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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Extended cycle life implications of fast charging for lithium-ion battery cathode

Enabling extreme fast charging (XFC, =10–15 min charging) requires a comprehensive understanding of its implications. While lithium plating is a key bottleneck for the anode, the full extent of limitations for the cathode are not well-understood, particularly in extended-cycle settings with well-defined battery designs and conditions. This article presents cycle-life implications of XFC on cathodes at multiple length scales, combining electrochemical analyses, degradation modeling, and post-test characterizations. The comprehensive test matrix includes 41 well-defined gr/NMC pouch cells under varied fast-charge rates (1–9C) and state-of-charges cycled up to 1000 times. Cathode issues remain minimal in early cycling, but begin to accelerate in later life, when distinct cracking is found and identified as a fatigue mechanism. The bulk structure of cathodes remains intact, but distinct particle surface reconstruction is observed; however, this shows less pronounced effect on cathode aging than does cracking.

25 ENERGY STORAGE↗
DOE OSTI2018

Is there a link between cognitive abilities and environmental awareness? Cross-national evidence

Highlights: • This paper explores the link between human psychology and climate change awareness. • This study finds that cognitive abilities are robust predictors of climate change awareness. • We use cross-country data in our study. • Our results are robust to a range of robustness tests. This article explores the effect of cognitive abilities on environmental awareness using data from 119 countries for the period 2005–2015. Our findings provide pioneering confirmation that a facet of human psychology, namely cognitive ability, is positively associated with environmentalism. The empirical estimations indicate that when cognitive abilities increase by one standard deviation, climate change awareness increases by approximately 19% (slightly less than one standard deviation). This positive association remains intact when we control for other determinants of environmentalism.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Soil porous microstructure control over soil organic matter mobility: A multimethod workflow for understanding chemistry-dependent organic matter binding in soil

Soil organic matter (SOM) has attracted a great deal of interest; particularly for its potential to mitigate human derived CO 2 emissions. Studies have demonstrated that SOM plays a critical role in carbon storage and CO 2 sequestration. However, the sorption properties of SOM, which influence its transport in pore water and stabilization within the soil, remain poorly understood. This study develops a workflow to: (1) examine compound-specific advective and diffusive transport and desorption behaviors, (2) quantify desorption rates through stop-flow and continuous-flow column experiments, and (3) evaluate the impact of soil microporosity on SOM mobility using high-resolution imaging and extractions. Intact core column experiments were conducted on Uncultivated (Natural) and Cultivated soil samples, both were arid soils, collected in Washington State. X-ray computed tomography was employed to measure porosity and pore connectivity, while Fourier-transform ion cyclotron resonance mass spectrometry was used to analyze SOM composition. The findings revealed that cultivation increased total carbon and nitrogen levels due to irrigation and fertilization, enhancing carbon capture potential in arid soils. In contrast, the Natural soil, characterized by higher porosity and connectivity, contained more oxidized carbon. Pore network analysis indicated that soil compaction in the Cultivated soil may lead to longer diffusion pathways, significantly influencing SOM transport and stability.

Hydraulic Properties↗
DOE OSTI2021

Lignin-enhanced reduction of structural Fe(III) in nontronite: Dual roles of lignin as electron shuttle and donor

Lignin is a major component of plant-derived soil organic matter (SOM) in soils and sediments. Fe-bearing clay minerals are widely distributed in these environments and often co-exist with lignin. While previous studies have reported the electron shuttling and donating roles of certain redox-active SOM in the dissimilatory reduction of structural Fe(III) in Fe-bearing clay minerals, the role of lignin in this process remains unknown. Here we studied this role by incubating an Fe-rich smectite (nontronite NAu-2) with two types of lignin (soluble and insoluble) in the absence and presence of an Fe(III)-reducing bacterium Shewanella putrefaciens CN32 under anaerobic condition. Labile carbon source (i.e., lactate) was added in some experiments as an extra electron donor. The results demonstrated that both soluble and insoluble lignins abiotically reduced structural Fe(III) in NAu-2. The reduction extent was proportional to lignin concentration. After abiotic reaction, lignin served as either electron shuttle or electron donor in the presence of CN32: (1) When lactate was present, lignin served as an electron shuttle to enhance the rate of Fe(III) reduction; (2) When lactate was absent, lignin served as an electron donor for Fe(III) reduction. Although the biotic Fe(III) reduction extents were similar in the presence of either soluble or insoluble lignin, the reduction rates with soluble lignin were always higher than those with insoluble lignin, likely owing to their different electron transfer mechanisms. After interaction with NAu-2 and/or CN32, soluble lignin structure largely remained intact, but with some decreases of humic/fulvic acid-like and protein-like compounds, aromatic functional groups (e.g., C-H, C=O, COOH), and aliphatic/aromatic compounds. An increase of semiquinone-like organic radicals was observed after lignin interaction with NAu-2. These chemical changes of lignin were likely coupled with reduction of structural Fe(III) in nontronite. The nontronite structure remained largely unchanged without much dissolution and mineral transformation. The findings of this study provide insights into the role of lignin in promoting mineral-microbe interactions and have significant implications for coupled Fe and C biogeochemical cycles in soils and sediments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Hydromechanical modelling to evaluate impact of fault structure on CO 2 migration in stacked storage system

Faulting processes produce a complex fault damage zone (FDZ) having permeability variations over several orders of magnitude within a very short distance. In this study we use an example normal fault system from a depleted oil field in southern Louisiana with multiple stacked sand beds along the fault structure. Geostatistical techniques are used to introduce heterogeneities of several orders of magnitude over very short distances that honor the across- and along-fault architecture of the system. A total of 15 cases are simulated to account for the impact of a fragmented core, an intact core and a naturally fractured core on inter-sand leakage rates. The presented results show the complex nature of CO 2 migration within the fault structure, where an interplay between overcoming the fault core’s high capillary entry pressure and stress propagation in the vertical direction dictates the leakage direction and rates. It is observed that hydromechanical evolution of fracture flow properties may result in significant leakage from the storage zone. In one case with small caprock thickness, a loss of 18% of the total injected mass is observed. The results presented highlight some unique features of representative fault related leakage in stacked sand systems and thus will be beneficial for storage integrity analysis in these systems.

58 GEOSCIENCES↗
DOE OSTI2020

Shear strength and permeability of the cement-casing interface

Here, the shear strength and hydraulic permeability of the interface between well cement and casing was investigated using a triaxial direct shear apparatus. For the first time, these experiments provide measurements under controlled stress conditions with fluid flow measurements along the interface. The low cohesion (1.1 ± 1.1 MPa) and the high friction angle (43.4 ± 2.0°) indicates that the shear strength of the interface is provided by friction. This implies that the state of stress of the cement is critical to well integrity. The hydraulic aperture of the undamaged cement-steel samples was 6.8 ± 1.0 microns. Shear damage to the interface caused a decrease (-20 %) in hydraulic aperture for samples aged up to 1 month, and an increase (+300 %) for samples cured for two years. We performed numerical simulations to estimate the leakage potential from a carbon storage operation. This model predicts negligible leakage amounts (47 tonnes) in a shear-damaged well for the modeled injection of ~1.26 million tonnes of CO 2 . Thus, our measurements indicate that the cement-casing interface is not a significant leakage pathway in its intact or damaged state, and that shear-driven failure scenarios for this interface are not a significant risk to CO 2 storage security.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Investigating possible kinetic limitations to MgB 2 hydrogenation

An investigation is reported of possible kinetic limitations to MgB 2 hydrogenation. The role of H–H bond breaking, a necessary first step in the hydrogenation process, is assessed for bulk MgB 2 , ball-milled MgB 2 , as well as MgB 2 mixed with Pd, Fe and TiF 3 additives. The Pd and Fe additives in the MgB 2 material exist as dispersed metallic particles in the size range ~5–40 nm diameter. In contrast, TiF 3 reacts with MgB 2 to form Ti metal, elemental B and MgB 2 , with the Ti and the MgB 2 phases proximate to each other and coating the MgB 2 particulates with a film of thickness ~3 nm. Sieverts studies of hydrogenation kinetics are reported and compared to the rate of H–H bond breaking as measured by H-D exchange studies. The results show that H–H bond dissociation does not limit the rate of hydrogenation of MgB 2 because H–H bond cleavage occurs rapidly compared to the initial MgB 2 hydrogenation. The results also show that surface diffusion of hydrogen atoms cannot be a limiting factor for MgB 2 hydrogenation. Instead, it is speculated that it is the intrinsic stability of the B–B extended hexagonal ring structure in MgB 2 that hinders the hydrogenation of this material. This supposition is supported by B K-edge x-ray absorption measurements of the materials, which showed spectroscopically that the B–B ring was intact in the material systems studied. The TiF 3 /MgB 2 system was examined further theoretically with reaction thermodynamics and phase nucleation kinetic calculations to better understand the production of Ti metal when TiB 2 is thermodynamically favored. Finally, the results show that there exist physically reasonable ranges for which nucleation kinetics supersede thermodynamics in determining the reactive pathway for the TiF 3 /MgB 2 system and perhaps for other additive systems as well.

08 HYDROGEN↗
DOE OSTI2023

Resolving metal binding properties within subunits of a multimeric enzyme Mnx by surface induced dissociation and native ion mobility mass spectrometry

Multi-subunit enzymes function as coordinated assemblies. Yet most enzymatic assays measure the summed output of all populations in solution and cannot easily differentiate contributions of individual subunits. Native mass spectrometry detects intact protein complexes in the gas phase. Surface induced dissociation further releases subunits from protein complexes while retaining compact conformations and bound ligands. Combined with ion mobility, the released subunits can then be carefully monitored for more in-depth structural analysis. Mnx is a unique bacterial multicopper oxidase complex that oxidizes Mn(II) to form MnO 2 minerals, and is composed of three subunits: MnxG, a multicopper oxidase containing the active site, and two accessory proteins, MnxE and MnxF which also bind copper ions. Other known multicopper oxidases do not require accessory proteins, therefore the functions of MnxE and MnxF are not well understood. Here, we use native mass spectrometry with surface induced dissociation and ion mobility to characterize the metal binding properties of Mnx with two metals, catalytic Cu(II) and Mn(II) substrate. We demonstrate our assay can detect subtle structural changes within each subunit, which are presumably related to the allosteric mechanism. We also noticed that ionic strength and solution composition can impact metal binding and must be carefully investigated for such experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Synchrotron radiography characterization of the liquid core dynamics in a canonical two-fluid coaxial atomizer

The liquid core of a canonical two-fluid coaxial atomizer has been characterized using synchrotron X-rays. The high energy photons allow for high-speed imaging of attenuation through the dense liquid-gas jet core, resolving the internal structures that include entrapped air bubbles and the formation of liquid ligaments and bags. When the gas-to-liquid momentum ratio increases, the liquid core transitions from an intact column, where primary break-up happens several liquid diameters downstream, to a hollow crown with a downstream span comparable to the liquid diameter that disintegrates by shedding ligaments from its rim. At high gas momentum ratios (limited by the sonic velocity at the gas nozzle exit), this crown suffers partial dewetting and, when angular momentum is added to the gas, it dewets on a large section of the liquid injection needle circumference. This partial crown exhibits azimuthal motions along the circumference, on timescales much longer than the relevant flow timescales. Here, the crown attachment to the liquid needle presents a bi-stable nature. The dramatic changes of the liquid core morphology, as the gas momentum and swirl ratios vary, have a strong impact on the gas-liquid boundary layers, which control the liquid break-up mechanisms and the resulting spray characteristics, such as droplet size distributions and the droplet volume fraction across the spray.

42 ENGINEERING↗
DOE OSTI2019

A new apparatus for the concurrent measurement of friction and permeability evolution in fault gouge

Here we introduce a new miniature double direct shear (mini-DDS) apparatus, housed within a standard-triaxial (TEMCO) pressure vessel, capable of concurrently measuring the evolution of frictional strength, stability, healing and along-fault permeability under in situ conditions of stress and temperature. The apparatus accommodates gouge samples (25 mm × 32 mm) and intact rock samples with confining and shear stresses and pore pressures up to ~26 MPa. Permeability may be measured with applied flow rates ranging from 1.67 × 10 -11 to 3.6 × 10 -6 m 3 /s to a flow accuracy of 0.5% representing a lower bound of permeability >2.2 × 10 -18 m 2 . Sliding velocities are in the range 0.1 μm/s to 0.67 cm/s with a frame stiffness of 0.067 kN/μm. We describe protocols and procedures for calibration and experiments and note the potential of the apparatus for both rapid and extended-duration measurements of friction-permeability evolution and healing. The apparatus returns measurements of friction and stability of reference materials of F110 quartz consistent with the literature while additionally allowing the concurrent measurement of permeability. Permeability of F110 quartz evolves in slide-hold-slide (SHS) experiments with increases during holds and decreases during subsequent slides. These observations are consistent with grain crushing and resultant wear products that reduce that permeability by clogging during slides with unclogging of the major fluid channels occurring during shearing.

58 GEOSCIENCES↗
DOE OSTI2020

Experimental investigation of multi-scale strain-field heterogeneity in rocks

Rocks have inherently heterogeneous micro-structures. The mechanical response of these heterogeneous micro-structures primarily governs the overall macroscopic behavior of intact rocks, as these features cause heterogeneity in the distribution of stress and strain within a rock volume. These attributes have generally been studied through numerical tools, but in this study, the stress-induced multi-scale spatial heterogeneity in the strain-field of three types of rocks was analyzed experimentally. The full-field non-contact strain measurement approach of 2D Digital Image Correlation (DIC) was employed for real-time evaluation of the progression of strain-field heterogeneity across the surface of the rock specimens when subjected to uniaxial compression. The results show that the strain-field heterogeneity is a characteristic of the inherent heterogeneity of the rock specimens, and that it amplifies with the magnitude of stress applied on the rock specimens. The changes in the strain-field heterogeneity with loading were consistent with established microcrack evolution processes in the rock specimens. The statistical fluctuation in the strain-field heterogeneity of the three rocks at varying gauge lengths (GL) was then analyzed for the determination of the Representative Volume Element (RVE) length-scale at increasing load levels. The evolution of the RVE length-scale with loading facilitates an objective way of determination of the stress at which the strain-field heterogeneity increases and begins to influence the overall global response of the material. The RVE length-scale variation with loading showed that at the RVE length-scale reaches the specimen-scale at load levels well below the peak strength.

2D-digital image correlation↗
DOE OSTI2022

Fracture toughness and crack propagation in LX-17 and PBX 9502 insensitive high explosives

High explosive materials, and in particular insensitive high explosive (IHE) materials, are of significant interest. TATB-based LX-17 and PBX 9502 are two IHE’s and mechanical properties are an important metric of performance. In this work we present, for the first time, a study of fracture as a function of temperature and displacement rate and starter crack length on billet pressed IHE materials using a standard three point bend technique. We demonstrated that the technique can yield consistent results over time by measuring samples from the same lots 4 years later and observed that the fracture toughness of LX-17 and PBX 9502 are similar. We also determined the temperature dependence for different starter crack lengths and found that the fracture toughness generally decreases with larger starter crack sizes and temperatures. For the LX-17, where a wide temperature range of -60 C to 50 C was investigated, the impact of temperature on fracture toughness between -20 C and 23 C was less than expected. For the PBX 9502 we observed the difference in fracture toughness values between -20 C and 23 C did depend on the particular lot, and also there was a tendency of the fracture toughness to scale with the tensile strength. We also investigated the effect of a lower displacement rate and observed that while the impact on the fracture toughness was relatively small, the samples surprisingly did not break (fail) after exceeding the peak load. We took advantage of this to perform x-ray computed tomography (CT) of the samples to image crack propagation in the intact samples. We observed that cracks were generally straight and unaffected by the microstructure in the LX-17, in contrast to the PBX 9502 where the direction of the cracks would frequently change and were likely influenced by the underlying microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Implementation of dietary methionine restriction using casein after selective, oxidative deletion of methionine

Dietary methionine restriction (MR) is normally implemented using diets formulated from elemental amino acids (AA) that reduce methionine content to 0.17%. However, translational implementation of MR with elemental AA-based diets is intractable due to poor palatability. To solve this problem and restrict methionine using intact proteins, casein was subjected to mild oxidation to selectively reduce methionine. Diets were then formulated using oxidized casein, adding back methionine to produce a final concentration of 0.17%. The biological efficacy of dietary MR using the oxidized casein (Ox Cas) diet was compared with the standard elemental MR diet in terms of the behavioral, metabolic, endocrine, and transcriptional responses to the four diets. The Ox Cas MR diet faithfully reproduced the expected physiological, biochemical, and transcriptional responses in liver and inguinal white adipose tissue. Collectively, these findings demonstrate that dietary MR can be effectively implemented using casein after selective oxidative reduction of methionine.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

The exo-β- N -acetylmuramidase NamZ from Bacillus subtilis is the founding member of a family of exo-lytic peptidoglycan hexosaminidases

Endo-β-N-acetylmuramidases, commonly known as lysozymes, are well-characterized antimicrobial enzymes that catalyze an endo-lytic cleavage of peptidoglycan; i.e., they hydrolyze the β-1,4-glycosidic bonds connecting N-acetylmuramic acid (MurNAc) and N-acetylglucosamine (GlcNAc). In contrast, little is known about exo-β-N-acetylmuramidases, which catalyze an exo-lytic cleavage of β-1,4-MurNAc entities from the non-reducing ends of peptidoglycan chains. Such an enzyme was identified earlier in the bacterium Bacillus subtilis, but the corresponding gene has remained unknown so far. We now report that ybbC of B. subtilis, renamed namZ, encodes the reported exo-β-N-acetylmuramidase. A ΔnamZ mutant accumulated specific cell wall fragments and showed growth defects under starvation conditions, indicating a role of NamZ in cell wall turnover and recycling. Recombinant NamZ protein specifically hydrolyzed the artificial substrate para-nitrophenyl β-MurNAc and the peptidoglycan-derived disaccharide MurNAc-β-1,4-GlcNAc. Together with the exo-β-N-acetylglucosaminidase NagZ and the exo-muramoyl-L-alanine amidase AmiE, NamZ degraded intact peptidoglycan by sequential hydrolysis from the non-reducing ends. A structure model of NamZ, built on the basis of two crystal structures of putative orthologs from Bacteroides fragilis, revealed a two-domain structure including a Rossmann-fold-like domain that constitutes a unique glycosidase fold. Thus, NamZ, a member of the DUF1343 protein family of unknown function, is now classified as the founding member of a new family of glycosidases (CAZy GH171). NamZ-like peptidoglycan hexosaminidases are mainly present in the phylum Bacteroidetes and less frequently found in individual genomes within Firmicutes (Bacilli, Clostridia), Actinobacteria, and γ-proteobacteria.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Designer molecules of the synaptic organizer MDGA1 reveal 3D conformational control of biological function

MDGAs (MAM domain-containing glycosylphosphatidylinositol anchors) are synaptic cell surface molecules that regulate the formation of trans-synaptic bridges between neurexins (NRXNs) and neuroligins (NLGNs), which promote synaptic development. Mutations in MDGAs are implicated in various neuropsychiatric diseases. MDGAs bind NLGNs in cis on the postsynaptic membrane and physically block NLGNs from binding to NRXNs. In crystal structures, the six immunoglobulin (Ig) and single fibronectin III domains of MDGA1 reveal a striking compact, triangular shape, both alone and in complex with NLGNs. Whether this unusual domain arrangement is required for biological function or other arrangements occur with different functional outcomes is unknown. Here, we show that WT MDGA1 can adopt both compact and extended 3D conformations that bind NLGN2. Designer mutants targeting strategic molecular elbows in MDGA1 alter the distribution of 3D conformations while leaving the binding affinity between soluble ectodomains of MDGA1 and NLGN2 intact. In contrast, in a cellular context, these mutants result in unique combinations of functional consequences, including altered binding to NLGN2, decreased capacity to conceal NLGN2 from NRXN1β, and/or suppressed NLGN2-mediated inhibitory presynaptic differentiation, despite the mutations being located far from the MDGA1-NLGN2 interaction site. Thus, the 3D conformation of the entire MDGA1 ectodomain appears critical for its function, and its NLGN-binding site on Ig1-Ig2 is not independent of the rest of the molecule. As a result, global 3D conformational changes to the MDGA1 ectodomain via strategic elbows may form a molecular mechanism to regulate MDGA1 action within the synaptic cleft.

MDGAs↗
DOE OSTI2020

Iodine effective diffusion coefficients through volcanic rock: Influence of iodine speciation and rock geochemistry

Accurate prediction of the subsurface transport of iodine species is important for the assessment of long-term nuclear waste repository performance, as well as monitoring compliance with the Comprehensive Nuclear-Test-Ban Treaty, given that radioiodine decays into radioxenon. However, the transport of iodine through intact geologic media is not well understood, compromising our ability to assess risk associated with radioiodine migration. The current study's goal is to quantify the matrix diffusion of iodine species through saturated volcanic rock, with particular attention paid to the redox environment and potential speciation changes. Here, diffusion experiments were run for iodide through lithophysae-rich lava, lithophysae-poor lava, and welded tuff, whereas iodate diffusion was studied through welded tuff. Iodine transport was compared with a conservative tracer, HDO, and effective diffusion coefficients were calculated. Likely due to a combination of size and anion exclusion effects, iodine species diffused more slowly than the conservative tracer through all rock types tested. Furthermore, oxidation of iodide to iodate was observed in the lithophysae-poor lava, affecting transport. Results provide much needed data for subsurface transport models that predict radioiodine migration from underground sources, and indicate the pressing need for geochemical and redox interactions to be incorporated into these models.

58 GEOSCIENCES↗
DOE OSTI2018

The effects of different types of additives on growth of biomineral phases investigated by in situ atomic force microscopy

In this study, interactions between different types of additives with specific crystal surfaces of mineral phases found in biominerals were investigated at nanometer and micrometer scales by in situ atomic force microscopy (AFM). Firstly, the inhibitory effect of magnesium ion (Mg 2+ ) and that of a peptide molecule, L-aspartic acid 6mer (L-Asp 6 ) on the growth of a fast growing [-10-1] step on the (-101) face of calcium oxalate monohydrate (COM) crystal are quantitatively compared by the step speed data. Differences in the inhibitory effect are explained based on a De Yoreo model of step kinetics in detail. The step speed data show that Mg 2+ had a little inhibitory effect on the growth of the [-10-1] step, approaching a limiting value of about 15% reduction in the step speed, whereas L-Asp 6 was substantially more effective in inhibiting the step growth with an ability to stop the growth completely. Secondly, the effects of a protein molecule, bovine serum albumin (BSA) and a pseudo protein-like organic particle PSPMA 30 -PDPA 47 micelle on the growth of calcite on its {104} faces are compared. Both BSA and PSPMA 30 -PDPA 47 micelle temporarily pinned the passing steps without or negligibly inhibiting the step growth overall. The BSA molecule remained at the crystal surface without incorporation into the crystal because the steps passed through it, pushing it up and out. However, in contrast to the BSA, the micelle was incorporated into the crystal by the passing steps. In conclusion, these results together with other relevant studies suggest that the decisive factor in determining for macromolecules to be incorporated into growing minerals or to remain intact on the mineral surface with no incorporation is the magnitude of binding strength of the macromolecules to the growing step against the step’s propagation force.

36 MATERIALS SCIENCE↗