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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 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Design, synthesis and evaluation of a potent substrate analog inhibitor identified by scanning Ala/Phe mutagenesis, mimicking substrate co-evolution, against multidrug-resistant HIV-1 protease

Highlights: •Inhibitors against MDR HIV-1 protease were designed, synthesized and evaluated. •Lead peptide (6a) showed potent inhibition (IC{sub 50}: 4.4 nM) of MDR HIV-1 protease. •(6a) Showed favorable binding isotherms against NL4-3 and MDR proteases. •(6a) Induced perturbations in the {sup 15}N-HSQC spectrum of MDR HIV-1 protease. •Molecular modeling suggested that (6a) may induce total flap closure inMDR protease. -- Abstract: Multidrug-resistant (MDR) clinical isolate-769, human immunodeficiency virus type-1 (HIV-1) protease (PDB ID: (1TW7)), was shown to exhibit wide-open flaps and an expanded active site cavity, causing loss of contacts with protease inhibitors. In the current study, the expanded active site cavity of MDR769 HIV-1 protease was screened with a series of peptide-inhibitors that were designed to mimic the natural substrate cleavage site, capsid/p2. Scanning Ala/Phe chemical mutagenesis approach was incorporated into the design of the peptide series to mimic the substrate co-evolution. Among the peptides synthesized and evaluated, a lead peptide (6a) with potent activity (IC{sub 50}: 4.4 nM) was identified against the MDR769 HIV-1 protease. Isothermal titration calorimetry data showed favorable binding profile for 6aagainst both wild type and MDR769 HIV-1 protease variants. Nuclear magnetic resonance spectrum of {sup 15}N-labeled MDR769 HIV-1 protease in complex with 6a showed some major perturbations in chemical shift, supporting the peptide induced conformational changes in protease. Modeling analysis revealed multiple contacts between 6a and MDR769 HIV-1 protease. The lead peptide-inhibitor, 6a, with high potency and good binding profile can be used as the basis for developing potent small molecule inhibitors against MDR variants of HIV.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Changes in fire weather climatology under 1.5 °C and 2.0 °C warming

Abstract The 2015 Paris Agreement led to a number of studies that assessed the impact of the 1.5 °C and 2.0 °C increases in global temperature over preindustrial levels. However, those assessments have not actively investigated the impact of these levels of warming on fire weather. In view of a recent series of high-profile wildfire events worldwide, we access fire weather sensitivity based on a set of multi-model large ensemble climate simulations for these low-emission scenarios. The results indicate that the half degree difference between these two thresholds may lead to a significantly increased hazard of wildfire in certain parts of the world, particularly the Amazon, African savanna and Mediterranean. Although further experiments focused on human land use are needed to depict future fire activity, considering that rising temperatures are the most influential factor in augmenting the danger of fire weather, limiting global warming to 1.5 °C would alleviate some risk in these parts of the world.

Son, Rackhun (ORCID:000000023366495X)↗
DOE OSTI2024

Heterogeneous Nucleating Agent for High‐Boiling‐Point Nonhalogenated Solvent‐Processed Organic Solar Cells and Modules

Abstract High‐boiling‐point nonhalogenated solvents are superior solvents to produce large‐area organic solar cells (OSCs) in industry because of their wide processing window and low toxicity; while, these solvents with slow evaporation kinetics will lead excessive aggregation of state‐of‐the‐art small molecule acceptors (e.g. L8‐BO), delivering serious efficiency losses. Here, a heterogeneous nucleating agent strategy is developed by grafting oligo (ethylene glycol) side‐chains on L8‐BO (BTO‐BO). The formation energy of the obtained BTO‐BO; while, changing from liquid in a solvent to a crystalline phase, is lower than that of L8‐BO irrespective of the solvent type. When BTO‐BO is added as the third component into the active layer (e.g. PM6:L8‐BO), it easily assembles to form numerous seed crystals, which serve as nucleation sites to trigger heterogeneous nucleation and increase nucleation density of L8‐BO through strong hydrogen bonding interactions even in high‐boiling‐point nonhalogenated solvents. Therefore, it can effectively suppress excessive aggregation during growth, achieving ideal phase‐separation active layer with small domain sizes and high crystallinity. The resultant toluene‐processed OSCs exhibit a record power conversion efficiency (PCE) of 19.42% (certificated 19.12%) with excellent operational stability. The strategy also has superior advantages in large‐scale devices, showing a 15.03‐cm 2 module with a record PCE of 16.35% (certificated 15.97%).

Chemistry↗
DOE OSTI2023

Wrinkles in the Froggatt-Nielsen mechanism and flavorful new physics

Abstract When the Froggatt-Nielsen mechanism is used to explain the Standard Model flavor hierarchy, new physics couplings are also determined by the horizontal symmetry. However, additional symmetries or dynamics in the UV can sometimes lead to a departure from this naïve scaling for the new physics couplings. We show that an effective way to keep track of these changes is by using the new spurions of the U(3) 5 global flavor symmetry, where we parameterize extra suppression or enhancement factors, referred to aswrinkles, using the same power counting parameter as in the original Froggatt-Nielsen model. As a concrete realization, we consider two flavor spurions of theS 1 leptoquark, and demonstrate that wrinkles can be used to make an enhanced value of$$ \textrm{BR}\left({B}^{+}\to {K}^{+}\nu \overline{\nu}\right) $$ BR B + → K + ν ν ¯ consistent with other flavor observables. We also present example UV models that realize wrinkles, and comment on choosing consistent charges in ordinary Froggatt-Nielsen models without the typical monotonicity condition.

Physics↗
DOE OSTI2018

Mobility of pinned twin boundaries during mechanical loading of extruded binary Mg-1Zn alloy

Highlights: • Intermediate heat treatment results in element segregation along twin boundaries. • Effect of pinned twin boundaries on their mobility was investigated. • Detwinning is realized by migration of twin boundaries or nucleation of new twins. • Pinning of twin boundaries does not completely disrupt their mobility. • Thermo-mechanical treatment compensates yield strength asymmetry. - Abstract: The influence of isothermal aging, i.e. solute segregation and precipitation, on the mobility of {10−12} twin boundaries during mechanical loading of a binary Mg-1wt.%Zn alloy was investigated. Segregation along twin boundaries leads to a pinning effect and therefore, twin growth and shrinkage based on twin boundary migration are restricted. The development of microstructure changes, especially the twinning activity, is tracked by using scanning electron microscopy. During reverse loading, a reduction of the twinned volume fraction (detwinning) is realized either by (i) nucleation of new twins inside already existing twin lamellae or by (ii) migration of pinned twin boundaries, similarly to the case, when no heat treatment is applied. No effect of the orientation of the grain with respect to the loading direction during detwinning was observed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Impact of pH and urea content on size and luminescence of upconverting Y2O3:Yb, Er nanophosphors

Highlights: • The granula size, morphology and upconversion luminescence of Y{sub 2}O{sub 3}:Yb{sup 3+}, Er{sup 3+} nanophosphors was tuned via altering the pH values and urea contents. • Steady state and transient spectroscopy along with FTIR analysis are performed to clarify the insight photophysical mechanism. • Nonradiative transition probability modulation due to the OH{sup −} group variation could be responsible for improved R/G intensity ratio. - Abstract: The pH value and urea concentration of precursor dramatically impact on the particle size, morphology and upconversion luminescence of Y{sub 2}O{sub 3}:Yb{sup 3+} , Er{sup 3+} nanophosphors. The lower pH leads to the smaller granula size of the final product, for instance, the crystalline size reduces from ∼30 nm to ∼16 nm as pH value varies from 9.3 to 6.7. The intensity of green (2H11/2, 4S3/2 → 4I15/2) and red emission (4F9/2 → 4I15/2) can be effectively and readily tuned by adjusting the pH value and urea content of precursor solution. The sample derived at pH of 6.7 and urea content of 384 mg/mL exhibits the highest red to green ratio, as a result of more surface defects and hydroxyl residues. Besides, the upconversion lifetime investigation further proved that the quenching and nonradiative relaxation from 2H11/2 and 4S3/2 to 4F9/2 caused by the surface defects could be responsible for the relative enhancement of the red emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Nucleus and nucleus-cytoskeleton connections in 3D cell migration

Cell migration plays an important role in many physiological and pathological settings, ranging from embryonic development to cancer metastasis. Currently, accumulating data suggest that cells migrating in three-dimensional (3D) environments show well-defined differences compared to their well-established two-dimensional (2D) counterparts. During 3D migration, the cell body and nucleus must deform to allow cellular passage through the available spaces, and the deformability of the relatively rigid nucleus may constitute a limiting step. Here, we highlight the key evidence regarding the role of the nuclear mechanics in 3D migration, including the molecular components that govern the stiffness of the nucleus and review how the nuclear dynamics are connected to and controlled by cytoskeleton-based migration machinery. Intriguingly, nuclear movement must be coordinated with the cytoskeletal dynamics at the leading and trailing edges, which in turn impact the cytoplasmic dynamics that affect the migration efficiency. Thus, we suggest that alterations in the nuclear structure may facilitate cellular reorganizations that are necessary for efficient migration. - Graphical abstract: Schematic representations of a cell migrating on a 2D substrate and a cell migrating in a 3D extracellular matrix environment. (A) Nucleus-cytoskeleton connections are essential to 3D migration. Mechanical signals are transduced by integrins at the cell surface and channeled to cytoskeletal proteins, which generates prestress. The nucleus-cytoskeleton connections can either act as a stable skeleton to anchor the nuclei or provide active force to move the nuclei. The LINC complex is responsible for the nucleo-cytoskeletal coupling. Nesprins connect the cytoskeletal proteins to the inner nuclear membrane proteins SUN1 and SUN2. The SUN proteins connect to the lamins that form the lamina, which attaches to the chromatin. This physical connectivity transmits the mechanical signals from receptors at the cell membrane through the cytoskeletal architecture to the nucleus and into the chromosomes. On a 2D substrate (B), the nucleus can be subjected to tensional forces emanating from the stress fibers and compressive forces due to the actin cap structures and the resistance of the surface. In a 3D environment (C), the migration process requires reshaping of the nucleus and squeezing it through narrow openings in the ECM. During this process the cells may also experience both tension generated by the actomyosin filaments and compression resulting from the high pressure of the anterior compartment. - Highlights: • The influence of nuclear size and stiffness in cell migration is discussed. • We describe molecular components that govern the mechanical properties of the nucleus. • We discuss the roles of chromatin, lamin A/C in nuclear mechanical properties and cell migration. • We review how nuclear dynamics are connected to cytoskeleton. • We discuss the role of nucleo-cytoskeletal coupling in cell migration.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Knowledge-driven design of solid-electrolyte interphases on lithium metal via multiscale modelling

Abstract Due to its high energy density, lithium metal is a promising electrode for future energy storage. However, its practical capacity, cyclability and safety heavily depend on controlling its reactivity in contact with liquid electrolytes, which leads to the formation of a solid electrolyte interphase (SEI). In particular, there is a lack of fundamental mechanistic understanding of how the electrolyte composition impacts the SEI formation and its governing processes. Here, we present an in-depth model-based analysis of the initial SEI formation on lithium metal in a carbonate-based electrolyte. Thereby we reach for significantly larger length and time scales than comparable molecular dynamic studies. Our multiscale kinetic Monte Carlo/continuum model shows a layered, mostly inorganic SEI consisting of LiF on top of Li 2 CO 3 and Li after 1 µs. Its formation is traced back to a complex interplay of various electrolyte and salt decomposition processes. We further reveal that low local Li + concentrations result in a more mosaic-like, partly organic SEI and that a faster passivation of the lithium metal surface can be achieved by increasing the salt concentration. Based on this we suggest design strategies for SEI on lithium metal and make an important step towards knowledge-driven SEI engineering.

25 ENERGY STORAGE↗
DOE OSTI2020

A Bayesian framework for adsorption energy prediction on bimetallic alloy catalysts

Abstract For high-throughput screening of materials for heterogeneous catalysis, scaling relations provides an efficient scheme to estimate the chemisorption energies of hydrogenated species. However, conditioning on a single descriptor ignores the model uncertainty and leads to suboptimal prediction of the chemisorption energy. In this article, we extend the single descriptor linear scaling relation to a multi-descriptor linear regression models to leverage the correlation between adsorption energy of any two pair of adsorbates. With a large dataset, we use Bayesian Information Criteria (BIC) as the model evidence to select the best linear regression model. Furthermore, Gaussian Process Regression (GPR) based on the meaningful convolution of physical properties of the metal-adsorbate complex can be used to predict the baseline residual of the selected model. This integrated Bayesian model selection and Gaussian process regression, dubbed as residual learning, can achieve performance comparable to standard DFT error (0.1 eV) for most adsorbate system. For sparse and small datasets, we propose an ad hoc Bayesian Model Averaging (BMA) approach to make a robust prediction. With this Bayesian framework, we significantly reduce the model uncertainty and improve the prediction accuracy. The possibilities of the framework for high-throughput catalytic materials exploration in a realistic setting is illustrated using large and small sets of both dense and sparse simulated dataset generated from a public database of bimetallic alloys available in Catalysis-Hub.org.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Asymmetric emergence of low-to-no snow in the midlatitudes of the American Cordillera

Abstract Societies and ecosystems within and downstream of mountains rely on seasonal snowmelt to satisfy their water demands. Anthropogenic climate change has reduced mountain snowpacks worldwide, altering snowmelt magnitude and timing. Here the global warming level leading to widespread and persistent mountain snowpack decline, termed low-to-no snow, is estimated for the world’s most latitudinally contiguous mountain range, the American Cordillera. We show that a combination of dynamical, thermodynamical and hypsometric factors results in an asymmetric emergence of low-to-no-snow conditions within the midlatitudes of the American Cordillera. Low-to-no-snow emergence occurs approximately 20 years earlier in the southern hemisphere, at a third of the local warming level, and coincides with runoff efficiency declines (8% average) in both dry and wet years. The prevention of a low-to-no-snow future in either hemisphere requires the level of global warming to be held to, at most, +2.5 °C.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Ubiquitin-like conjugation by bacterial cGAS enhances anti-phage defence

Abstract cGAS is an evolutionarily conserved enzyme that has a pivotal role in immune defence against infection 1–3 . In vertebrate animals, cGAS is activated by DNA to produce cyclic GMP–AMP (cGAMP) 4,5 , which leads to the expression of antimicrobial genes 6,7 . In bacteria, cyclic dinucleotide (CDN)-based anti-phage signalling systems (CBASS) have been discovered 8–11 . These systems are composed of cGAS-like enzymes and various effector proteins that kill bacteria on phage infection, thereby stopping phage spread. Of the CBASS systems reported, approximately 39% contain Cap2 and Cap3 , which encode proteins with homology to ubiquitin conjugating (E1/E2) and deconjugating enzymes, respectively 8,12 . Although these proteins are required to prevent infection of some bacteriophages 8 , the mechanism by which the enzymatic activities exert an anti-phage effect is unknown. Here we show that Cap2 forms a thioester bond with the C-terminal glycine of cGAS and promotes conjugation of cGAS to target proteins in a process that resembles ubiquitin conjugation. The covalent conjugation of cGAS increases the production of cGAMP. Using a genetic screen, we found that the phage protein Vs.4 antagonized cGAS signalling by binding tightly to cGAMP (dissociation constant of approximately 30 nM) and sequestering it. A crystal structure of Vs.4 bound to cGAMP showed that Vs.4 formed a hexamer that was bound to three molecules of cGAMP. These results reveal a ubiquitin-like conjugation mechanism that regulates cGAS activity in bacteria and illustrates an arms race between bacteria and viruses through controlling CDN levels.

Science & Technology - Other Topics↗
DOE OSTI2019

Water properties under nano-scale confinement

Abstract Water is the universal solvent and plays a critical role in all known geological and biological processes. Confining water in nano-scale domains, as encountered in sedimentary rocks, in biological, and in engineered systems, leads to the deviations in water’s physicochemical properties relative to those measured for the non-confined phase. In our comprehensive analysis, we demonstrate that nano-scale confinement leads to the decrease in the melting/freezing point temperature, density, and surface tension of confined water. With increasing degree of spatial confinement the population of networked water, as evidenced by alterations in the O-H stretching modes, increases. These analyses were performed on two groups of mesoporous silica materials, which allows to separate pore size effects from surface chemistry effects. The observed systematic effects of nano-scale confinement on the physical properties of water are driven by alterations to water’s hydrogen-bonding network—influenced by water interactions with the silica surface — and has implications for how we understand the chemical and physical properties of liquids confined in porous materials.

Science & Technology - Other Topics↗
DOE OSTI2017

Decoupling of superposed textures in an electrically biased piezoceramic with a 100 preferred orientation

A method leveraging Rietveld full-pattern texture analysis to decouple induced domain texture from a preferred grain orientation is presented in this paper. The proposed method is demonstrated by determining the induced domain texture in a polar polymorph of 100 oriented 0.91Bi 1/2 Na 1/2 TiO 3 -0.07BaTiO 3 -0.02K 0.5 Na 0.5 NbO 3 . Domain textures determined using the present method are compared with results obtained via single peak fitting. Texture determined using single peak fitting estimated more domain alignment than that determined using the Rietveld based method. These results suggest that the combination of grain texture and phase transitions can lead to single peak fitting under or over estimating domain texture. Finally, while demonstrated for a bulk piezoelectric, the proposed method can be applied to quantify domain textures in multi-component systems and thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dimensionality-driven metal to Mott insulator transition in two-dimensional 1T-TaSe2

Abstract Two-dimensional materials represent a major frontier for research into exotic many-body quantum phenomena. In the extreme two-dimensional limit, electron-electron interaction often dominates over other electronic energy scales, leading to strongly correlated effects such as quantum spin liquid and unconventional superconductivity. The dominance is conventionally attributed to the lack of electron screening in the third dimension. Here, we discover an intriguing metal to Mott insulator transition in 1T-TaSe2 that defies conventional wisdom. Specifically, we find that dimensionality crossover, instead of reduced screening, drives the transition in atomically thin 1T-TaSe2. A dispersive band crossing the Fermi level is found to be responsible for the bulk metallicity in the material. Reducing the dimensionality, however, effectively quenches the kinetic energy of these initially itinerant electrons, and drives the material into a Mott insulating state. The dimensionality-driven metal to Mott insulator transition resolves the long-standing dichotomy between metallic bulk and insulating surface of 1T-TaSe2. Our work further reveals a new pathway for modulating two-dimensional materials that enables exploring strongly correlated systems across uncharted parameter space.

1T-TaSe2↗
DOE OSTI2026

Transgenic Mixed‐Linkage‐Glucan Enhancement Affects Root Characteristics and Decomposition in Soils of Contrasting Vegetation History

ABSTRACT Development of transgenic bioenergy sorghum [ Sorghum bicolor (L.) Moench] with increased contents of mixed‐linkage (1,3;1,4)‐β‐glucan (MLG) is an important step towards enhancing quality of bioenergy feedstocks. Since MLG‐enhancement leads to greater biomass digestibility, our overarching hypothesis is that root residues of MLG‐enhanced plants may be more readily decomposed in the soil, potentially creating new opportunities for optimizing soil carbon (C) sequestration, nutrient cycling, and overall agricultural sustainability. The study examined morphological, chemical, and enzymatic characteristics of fine and coarse roots of four bioenergy sorghum genotypes. Then, we incubated the roots within soils with contrasting vegetation histories while measuring C mineralization, microbial biomass C (MBC), and activity of hydrolytic enzymes and calculating vector length and vector angle enzymatic stoichiometry parameters. The results indicated that MLG‐enhancing transformations increased root total nitrogen (N) contents, decreased C/N ratios, and were associated with higher MLG concentrations in fine than in coarse roots. Incubations with transgenic roots led to 16%–38% higher MBC and 19%–41% lower microbial metabolic quotient (qCO 2 ). While enzyme activity differed markedly among the studied genotypes, it did not directly respond to MLG levels in root tissues. The increase in MBC without concurrent increases in C mineralization or hydrolytic enzyme activities in transgenic genotypes suggests that MLG enhancement promoted microbial anabolic retention of root‐derived C rather than stimulating catabolic decomposition. Enzymatic vector results indicated that these parameters reflect a variety of drivers behind microbial enzyme production, including availability of specific substrates, such as MLG here, and/or deficiency in specific nutrients, such as phosphorus (P). The study confirms the positive impacts from the roots of engineered MLG‐enhanced bioenergy plants on soil microbial activity and highlights the interactive influences on the MLG‐enhancement effects from root size and inherent soil properties.

Mahmoodabadi, Majid [Department of Plant, Soil, an↗
DOE OSTI2022

Full Scale 3D Computational Model of the Industrial -Scale Coal Fired Boiler Performance for Temperature Sensor Installation Guidance

Abstract Nearly 30% of the electricity is generated by using coal as the primary fuel in the US. One of the major concerns in coal-fired power plants is the failure of boiler tubes that leads to unscheduled maintenance and has a huge economical and societal impact. High temperature flue gas along with ash pass over the boiler tubes, which over time leads to tube failure. Therefore, developing temperature sensors for harsh environments and install them for temperature sensing and boiler tube lifetime prediction is an urgent need. On the side of sensor development, the location of the sensor installation is important for stable sensing performance and easy calibration. In this study, computational fluid dynamics and heat transfer modeling are adopted to establish a full-scale 3-dimensional model of a coal-fired boiler to investigate the flue gas temperature distribution within the boiler and identify the proper locations for sensor installation. We proposed three criteria to select the temperature sensor installation location: (1) select the boiler tube panel away from the sidewalls, (2) select the boiler tube section closer to the top wall of the boiler; and (3) select the boiler tube on the back of the boiler panel (not directly facing the flue gas flow). In these regions, the flue gas temperature is stable, providing an ideal environment for stable temperature sensing and calibration.

Gupta, Tanuj↗