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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Interaction of Soil Microbes with Organoclays and their Impact on the Immobilization of Hg under Aerobic Conditions

Immobilization of mercury (Hg) leaching from bank soils of East Fork Poplar Creek (EFPC) is considered part of remediation strategies to mitigate the amount of Hg entering the creek. Different approaches are currently being evaluated, such as utilizing engineered sorbents to immobilize Hg species in EFPC bank soils. However, the influence of environmental microbes on the immobilization of Hg by sorbents is unknown. Organocation-modified phyllosilicate clay minerals (organoclays) are widely used as sorbents for the immobilization of contaminants. This study evaluates the interactions of Serratia marcescens and Burkholderia thailandensis with the sorbent Organoclay PM-199 and their impact on the immobilization of Hg under aerobic conditions. We evaluated the competitive binding of Hg between sorbents and selected microorganisms in a series of pure culture studies using bacterial strains identified in EFPC bank soil samples. Our results suggest that Hg sorption by Organoclay PM-199 is not significantly impacted by common soil bacteria present in EFPC, specifically Serratia marcescens and Burkholderia thailandensis, which are known to form biofilms. These findings suggest that sorbent amendments are an effective strategy for the remediation of Hg contamination in natural ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

The future low-temperature geochemical data-scape as envisioned by the U.S. geochemical community

Data sharing benefits the researcher, the scientific community, and the public by allowing the impact of data to be generalized beyond one project and by making science more transparent. However, many scientific communities have not developed protocols or standards for publishing, citing, and versioning datasets. One community that lags in data management is that of low-temperature geochemistry (LTG). This paper resulted from an initiative from 2018 through 2020 to convene LTG and data scientists in the U.S. to strategize future management of LTG data. Through webinars, a workshop, a preprint, a townhall, and a community survey, the group of U.S. scientists discussed the landscape of data management for LTG – the data-scape. Currently this data-scape includes a “street bazaar” of data repositories. This was deemed appropriate in the same way that LTG scientists publish articles in many journals. The variety of data repositories and journals reflect that LTG scientists target many different scientific questions, produce data with extremely different structures and volumes, and utilize copious and complex metadata. Nonetheless, the group agreed that publication of LTG science must be accompanied by sharing of data in publicly accessible repositories, and, for sample-based data, registration of samples with globally unique persistent identifiers. LTG scientists should use certified data repositories that are either highly structured databases designed for specialized types of data, or unstructured generalized data systems. Recognizing the need for tools to enable search and cross-referencing across the proliferating data repositories, the group proposed that the overall data informatics paradigm in LTG should shift from “build data repository, data will come” to “publish data online, cybertools will find”. Funding agencies could also provide portals for LTG scientists to register funded projects and datasets, and forge approaches that cross national boundaries. Finally, the needed transformation of the LTG data culture requires emphasis in student education on science and management of data.

58 GEOSCIENCES↗
DOE OSTI2021

Secondary porosity prediction in complex carbonate reefs using 3D CT scan image analysis and machine learning

Development and preservation of carbonate porosity and permeability are critical to characterizing reservoirs. However, secondary porosity, such as vugs and fractures, are difficult to identify and require collection of expensive wireline tools or core sampling. Wireline logs and cores have traditionally been used to identify the presence of secondary porosity but fail to quantify the contribution to total reservoir porosity. Additionally, advanced wireline logs and core are not readily available for most wells. Dual energy CT scans were collected on whole core from the A-1 Carbonate and Brown Niagaran formations drawn from six wells in northern Michigan. 3D analysis techniques were applied to identify and isolate secondary porosity features. A series of machine learning and data analytics techniques were applied to the dataset to predict secondary porosity features on basic wireline logs. The predictive model successfully predicted secondary porosity with high confidence.

02 PETROLEUM↗
DOE OSTI2020

Direct Visualization of Electric-Field-Induced Structural Dynamics in Monolayer Transition Metal Dichalcogenides

Layered transition metal dichalcogenides offer many attractive features for next-generation low-dimensional device geometries. Due to the practical and fabrication challenges related to in situ methods, the atomistic dynamics that give rise to realizable macroscopic device properties are often unclear. Here in this study, in situ transmission electron microscopy techniques are utilized in order to understand the structural dynamics at play, especially at interfaces and defects, in the prototypical film of monolayer MoS 2 under electrical bias. Through our sample fabrication process, we clearly identify the presence of mass transport in the presence of a lateral electric field. In particular, we observe that the voids present at grain boundaries combine to induce structural deformation. The electric field mediates a net vacancy flux from the grain boundary interior to the exposed surface edge sites that leaves molybdenum clusters in its wake. Following the initial biasing cycles, however, the mass flow is largely diminished and the resultant structure remains stable over repeated biasing. We believe insights from this work can help explain observations of nonuniform heating and preferential oxidation at grain boundary sites in these materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Large-scale proteomic analysis of Alzheimer’s disease brain and cerebrospinal fluid reveals early changes in energy metabolism associated with microglia and astrocyte activation

Our understanding of Alzheimer’s disease (AD) pathophysiology remains incomplete. Here, for this work, we used quantitative mass spectrometry and coexpression network analysis to conduct the largest proteomic study thus far on AD. A protein network module linked to sugar metabolism emerged as one of the modules most significantly associated with AD pathology and cognitive impairment. This module was enriched in AD genetic risk factors and in microglia and astrocyte protein markers associated with an anti-inflammatory state, suggesting that the biological functions it represents serve a protective role in AD. Proteins from this module were elevated in cerebrospinal fluid in early stages of the disease. In this study of >2,000 brains and nearly 400 cerebrospinal fluid samples by quantitative proteomics, we identify proteins and biological processes in AD brains that may serve as therapeutic targets and fluid biomarkers for the disease.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Characterization of spent nuclear fuel canister surface roughness using surface replicating molds

In this study we present a replication method to determine surface roughness and to identify surface features when a sample cannot be directly analyzed by conventional techniques. As a demonstration, this method was applied to an unused spent nuclear fuel dry storage canister to determine variation across different surface features. In this study, an initial material down-selection was performed to determine the best molding agent and determined that non-modified Polytek PlatSil23-75 provided the most accurate representation of the surface while providing good usability. Other materials that were considered include Polygel Brush-On 35 polyurethane rubber (with and without Pol-ease 2300 release agent), Polytek PlatSil73-25 silicone rubber (with and without PlatThix thickening agent and Pol-ease 2300 release agent), and Express STD vinylpolysiloxane impression putty. The ability of PlatSil73-25 to create an accurate surface replica was evaluated by creating surface molds of several locations on surface roughness standards representing ISO grade surfaces N 3 , N 5 , N 7 , and N 8 . Overall, the molds were able to accurately reproduce the expected roughness average (R a ) values, but systematically over-estimated the peak-valley maximum roughness (R z ) values. Using a 3D printed sample cell, several locations across the stainless steel spent nuclear fuel canister were sampled to determine the surface roughness. These measurements provided information regarding variability in normal surface roughness across the canister as well as a detailed evaluation on specific surface features (e.g., welds, grind marks, etc.). The results of these measurements can support development of dry storage canister ageing management programs, as surface roughness is an important factor for surface dust deposition and accumulation. This method can be applied more broadly to different surfaces beyond stainless steel to provide rapid, accurate surface replications for analytical evaluation by profilometry.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

The reaction mechanism of the Ideonella sakaiensis PETase enzyme

Abstract Polyethylene terephthalate (PET), the most abundantly produced polyester plastic, can be depolymerized by the Ideonella sakaiensis PETase enzyme. Based on multiple PETase crystal structures, the reaction has been proposed to proceed via a two-step serine hydrolase mechanism mediated by a serine-histidine-aspartate catalytic triad. To elucidate the multi-step PETase catalytic mechanism, we use transition path sampling and likelihood maximization to identify optimal reaction coordinates for the PETase enzyme. We predict that deacylation is likely rate-limiting, and the reaction coordinates for both steps include elements describing nucleophilic attack, ester bond cleavage, and the “moving-histidine” mechanism. We find that the flexibility of Trp185 promotes the reaction, providing an explanation for decreased activity observed in mutations that restrict Trp185 motion. Overall, this study uses unbiased computational approaches to reveal the detailed reaction mechanism necessary for further engineering of an important class of enzymes for plastics bioconversion.

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

TOFHunter—unlocking rapid untargeted screening of inductively coupled plasma–time-of-flight–mass spectrometry data

This study provides an overview of a newly developed open source program written in Python, TOFHunter, which permits the rapid and untargeted screening of inductively coupled plasma (ICP)-time-of-flight (TOF)-mass spectrometry (MS) datasets. ICP-TOF-MS is an analytical tool capable of providing quasi simultaneous detection of all nuclides from Li to Pu. This capability has triggered an increase in studies investigating single-particle analysis in which the TOF-MS provides correlated elemental/isotopic signatures on a particle basis in time. Similarly, laser ablation mapping has seen rapid growth owing to ICP-TOF-MS's capacity to handle fast washout times (<10 ms) while providing a broad nuclide coverage. The caveat to this broad mass coverage and high time resolution comes in the form of large, overwhelming datasets. With datasets typically on the scale of gigabytes, it is easy for a user to only focus on very targeted analytes; however, this focus diminishes the opportunity offered by the TOF-MS detector. TOFHunter applies chemometric methods, principal component analysis (PCA), and interesting features finder (IFF) on ICP-TOF-MS data, allowing for investigation of correlations, major and minor variance sources, and sample screening. The unique spectra identified by the (IFF) are used to generate a list of mass peaks, which are then matched with both nuclides and potential interferences before being exported for the user to investigate. Several case studies are discussed herein, demonstrating TOFHunter's ability to screen aqueous injections, single-particle/single-cell analysis, and probe laser ablation mapping files for unique regions of interest.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Cooling rate dependence of charge density wave phases in 1 T -TaS 2 studied by scanning tunneling microscopy and x-ray diffraction

The role of dynamics in the charge density wave (CDW) phases of 1T-TaS 2 , especially in accessing metastable phases, is still under scrutiny. We investigated cooling rate dependence on low-temperature CDW phases in this material by scanning tunneling microscopy and x-ray diffraction. In the majority of cases, we found the typical low temperature commensurate CDW and identified no other differences between samples that were fast cooled vs slow cooled from room temperature. In rare cases (1/18 STM experiments and 1/30 XRD experiments), we found a multi-domain structure in the low temperature CDW. The domain structure and metallic behavior revealed by STM and STS measurements of this phase are in excellent agreement with the previously reported metallic mosaic CDW phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Xenon–metal pair formation in UO 2 investigated using DFT + U

A recent experimental study on a spent uranium dioxide (UO 2 ) fuel sample from Belgium Reactor 3 identified a unique pair structure formed by the noble metal phase (NMP) and fission gas [xenon (Xe)] precipitate. However, the fundamental mechanism behind this structure remains unclear. The present study aims to provide an understanding of the interaction between five different metal precipitates [molybdenum (Mo), ruthenium (Ru), palladium (Pd), technetium (Tc), and rhodium (Rh)] and the Xe fission gas atoms in UO 2 , by using density functional theory (DFT) in combination with the Hubbard U correction to compute the formation energies involved. All DFT + U calculations were performed with occupation matrix control to ensure antiferromagnetic ordering of UO 2 . The calculated formation and binding energies of the Xe and solid fission products in the NMP reveal that these metal precipitates form stable pair structures with Xe. Notably, the formation energy of Xe–metal pairs is lower than that of the isolated single defects in all instances, with Pd and Mo showing the most favorable binding energy, likely accounting for the observed pair structure formation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

The inertial confinement fusion experimental platform and diagnostics for studies of nuclear reactions relevant to nuclear astrophysics

High energy density plasmas generated in laser-driven inertial confinement fusion implosions provide unparalleled laboratory conditions for studying stellar-relevant nuclear reactions: plasma environment; hot and dense; uniquely high achievable neutron flux. These experiments have the potential to address long-standing questions about plasma effects on nuclear reactions hitherto experimentally inaccessible, including nuclear rates with thermally distributed reactants, plasma screening, and reactions involving nuclei in excited states. The National Ignition Facility (NIF) and OMEGA lasers are two primary facilities for executing experiments of this type. Existing and future nuclear diagnostics, along with supporting diagnostics to characterize the platform, enable exploitation of these plasmas for such nuclear astrophysics-relevant experiments. Here, this review describes the nuclear diagnostic capabilities currently available for these types of experiments at the NIF and OMEGA, including neutron time-of-flight spectrometers, charged-particle detectors, gamma detectors and radiochemistry diagnostics, and briefly summarizes other available diagnostic capabilities used for platform characterization. Enabling tools not yet available are also identified, including a rapid radioactive sample retrieval system, a low-energy neutron spectrometer and a high-efficiency gamma spectrometer.

National Ignition Facility↗
DOE OSTI2022

Practical galaxy morphology tools from deep supervised representation learning

Astronomers have typically set out to solve supervised machine learning problems by creating their own representations from scratch. We show that deep learning models trained to answer every Galaxy Zoo DECaLS question learn meaningful semantic representations of galaxies that are useful for new tasks on which the models were never trained. We exploit these representations to outperform several recent approaches at practical tasks crucial for investigating large galaxy samples. The first task is identifying galaxies of similar morphology to a query galaxy. Given a single galaxy assigned a free text tag by humans (e.g. ‘#diffuse’), we can find galaxies matching that tag for most tags. The second task is identifying the most interesting anomalies to a particular researcher. Our approach is 100 per cent accurate at identifying the most interesting 100 anomalies (as judged by Galaxy Zoo 2 volunteers). The third task is adapting a model to solve a new task using only a small number of newly labelled galaxies. Models fine-tuned from our representation are better able to identify ring galaxies than models fine-tuned from terrestrial images (ImageNet) or trained from scratch. We solve each task with very few new labels; either one (for the similarity search) or several hundred (for anomaly detection or fine-tuning). This challenges the longstanding view that deep supervised methods require new large labelled data sets for practical use in astronomy. To help the community benefit from our pretrained models, we release our fine-tuning code zoobot. Zoobot is accessible to researchers with no prior experience in deep learning.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Late-formed haloes prefer to host quiescent central galaxies – I. Observational results

ABSTRACT The star formation and quenching of central galaxies are regulated by the assembly histories of their host haloes. In this work, we use the central stellar mass to halo mass ratio as a proxy of halo formation time, and we devise three different models, from the physical hydrodynamical simulation to the empirical statistical model, to demonstrate its robustness. With this proxy, we inferred the dependence of the central galaxy properties on the formation time of their host haloes using the SDSS main galaxy sample, where central galaxies are identified with the halo-based group finder. We found that central galaxies living in late-formed haloes have higher quiescent fractions and lower spiral fractions than their early-formed counterparts by $\lesssim 8~{{\ \rm per\ cent}}$ . Finally, we demonstrate that the group finding algorithm has a negligible impact on our results.

Astronomy & Astrophysics↗
DOE OSTI2022

Do blue galaxy-clusters have hot intracluster gas?

Abstract We present herein a systematic X-ray analysis of blue galaxy clusters at z = 0.84 discovered by the Subaru telescope. The sample consisted of 43 clusters identified by combining red-sequence and blue-cloud surveys, covering a wide range of emitter fractions (i.e., 0.3–0.8). The spatial extent of the over-density region of emitter galaxies was approximately 1 Mpc in radius. The average cluster mass was estimated as 0.6(<1.5) × 1014 M⊙ from the stacked weak-lensing measurement. We analyzed the XMM-Newton archival data, and measured the X-ray luminosity of the hot intracluster medium. As a result, diffuse X-ray emission was marginally detected in 14 clusters, yielding an average luminosity of 5 × 1042 erg s−1. To the contrary, it was not significant in 29 clusters. The blue clusters were significantly fainter than the red-dominated clusters, and the X-ray luminosity did not show any meaningful correlation either with emitter fraction or richness. The X-ray surface brightness was low, but the amount of gas mass was estimated to be comparable to that observed in the 1013–1014 M⊙ cluster. Based on the results, we suggest that the blue clusters are at the early formation stage, and the gas is yet to be compressed and heated up to produce appreciable X-rays. Follow-up spectroscopic measurements are essential to clarify the dynamical status and co-evolution of galaxies and hot gas in the blue clusters.

Misato, Rana↗
DOE OSTI2024

Spin-lattice and spin-electronic interactions in the van der Waals semiconductor C⁢o 2 ⁢P 2 ⁢S 6

Here, we report the results of a temperature-dependent reflection spectroscopy study, across a wide energy range (~ 0.01 to 3 eV), of unsubstituted and 40% Zn substituted for Co, for the transition-metal phosphorus trichalcogenide, C⁢o 2 ⁢P 2 ⁢S 6 . We observe a transition from a paramagnetic to antiferromagnetic state with a Néel temperature at T N ~ 120 K that is completely suppressed in Zn-substituted samples. At 300 K we identify four narrow (~ 1 meV) infrared active phonon modes while at 70 K (below T N ) we observe that the low-energy phonons, dominated by Co motion, resolve into two modes. These low-energy modes are asymmetric, indicating coupling to a broad electronic continuum. We also report a broad (~ 30 meV) low-temperature infrared absorption band that appears near T N that we suggest is determined by a multiphonon-assisted 2-magnon absorption process. At 300 K in higher-energy spectra, we observe considerable absorption starting from 0.20 ± 0.02 eV which we associate with inter-C⁢o 2+ ion 3⁢d transitions. At temperatures below T N the number of electronic absorption bands increases from 4 to 6, indicating a lowering of the symmetry around the C⁢o 2+ ions. On substituting 40% Zn for Co, the antiferromagnetic transition is suppressed along with temperature-dependent changes in the phonon and electronic spectra. The temperature-dependent spectral changes indicate strongly correlated behavior between the infrared active lattice vibrations, the electronic excitations, and magnetism in unsubstituted C⁢o 2 ⁢P 2 ⁢S 6 .

2-dimensional systems↗
DOE OSTI2025

A metagenomic perspective on the microbial prokaryotic genome census

Following 30 years of sequencing, we assessed the phylogenetic diversity (PD) of >1.5 million microbial genomes in public databases, including metagenome-assembled genomes (MAGs) of uncultivated microbes. As compared to the vast diversity uncovered by metagenomic sequences, cultivated taxa account for a modest portion of the overall diversity, 9.73% in bacteria and 6.55% in archaea, while MAGs contribute 48.54% and 57.05%, respectively. Therefore, a substantial fraction of bacterial (41.73%) and archaeal PD (36.39%) still lacks any genomic representation. This unrepresented diversity manifests primarily at lower taxonomic ranks, exemplified by 134,966 species identified in 18,087 metagenomic samples. Our study exposes diversity hotspots in freshwater, marine subsurface, sediment, soil, and other environments, whereas human samples yielded minimal novelty within the context of existing datasets. These results offer a roadmap for future genome recovery efforts, delineating uncaptured taxa in underexplored environments and underscoring the necessity for renewed isolation and sequencing.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Extended Modeling of DOE Sealed Canisters with Updated Chemistry Models

Road-ready and final disposition packaging configurations for the advanced test reactor (ATR) fuel currently specifies storage within helium backfilled DOE sealed standard canisters. The aluminum cladding of the ATR fuel contains an oxyhydroxide layer of boehmite/bayerite that generates hydrogen when subjected to irradiation. Understanding the effect of this hydrogen buildup over time to important for long term storage considerations. Previous modeling efforts have built a coupled CFD-chemical model to simulate the temperature gas phase concentrations within the DOE sealed standard canisters. These models have coupled the temperature conditions to both the gas phase radiolysis chemistry and the surface chemistry associated with the oxyhydroxide layer. The previous iteration of the model utilized constant G-values for the hydrogen generation a 50-year period. This new iteration of the model utilizes new experimental data to update the hydrogen generation rate, as well as increase the simulated time to a 200-year period. Given the half-life assumed for the primary Cs-137 isotope responsible for gamma radiation in the ATR spent fuel, the 200-year period decreases the decay heat and dose rate of the spent fuel by a factor of 100, which combined with the updated chemistry substantially decreases new hydrogen generation. Continued experimental work has identified trends for aluminum surrogate samples with oxyhydroxide layers for tests done at higher dose rates. At low initial doses a fast generation rate of hydrogen occurs which starts to roll over to a lower generation as the total dose applied increase. A small-scale chemical model was built to replicate as mini-canister surrogate system at SRNL as well as for the smaller capsule tests performed at INL. A variety of chemical models to capture this effect were tested, and a back reaction of H radical absorbing onto the surface, or inhibition of the reaction by significant H 2 cover gas were both able to fit both the mini-canister and the small capsule test data. Both kinetic fits were used to generate data from the new 200-year simulation. As additional experiments continue, the kinetic fits may be adjusted to adapt to new data. However, updated data shows that hydrogen atmosphere has little effect on actual generation data, so the model was reverted to use a star-stepped G-value for low-dose and high-dose regions. For the undried fuel case, the three models differ significantly with an end concentration of 1% for back reaction, 4.2% for inhibition, and 13.1% for constant G-value for the nominal scenario. For the dried fuel case, the nominal cases showed end concentrations of 0.23% for back reaction, 1.9% for inhibition, and 4.2% for const G-value for the nominal scenario. For the constant G-value case that is less conservative than the other two, the pressure for undried fuel increases to 1.94 atm over 200 years for the nominal case and 2.11 atm for the high decay heat case. The total hydrogen concentration after 200 years is 4.92% for the low decay heat case and 27.4% for the high decay heat case for undried fuel and is 1.4% and 9.6% for low and high decay heat fuel for the dried fuel case. If small amount of residual air is present, the potential for nitric acid formation of 595, 1568, and 2816 ppm for the lower, nominal, and upper fuel decay heat can occur. At long-term timeframes no significant shift in major species present occurs, so no appreciable amount of oxygen is present in the system. The continued rate of hydrogen generation in the canister occurs at an increase of 0.04% by mole over the final 10 years. Increasing the model range out to 1000 years continues to drop the hydrogen generation rate through decreasing dose rate.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗