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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

MiR-455-3p suppresses renal fibrosis through repression of ROCK2 expression in diabetic nephropathy

Highlights: • Downregulation of miR-455-3p expression in DN. • ROCK2 as a target of miR-455-3p. • Re-introduction of ROCK2 attenuated the effect of miR-455-3p on cell proliferation, ECM accumulation and EMT in vitro. • Reductions in proinflammatory levels and renal fibrosis by miR-455-3p usages, in vivo. Emerging evidence has shown that microRNAs (miRNAs) play a mediatory role in the pathogenesis of diabetic nephropathy (DN), but the function of the involved miRNAs is still incomplete. Here, we found that miR-455-3p was down-regulated in the human mesangial cells (HMC) and human proximal tubule epithelial cells (HK-2) stimulated with high glucose (HG) or transforming growth factor beta 1 (TGF-β1). Rho-associated coiled coil-containing protein kinase 2 (ROCK2) was identified as a directed target of miR-455-3p. Overexpression of ROCK2 significantly attenuated the inhibitory effects of miR-455-3p on cell proliferation, extracellular matrix (ECM) synthesis and epithelial-mesenchymal transition (EMT) in HG-treated cells. Furthermore, the DN model was prepared by using high-fat feeding combined with Streptozotocin (STZ) induced rats, and the DN group was treated by injecting miR-455-3p agomir. The results of periodic acid-Schiff (PAS) and Masson staining showed that miR-455-3p overexpression improved the pathological changes of glomerular hypertrophy, mesangial amplification, and renal fibrosis. Additionally, miR-455-3p overexpression decreased ROCK2, proliferating cell nuclear antigen (PCNA) and Collagen I levels, and also reduced inflammatory cytokines TNF-α, MCP-1 and IL-1β levels in vivo. Altogether, these results suggest that miR-455-3p plays an essential role in the treatment of renal fibrosis through repressing ROCK2 expression; and miR-455-3p might be an effective therapy for DN.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure

Acetylcholinesterase (AChE) catalyzes hydrolysis of acetylcholine thereby terminating cholinergic nerve impulses for efficient neurotransmission. Human AChE (hAChE) is a target of nerve agent and pesticide organophosphorus compounds that covalently attach to the catalytic Ser203 residue. Reactivation of inhibited hAChE can be achieved with nucleophilic antidotes, such as oximes. Understanding structural and electrostatic (i.e. protonation states) determinants of the catalytic and reactivation processes is crucial to improve design of oxime reactivators. Here we report X-ray structures of hAChE conjugated with a reversible covalent inhibitor 4K-TMA (4K-TMA:hAChE) at 2.8 Å resolution and of 4K-TMA:hAChE conjugate with oxime reactivator methoxime, MMB4 (4K-TMA:hAChE:MMB4) at 2.6 Å resolution, both at physiologically relevant room temperature, as well as cryo-crystallographic structure of 4K-TMA:hAChE at 2.4 Å resolution. 4K-TMA acts as a substrate analogue reacting with the hydroxyl of Ser203 and generating a reversible tetrahedral hemiketal intermediate that closely resembles the first tetrahedral intermediate state during hAChE-catalyzed acetylcholine hydrolysis. Structural comparisons of room temperature with cryo-crystallographic structures of 4K-TMA:hAChE and published mAChE complexes with 4K-TMA, as well as the effect of MMB4 binding to the peripheral anionic site (PAS) of the 4K-TMA:hAChE complex, revealed only discrete, minor differences. The active center geometry of AChE, already highly evolved for the efficient catalysis, was thus indicative of only minor conformational adjustments to accommodate the tetrahedral intermediate in the hydrolysis of the neurotransmitter acetylcholine (ACh). To map protonation states in the hAChE active site gorge we collected 3.5 Å neutron diffraction data paving the way for obtaining higher resolution datasets that will be needed to determine locations of individual hydrogen atoms.

4K-TMA↗
DOE OSTI2017

Assessing the urban carbon footprint: An overview

All cities present environmental sustainability issues, above all regarding greenhouse gas (GHG) emissions, and specifically carbon dioxide (CO{sub 2}), that directly affect climate change. Consequently, it is very important to quantify and report their Carbon Footprint (CF) for implementing national and international policies/strategies aimed at mitigating and adapting these concerns. The Urban Carbon Footprint (UCF), indeed, has been recognized as the more valuable choice to inform, specifically, decision makers about city environmental sustainability. Several accounting systems and inventory methods have been taken into account to perform UCF, highlighting the complexity of the topic and generating very often confusion among users. In this context, the authors aim to summarize what has been done and what is going on with UCFs, trying to classify them according to some principal dimensions. Thus, they divide UFCs in two main categories namely: “spatial” or “direct”, with a limited amount of data requested, and “economic” or “life cycle based”, more or less data inclusive according to the accounting systems considered. Furthermore, they observe that there is not a “global agreed-upon protocol” yet, neither is there a specific model shared among researchers, even if some steps have been made towards this direction (Relative Carbon Footprint - RCF, Publicly Available Specification – PAS 2070 and Global Protocol for Community scale - GPC). Consequently, it is necessary to complete and standardize, in the short term, the accounting and reporting frameworks, in order to compare different UCFs for adopting shared climate strategies and actions at global level. - Highlights: •Cities present environmental sustainability issues. •GHG emissions - specifically carbon dioxide - directly affect climate change. •UCF is a tool to support policy makers towards city environmental sustainability. •There is not a “global agreed-upon protocol” to perform UFC. •There are still missing points to be considered to provide a sharing model.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2017

Phosphoranimines containing cationic N-imidazolinium moieties

For this study, three new monomeric phosphoranimines (PAs; R'—N=PR 3 ) were synthesized by the Staudinger route using 2-azido-1,3-dimethylimidazolinium hexafluorophosphate [ADMImPF] and various phosphines to form their respective PA salts of triphenylphosphine (1), tri(n-octyl)phosphine (2), and tris(2,2,2-trifluoroethoxy)phosphite (3). These PA salts have a cationic imidazolinium moiety attached to nitrogen. Interestingly, 2 is a room temperature ionic liquid (RTIL) with a melting point around -5°C and a viscosity of 740cP at 25.5°C. 1 and 2 show stability to moisture exposure and atmosphere for weeks whereas 3 is not stable toward atmospheric moisture undergoing decomposition to form 2-amino-1,3-dimethylimidazolinium phosphate (4). Thermal analyses reveal that 1 and 2 are stable to 90°C under nitrogen, but 3 undergoes degradation by exposure to moisture and/or elevated temperature. All compounds exhibit similar multinuclear NMR chemical shifts as compared to their corresponding phosphine oxide counterparts. However, their respective X-ray structure determinations indicate that 2 has an open structure with the octyl groups that avoid the ionic charges, whereas 1 and 3 have tighter structural packing of the hexafluorophosphate to their pendant groups.$\longequal$

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Effect of 4 wt.% Cr on microstructure, corrosion resistance and tribological properties of Fe{sub 3}Al–20 wt.%Al{sub 2}O{sub 3} composites

Fe{sub 3}Al–20 wt.%Al{sub 2}O{sub 3} ultrafine grained composites with 4 wt.% Cr were prepared by mechanical alloying inducing self propagating high temperature synthesis with subsequent plasma activated sintering. Microstructures of the composites were studied by X-ray diffraction, scanning electron microscopy, energy dispersive spectrum and transmission electron microscope. Then the relative density, room temperature hardness, static corrosion resistance and dry sliding wear behavior at a temperature range of 25 °C–800 °C of the sintered samples were tested and analyzed. The results showed that the composites had high hardness and a good microstructure with fine grain size, high relative density. The composites with 4 wt.% Cr amount also exhibited excellent comprehensive tribological properties at medium–high temperatures especially at a temperature above 500 °C, although the wear resistance did not be improved at 25 °C–500 °C. 4 wt.% Cr element addition improved the corrosion resistance of the composites significantly with the corrosion loss decreasing by 19.48%. - Highlights: ► In-situ Fe{sub 3}Al–20 wt.%Al{sub 2}O{sub 3} composites with 4 wt.% Cr was prepared by MA-PAS. ► Composites had good tribological properties at the temperature above 500 °C. ► Corrosion resistance was improved obviously by 4 wt.% Cr amount.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Microstructure stability of ultra-fine grained magnesium alloy AZ31 processed by extrusion and equal-channel angular pressing (EX–ECAP)

Thermal stability of the ultra-fine grained (UFG) microstructure of magnesium AZ31 alloy was investigated. UFG microstructure was achieved by a combined two-step severe plastic deformation process: the extrusion (EX) and subsequent equal-channel angular pressing (ECAP). This combined process leads to refined microstructure and enhanced microhardness. Specimens with UFG microstructure were annealed isochronally at temperatures 150–500 °C for 1 h. The evolution of microstructure, mechanical properties and dislocation density was studied by electron backscatter diffraction (EBSD), microhardness measurements and positron annihilation spectroscopy (PAS). The coarsening of the fine-grained structure at higher temperatures was accompanied by a gradual decrease of the microhardness and decrease of dislocation density. Mechanism of grain growth was studied by general equation for grain growth and Arrhenius equation. Activation energies for grain growth were calculated to be 115, 33 and 164 kJ/mol in temperature ranges of 170–210 °C, 210–400 °C and 400–500 °C (443–483 K, 483–673 K and 673–773 K), respectively. - Highlights: • Microhardness of UFG AZ31 alloy decreases with increasing annealing temperature. • This fact has two reasons: dislocation annihilations and/or grain growth. • The activation energies for grain growth were calculated for all temperature ranges.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Structural transition in rare earth doped zirconium oxide: A positron annihilation study

Graphical abstract: New microstructural analysis and phase transition of rare earth doped mixed oxide compounds such as: Sm{sub 2−x}Dy{sub x}Zr{sub 2}O{sub 7} (where x = 0.0 ≤ x ≥ 2.0) that are potentially useful as solid oxide fuels, ionic conductors, optoelectronic materials and most importantly as radiation resistant host for high level rad-waste disposal, structural transition in the system is reported through positron annihilation spectroscopy as there is an indication in the X-ray diffraction analysis. Highlights: ► Zirconium oxide material doped with rare earth ions. ► The method of positron annihilation spectroscopy suggests a phase transition in the system. ► The crystal structure transformation from pure pyrochlore to defect fluorite type of structure is shown by X-ray diffraction results. -- Abstract: A series of compounds with the general composition Sm{sub 2−x}Dy{sub x}Zr{sub 2}O{sub 7} (where 0 ≤ x ≥ 2.0) were synthesized by chemical route and characterized by powder X-ray diffraction (XRD) analysis. The rare earth ion namely Sm{sup +3} in the compound was gradually replaced with another smaller and heavier ion, Dy{sup +3} of the 4f series, there by resulting in order–disorder structural transition, which has been studied by positron annihilation lifetime and Doppler broadening spectroscopy. This study reveals the subtle electronic micro environmental changes in the pyrochlore lattice (prevalent due to the oxygen vacancy in anti-site defect structure of the compound) toward its transformation to defect fluorite structure as found in Dy{sub 2}Zr{sub 2}O{sub 7}. A comparison of the changes perceived with PAS as compared to XRD analysis is critically assayed.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Studies on intrinsic defects related to Zn vacancy in ZnO nanoparticles

Graphical abstract: Display Omitted Highlights: ► Williamson–Hall analysis of ZnO indicates strain in the lattice and size is of 20 nm. ► PL shows a broad emission peak in visible range due to native defects. ► Raman active modes corresponding to P6{sub 3}mc and a few additional modes are observed. ► FTIR detects few local vibrational modes of hydrogen attached to zinc vacancies. ► V{sub Zn}-H and Zn + O divacancies are confirmed by PAS. -- Abstract: ZnO being a well known optoelectronic semiconductor, investigations related to the defects are very promising. In this report, we have attempted to detect the defects in ZnO nanoparticles synthesized by the conventional coprecipitation route using various spectroscopic techniques. The broad emission peak observed in photoluminescence spectrum and the non zero slope in Williamson–Hall analysis indicate the defects induced strain in the ZnO lattice. A few additional modes observed in Raman spectrum could be due to the breakdown of the translation symmetry of the lattice caused by defects and/or impurities. The presence of impurities can be ruled out as XRD pattern shows pure wurtzite structure. The presence of the vibrational band related to the Zn vacancies (V{sub Zn}), unintentional hydrogen dopants and their complex defects confirm the defects in ZnO lattice. Positron life time components τ{sub 1} and τ{sub 2} additionally support V{sub Zn} attached to hydrogen and to a cluster of Zn and O di-vacancies respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ultrathin-film composite (uTFC) membranes based on amorphous perfluoropolymers for liquid separations

Thin-film composite membranes based on ~100nm cross-linked polyamides (PAs) are state-of-the-art membranes for liquid separations such as desalination. However, the PA layer shows poor antifouling properties and instability in chlorine solutions. Herein, we show for the first time that glassy amorphous perfluoropolymers (PFPs, such as Teflon AF and Hyflon AD) can be fabricated into ultrathin film composite (uTFC) membranes with a selective layer of <20nm for desalination. Increasing the polymer concentration in the coating solutions from 0.05 mass% to 0.3 mass% increases the selective layer thickness from 9 to 25nm. When Teflon AF2400 was fabricated into 16-nm selective layers on various porous supports, the water permeance decreases from 0.37 LMH/bar for PES10k to 0.07 LMH/bar for PES1k, and the Na 2 SO 4 rejection increases from 86.6% to 95.2%. While the water permeance is lower than the commercial PA-based NF membranes, the rejection in these PFP-based membranes is comparable. Furthr, the effect of the porous support on the water permeance can be ascribed to the geometric restriction and satisfactorily described using an empirical model. Interestingly, the membranes also exhibit good Na + /Li + separation performance and stable performance for organic solvent nanofiltration, showcasing the versatility of the PFP-based uTFC membranes for various liquid separations.

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

Resin chemistry and particle size influence on stereolithography with silicon carbide

Stereolithography (SLA) is an established process able to produce high resolution polymer parts with complex geometries. Silicon carbide (SiC) has uses in a variety of applications, but traditionally was difficult to manufacture into complex geometries. There have been advances in producing SiC through SLA using a SiC-derived ceramic such as silicon oxycarbide (SiOC). In this study, a slurry using a commercially available resin as the base material with additional modifiers was investigated to create a SiC slurry ready for pressureless sintering. The effects of photoinitiator, dispersant and a bimodal distribution of SiC particle sizes was studied using a design of experiments (DOE). A slurry with a bimodal distribution of 70 % coarse and 30 % fine SiC powder at 40 % solids loading by volume was prepared and successfully printed. Rheology measurements show the slurry to have viscoelastic shear thinning behavior below the recommended 1000 Pas necessary for printing. Printing parameters for the new material on a commercially available SLA printer were studied parametrically. The laser marking speeds found to print the slurry was 260 mm/s and 130 mm/s. A slurry and printing parameters were determined to produce a green part with a proposed debinding cycle.

Herd, Tien [ORNL]↗
DOE OSTI2023

CDB-AP: An application for coincidence Doppler broadening spectroscopy analysis

Coincidence Doppler Broadening (CDB) Positron Annihilation Spectroscopy (PAS) is a material analysis technique that can be used to non-destructively measure characteristics of structural defects in samples. Analyzing and comparing large datasets obtained using this technique, however, can be complicated and time intensive. The Coincidence Doppler Broadening Analysis Program (CDB-AP) is a graphical user interface that facilitates rapid analysis of many data files while using transparent processes. It is already used in three laboratories at Idaho National Laboratory and can be used in laboratories worldwide.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Pre-clinical studies of toxin-specific Nanobodies: Evidence of in vivo efficacy to prevent fatal disturbances provoked by scorpion envenoming

Scorpions represent a significant threat to humans and animals in various countries throughout the world. Recently, we introduced Nanobodies (Nbs) to combat more efficiently scorpion envenoming and demonstrated the performance of NbAahIF12 and NbAahII10 to neutralize scorpion toxins of Androctonus australis hector venom. A bispecific Nb construct (NbF12-10) comprising these two Nbs is far more protective than the classic Fab′{sub 2} based therapy and is the most efficient antivenom therapy against scorpion sting in preclinical studies. Now we investigate the biodistribution and pharmacokinetics of {sup 99m}Tc labeled Nbs by in vivo imaging in rodents and compared these data with those of the Fab′{sub 2} product (PAS). The pharmacodynamics of the Nbs was investigated in rats by in vivo echocardiography and it is shown that NbF12-10 prevents effectively the hemodynamic disturbances induced by a lethal dose of venom. Moreover, even a late injection of NbF12-10 restores the heart rate and brings the blood pressure to baseline values. Histology confirms that NbF12-10 prevents lung and heart lesions of treated mice after envenoming. In conjunction, in this preclinical study, we provide proof of concept that NbF12-10 prevents effectively the fatal disturbances induced by Androctonus venom, and that the Nanobody based therapeutic has a potential to substitute the classic Fab′{sub 2} based product as immunotherapeutic in scorpion envenoming. Further clinical study using larger cohorts of animals should be considered to confirm the full protecting potential of our NbF12-10. -- Highlights: ► Nanobody therapy prevents the hemodynamic disturbances induced by a lethal dose. ► Late injection of Nanobody restores hemodynamic parameters to baseline values. ► Nanobody therapy prevents lung and heart lesions of treated mice after envenoming. ► Labeled Nanobody and Fab’2 pharmacokinetics curves reach plateau in favour of Nanobody.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Mitochondrial-targeted aryl hydrocarbon receptor and the impact of 2,3,7,8-tetrachlorodibenzo-p-dioxin on cellular respiration and the mitochondrial proteome

The aryl hydrocarbon receptor (AHR) is a ligand-activated transcription factor within the Per-Arnt-Sim (PAS) domain superfamily. Exposure to the most potent AHR ligand, 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), is associated with various pathological effects including metabolic syndrome. While research over the last several years has demonstrated a role for oxidative stress and metabolic dysfunction in AHR-dependent TCDD-induced toxicity, the role of the mitochondria in this process has not been fully explored. Our previous research suggested that a portion of the cellular pool of AHR could be found in the mitochondria (mitoAHR). Using a protease protection assay with digitonin extraction, we have now shown that this mitoAHR is localized to the inter-membrane space (IMS) of the organelle. TCDD exposure induced a degradation of mitoAHR similar to that of cytosolic AHR. Furthermore, siRNA-mediated knockdown revealed that translocase of outer-mitochondrial membrane 20 (TOMM20) was involved in the import of AHR into the mitochondria. In addition, TCDD altered cellular respiration in an AHR-dependent manner to maintain respiratory efficiency as measured by oxygen consumption rate (OCR). Stable isotope labeling by amino acids in cell culture (SILAC) identified a battery of proteins within the mitochondrial proteome influenced by TCDD in an AHR-dependent manner. Among these, 17 proteins with fold changes ≥ 2 are associated with various metabolic pathways, suggesting a role of mitochondrial retrograde signaling in TCDD-mediated pathologies. Collectively, these studies suggest that mitoAHR is localized to the IMS and AHR-dependent TCDD-induced toxicity, including metabolic dysfunction, wasting syndrome, and hepatic steatosis, involves mitochondrial dysfunction. - Highlights: • The mitoAHR is localized in the mitochondrial intermembrane space. • TOMM20 participates in mitoAHR translocation. • AHR contributes to the maintenance of respiratory control ratio following TCDD exposure. • TCDD-induced AHR-dependent changes in the mitochondrial proteome are identified.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Control of Peptide Amphiphile Supramolecular Nanostructures by Isosteric Replacements

Supramolecular nanostructures with tunable properties can have applications in medicine, pharmacy, and biotechnology. In this work, we show that the self-assembly behavior of peptide amphiphiles (PAs) can be effectively tuned by replacing the carboxylic acids exposed to the aqueous media with isosteres, functionalities that share key physical or chemical properties with another chemical group. Transmission electron microscopy, atomic force microscopy, and small-angle X-ray scattering studies indicated that the nanostructure’s morphologies are responsive to the ionization states of the side chains, which are related to their pK a values. Circular dichroism studies revealed the effect of the isosteres on the internal arrangement of the nanostructures. The interactions between diverse surfaces and the nanostructures and the effect of salt concentration and temperature were assessed to further understand the properties of these self-assembled systems. These results indicate that isosteric replacements allow the pH control of supramolecular morphology by manipulating the pK a of the charged groups located on the nanostructure’s surface. Theoretical studies were performed to understand the morphological transitions that the nanostructures underwent in response to pH changes, suggesting that the transitions result from alterations in the Coulomb forces between PA molecules. Furthermore, this work provides a strategy for designing biomaterials that can maintain or change behaviors based on the pH differences found within cells and tissues.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Capturing Correlation Effects in Positron Binding to Atoms and Molecules

A major challenge in contemporary electronic structure theory involves the development of methods to describe in a balanced manner the contribution of correlation effects to energy differences. This challenge can be even greater for multicomponent systems containing more than one type of quantum particle. In the present work, we describe a flexible code for carrying out self-consistent field and configuration interaction (CI) calculations on multicomponent systems and use it to generate trial wave functions for use in diffusion Monte Carlo (DMC) calculations of the positron affinity of Be, Be 2 , Be 4 , Mg, CS 2 , and benzene. The resulting positron affinities (PAs) are in good agreement with the best values from the literature.

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

Modeling Interactions within and between Peptide Amphiphile Supramolecular Filaments

Many peptides are able to self-assemble into one-dimensional (1D) nanostructures, such as cylindrical fibers or ribbons of variable widths, but the relationship between the morphology of 1D objects and their molecular structure is not well understood. Here, we use coarse-grained molecular dynamics (CG-MD) simulations to study the nanostructures formed by self-assembly of different peptide amphiphiles (PAs). The results show that ribbons are hierarchical superstructures formed by laterally assembled cylindrical fibers. Simulations starting from bilayer structures demonstrate the formation of filaments, whereas other simulations starting from filaments indicate varying degrees of interaction among them depending on chemical structure. These interactions are verified by observations using atomic force microscopy of the various systems. The interfilament interactions are predicted to be strongest in supramolecular assemblies that display hydrophilic groups on their surfaces, while those with hydrophobic ones are predicted to interact more weakly as confirmed by viscosity measurements. The simulations also suggest that peptide amphiphiles with hydrophobic termini bend to reduce their interfacial energy with water, which may explain why these systems do not collapse into superstructures of bundled filaments. The simulations suggest that future experiments will need to address mechanistic questions about the self-assembly of these systems into hierarchical structures, namely, the preformation of interactive filaments vs equilibration of large assemblies into superstructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗