach in discovering novel polyimides. We first build a comprehensive library of more than 8 million hypothetical polyimides based on the polycondensation of existing dianhydride and diamine/diisocyanate molecules. Then we establish multiple ML models for the thermal and mechanical properties of polyimides based on their experimentally reported values, including glass transition temperature, Young’s modulus, and tensile yield strength. The obtained ML models demonstrate excellent predictive performance in identifying the key chemical substructures influencing the thermal and mechanical properties of polyimides. The use of explainable machine learning describes the effect of chemical substructures on individual properties, from which human experts can understand the cause of the ML model decision. Applying the well-trained ML models, we obtain property predictions of the 8 million hypothetical polyimides. Then, we screen the whole hypothetical dataset and identify three (3) best-performing novel polyimides that have better-combined properties than existing ones through Pareto frontier analysis. For an easy query of the discovered high-performing polyimides, we also create an online platform https://polyimide-explorer.herokuapp.com/ that embeds the developed ML model with interactive visualization. Furthermore, we validate the ML predictions through all-atom MD simulations and examine their synthesizability. The MD simulations are in good agreement with the ML predictions and the three novel polyimides are predicted to be easy to synthesize via Schuffenhauer’s synthetic accessibility score. Following the proposed ML guidance, we successfully synthesized a novel polyimide and the experimentally obtained high glass transition/thermal decomposition temperature demonstrated its excellent thermal stability. Here our study demonstrates an efficient way to expedite the discovery of novel polymers using ML prediction and MD validation. The high-throughput screening of a large computational dataset can serve as a general approach for new material discovery in other polymeric material exploration problems, such as organic photovoltaics, polymer membranes, and dielectrics.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
The Path towards Plasma Facing Components: A Review of State-of-the-art in W-Based Refractory High-Entropy Alloys
Developing advanced materials for plasma-facing components (PFCs) in fusion reactors is a crucial aspect for achieving sustained energy production. Tungsten (W) - based refractory high-entropy alloys (RHEAs) have emerged as promising candidates due to their superior radiation tolerance and high-temperature strength. This review paper will focus on recent advancements in W-based RHEA research, particularly emphasizing the key role of modelling using machine learning (ML) in the stage of discovery by predicting properties for each composition and expediting the identification of optimal RHEA compositions with desired properties. Additionally, the application of additive manufacturing (AM) techniques for fabricating W-based RHEAs is explored, highlighting their advantages for rapid prototyping and multi-compositional sample production in a high throughput manner. The review critically evaluates the current understanding of mechanical properties relevant to PFC applications, including high-temperature strength and ductility. Furthermore, the radiation tolerance of W-based RHEAs under irradiated conditions is discussed. Finally, the validity of current AM-manufactured W-based RHEAs as PFC materials is assessed, and key challenges and opportunities for future research are identified. This review aims to provide a comprehensive overview of W-based RHEAs for fusion applications and their potential to guide the development and validation of advanced refractory high entropy alloys.
Hatler, Caleb [University of Wisconsin-Madison]↗
Covariation of Slab Tracers, Volatiles, and Oxidation During Subduction Initiation
Abstract Subduction‐related lavas have higher Fe 3+ /∑Fe than midocean ridge basalts (MORB). Hypotheses for this offset include imprint from subducting slabs and differentiation in thickened crust. These ideas are readily tested through examination of the time‐dependent evolution of slab‐derived signatures, thickening crust of the overriding plate, and evolving redox during subduction initiation. Here, we present Fe 3+ /ΣFe and volatile element abundances of volcanic glasses recovered from International Ocean Discovery Program (IODP) Expedition 352 to the Izu‐Bonin‐Mariana (IBM) forearc. The samples include forearc basalts (FAB) that are stratigraphically overlain by low‐ and high‐silica boninite lavas. The FAB glasses have 0.18–0.85 wt% H 2 O, 75–233 ppm CO 2 , S contents controlled by saturation with a sulfide phase (602–1,386 ppm), Ba/La from 3.9‐10, and Fe 3+ /ΣFe ratios from 0.136 to 0.177. These compositions are similar to MORB and suggest that decompression melting of dry and reduced mantle dominates the earliest stages of subduction initiation. Low‐ and high‐silica boninite glasses have 1.51–3.19 wt% H 2 O, CO 2 below detection, S contents below those required for sulfide saturation (5–235 ppm), Ba/La from 11 to 29, and Fe 3+ /∑Fe from 0.181 to 0.225. The compositions are broadly similar to modern arc lavas in the IBM arc. These data demonstrate that the establishment of fluid‐fluxed melting of the mantle, which occurs in just 0.6–1.2 my after subduction initiation, is synchronous with the production of oxidized, mantle‐derived magmas. The coherence of high Fe 3+ /∑Fe and Ba/La ratios with high H 2 O contents in Expedition 352 glasses and the modern IBM arc rocks strongly links the production of oxidized arc magmas to signatures of slab dehydration.
Brounce, Maryjo↗
Automated Symbolic Upscaling: 1. Model Generation for Extended Applicability Regimes
Abstract In porous media theory, upscaling techniques are fundamental to deriving rigorous Darcy‐scale models for flow and reactive transport in subsurface systems. Due to limitations in classical techniques, a number of ad hoc approaches have been proposed to address physical regimes in which reactive time scales are similar to, or faster than, diffusive time scales. In Part 1 of this two part series, we present a strategy for expanding the applicability of classical homogenization theory by generalizing the assumed closure form. We detail the implementation of this strategy on two reactive mass transport problems with moderately reactive physics. The strategy produces nontrivial homogenized models with emergent terms and effective parameters that couple reactive, diffusive, and advective transport. The differences in equation forms between the macroscopic and pore‐scale descriptions advise caution to further studies where the forms of macroscopic equations are assumed, as opposed to rigorously derived. Numerical validation is provided for each problem to show that the error estimates of homogenization theory are satisfied, and to justify the implemented strategy. In Part 2, the presented strategy is automated using symbolic computing to expedite its implementation.
Pietrzyk, Kyle↗
Gas hydrate petroleum systems: What constitutes the “seal”?
The gas hydrate petroleum system (GHPS) approach, which has been used to characterize gas hydrates in nature, uses three distinct components: a methane source, a methane migration pathway, and a reservoir that not only contains gas hydrate, but also acts as a seal to prevent methane loss. Unlike GHPS, a traditional petroleum system (PS) approach further distinguishes between the reservoir, a unit with generally coarser sediment grains, and a separate overlying seal unit with generally finer sediment grains. Adopting this traditional PS distinction in the GHPS approach facilitates assessments of reservoir growth and production potential. The significance of the seal for the formation of a gas hydrate reservoir as well as for efficiency in methane extraction from the reservoir as an energy resource is evident in findings from recent offshore field expeditions, such as India’s second National Gas Hydrate Program expedition (NGHP-02). In regard to gas hydrate-bearing reservoir formations, the NGHP-02 gas chemistry data indicate a primarily microbial methane source. Fine-grained seal sediment in contact with coarser grained reservoir sediment can facilitate that microbial methane production. Logging-while-drilling and sediment core data also indicate that the overlying fine-grained seal sediment is less permeable than the underlying, highly gas hydrate-saturated reservoir sediment. The overlying seal’s capacity to act as a low-permeability boundary is important not only for preventing methane migration out of the reservoir over time, but also for preventing water invasion into the reservoir during methane extraction from the reservoir. Ultimately, the presence of an overlying, fine-grained, low-permeability “seal” influences how gas hydrate initially forms in a coarse-grained reservoir and dictates how efficiently methane can be extracted as an energy resource from the gas hydrate reservoir via depressurization.
Geochemistry & Geophysics↗
Arctic sea ice albedo: Spectral composition, spatial heterogeneity, and temporal evolution observed during the MOSAiC drift
The magnitude, spectral composition, and variability of the Arctic sea ice surface albedo are key to understanding and numerically simulating Earth’s shortwave energy budget. Spectral and broadband albedos of Arctic sea ice were spatially and temporally sampled by on-ice observers along individual survey lines throughout the sunlit season (April–September, 2020) during the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition. The seasonal evolution of albedo for the MOSAiC year was constructed from spatially averaged broadband albedo values for each line. Specific locations were identified as representative of individual ice surface types, including accumulated dry snow, melting snow, bare and melting ice, melting and refreezing ponded ice, and sediment-laden ice. The area-averaged seasonal progression of total albedo recorded during MOSAiC showed remarkable similarity to that recorded 22 years prior on multiyear sea ice during the Surface Heat Budget of the Arctic Ocean (SHEBA) expedition. In accord with these and other previous field efforts, the spectral albedo of relatively thick, snow-free, melting sea ice shows invariance across location, decade, and ice type. In particular, the albedo of snow-free, melting seasonal ice was indistinguishable from that of snow-free, melting second-year ice, suggesting that the highly scattering surface layer that forms on sea ice during the summer is robust and stabilizing. In contrast, the albedo of ponded ice was observed to be highly variable at visible wavelengths. Notable temporal changes in albedo were documented during melt and freeze onset, formation and deepening of melt ponds, and during melt evolution of sediment-laden ice. While model simulations show considerable agreement with the observed seasonal albedo progression, disparities suggest the need to improve how the albedo of both ponded ice and thin, melting ice are simulated.
54 ENVIRONMENTAL SCIENCES↗
Digital twin framework for PIP-II linac: AI-driven multi-scale modeling from ion source to 800 MeV
The PIP-II superconducting linac at Fermilab is designed to deliver multi-megawatt proton beams for neutrino physics and other high-intensity applications. To expedite commissioning and enhance operational reliability, we have developed an EPICS-based data flow framework that seamlessly integrates digital twins (DT) with physical twins (PT). These digital twins comprise high-fidelity beam dynamics models or data-driven surrogate models connected to their physical counterparts through real-time diagnostics and advanced machine-learning algorithms.Central to this framework is Linac_Gen, an accelerated simulation tool that incorporates convolutional neural networks, random forests, and genetic algorithms to provide up to a tenfold speedup in optimizing the accelerator geometry model. An EPICS translator layer ensures interoperability by efficiently mapping lattice parameters across diverse simulation platforms.Our EPICS-based framework supports multiple operational modes—monitoring, passive learning, closed-loop control, and online learning—covering the entire machine lifecycle. By leveraging HPC resources and multi-objective optimization techniques, the digital twin enables adaptive trajectory correction, real-time fault detection, and predictive modeling of beam stability. This comprehensive approach paves the way for robust, high-intensity operation and data-driven accelerator R&D at Fermilab.
Pathak, Abhishek [Fermilab]↗
Characterizing Ocean Acidification and Atmospheric Emission caused by Methane Released from Gas Hydrate Systems along the US Atlantic Margin (Final Report)
To assess the environmental impact of decomposing gas hydrates, this project characterized the atmospheric emission and ocean acidification associated with seafloor-released methane along the U.S. Atlantic Margin. This project leveraged the newly discovered seafloor seeps in this region, many of which are located near the landward limit of gas hydrate stability, to investigate the fate and environmental impact of methane once released from the seafloor. Several research directions were pursued during these investigations. First, high-spatial resolution surface surveys were conducted to characterize the degree to which sea-to-air emission of methane is correlated with acoustically detected seafloor bubble emissions. Second, the natural isotopic signatures of both radiocarbon and δ 13 C were measured throughout the water column to observe if seafloor-released methane was detected in surface waters or if it was replaced by a different source. Third, the extent of methane oxidation in the water column was constrained to assess the ability of this process to mitigate atmospheric methane emissions. Fourth, since aerobic methane oxidation ultimately converts methane to carbon dioxide, the extent of ocean acidification relating to this process was assessed. Ultimately, this project was conducted in four stages. Stage one involved preparations for the research expedition along the U.S. Atlantic Margin. This involved calibrating, modifying, and validating equipment needed for sample and data collection in this unique environment. Stage two involved executing the at-sea science. This research was conducted from 25 August to 5 September 2017 on the R/V Hugh R. Sharp. This expedition left from Lewes, Delaware and investigated the continental slope from approximately this latitude down to Cape Hatteras, North Carolina. Third, any samples unanalyzed on the research vessel were returned to the laboratory and measured. Fourth, the data were interpreted, and publications and presentations were prepared.
03 NATURAL GAS↗