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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Layer-by-Layer Organic Solar Cells Enabled by 1,3,4-Selenadiazole-Containing Crystalline Small Molecule with Double-Fibril Network Morphology

A double-fibril network of the photoactive layer morphology is recognized as an ideal structure facilitating exciton diffusion and charge carrier transport for high-performance organic solar cells (OSCs). However, in the layer-by-layer processed OSCs (LbL-OSCs), polymer donors and small molecule acceptors (SMAs) are separately deposited, and it is challenging to realize a fibril network of pure SMAs with the absence of tight interchain entanglement as polymers. Here, in this work, crystalline small molecule donors (SMDs), named TDZ-3TR and SeDZ-3TR, were designed and introduced into the L8-BO acceptor solution, forcing the phase separation and molecular fibrilization. SeDZ-3TR showed higher crystallinity and lower miscibility with L8-BO acceptor than TDZ-3TR, enabling more driving force to favor the phase separation and better molecular fibrilization of L8-BO. On the other hand, two donor polymers of PM6 and D18 with different fibril widths and lengths were put together to optimize the fibril network of the donor layer. The simultaneously optimization of the acceptor and donor layers resulted in a more ideal double-fibril network of the photoactive layer and an impressive power conversion efficiency (PCE) of 19.38 % in LbL-OSCs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Distinct Bimetallic Cooperativity Among Water Reduction Catalysts Containing [Co III Co III ], [Ni II Ni II ], and [Zn II Zn II ] Cores

We report three binuclear species [LCo III 2 (μ-Pz) 2 ](ClO 4 ) 3 (1), [LNi II 2 (CH 3 OH) 2 Cl 2 ]ClO 4 (2), and [LZn II 2 Cl 2 ]PF 6 (3) supported by the deprotonated form of the ligand 2,6-bis[bis(2-pyridylmethyl) amino-methyl]-4-methylphenol were synthesized, structurally characterized as solids and in solution, and had their electrochemical and spectroscopic behavior established. Species 1–3 had their water reduction ability studied aiming to interrogate the possible cooperative catalytic activity between two neighboring metal centers. Species 1 and 2 reduced H 2 O to H 2 effectively at an applied potential of -1.6 V Ag/AgCl , yielding turnover numbers of 2,820 and 2,290, respectively, after 30 minutes. Species 3 lacked activity and was used as a negative control to eliminate the possibility of ligand-based catalysis. Pre- and post-catalytic data gave evidence of the molecular nature of the process within the timeframe of the experiments. Species 1 showed structural, rather than electronic cooperativity, while species 2 displayed no obvious cooperativity. DFT methods complemented the experimental results determining plausible mechanisms.

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

ThH 5 : An Actinide–Containing Superhalogen Molecule

Thorium and its compounds have been widely investigated as important nuclear materials. Previous research focused on the potential use of thorium hydrides, such as ThH 2 , ThH 4 , and Th 4 H 15 , as nuclear fuels. Here, we report studies of the anion, ThH 5 , by anion photoelectron spectroscopy and computations. The resulting experimental and theoretical vertical detachment energies (VDE) for ThH 5 are 4.09 eV and 4.11 eV, respectively. These values and the agreement between theory and experiment facilitated the characterization of the structure of the ThH 5 anion and showed its neutral counterpart, ThH 5 to be a superhalogen. ThH 5 , which exhibits a C 4v structure with five Th–H single bonds, possesses the largest known H/M ratio among the actinide elements, M. Here, the adaptive natural density partitioning (AdNDP) method was used to further analyze the chemical bonding of ThH 5 – and to confirm the existence of five Th–H single bonds in the ThH 5 – molecular anion.

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

Synthesis, Structural Characterization and Chemical Bonding of Sr 7 Li 6 Sn 12 and its Quaternary Derivatives with Eu and Alkaline Earth Metal (Mg, Ca, Ba) Substitutions. A Tale of Seven Li‐Containing Stannides and Two Complex Crystal Structures

In this paper, we discuss the synthesis and the structural characterization of the new ternary compound Sr 7 Li 6 Sn 12 and its six quaternary derivatives, where alkaline earth metals (Ca, Mg, Ba) and the rare earth metal Eu are substituted, yielding crystalline phases of monoclinic or orthorhombic symmetry. The title compounds were synthesized via high‐temperature solid‐state reactions of the corresponding elements. The crystal structures were determined by single‐crystal X‐ray diffraction methods. The (Sr,Ca) 7 Li 6 Sn 12 and Eu 7 (Mg,Li) 6 Sn 12 phases represent a new structure type (space group P 2/ m , No. 10) while Sr 7 Li 6 Sn 12 and the rest of the title phases crystallize in the orthorhombic base‐centered space group Cmmm (No. 65) which is similar to the Eu 7 Li 8– x Sn 10+ x ( x ≈ 2.0) phase with the Ce 7 Li 8 Ge 10 structure type (Pearson code oC 50). Careful examination of the resulting structures shows intricate disordering between Li and Sn atoms, which is governed by the total number of valence electrons. The discussion of experimental results is also supported by DFT electronic structure calculations.

Osman, Hussien H.↗
DOE OSTI2022

Lithium-Ion Mobility in Layered Oxide Li 2 (La 0.75 Li 0.25 )(Ta 1.5 Ti 0.5 )O 7 Containing Lithium on both Intra and Inter‐Stack Positions

With the aid of neutron diffraction and electrochemical impedance spectroscopy, we have demonstrated the effect of the increase in lithium concentration and distribution on Li-ion conductivity. This has been done through the synthesis of a layered oxide Li 2 (La 0.75 Li 0.25 )(Ta 1.5 Ti 0.5 )O 7 , with the so-called Ruddlesden-Popper type structure, where bilayer stacks of (Ta/Ti)O 6 octahedra are separated by lithium ions, located in inter-stack spaces. There are also intra-stack spaces that are occupied by a mixture of La and Li, as confirmed by neutron diffraction. The distribution of lithium over both inter- and intra-stack positions leads to the enhancement of Li-ion conductivity in Li 2 (La 0.75 Li 0.25 )(Ta 1.5 Ti 0.5 )O 7 compared to Li 2 La(TaTi)O 7 , which has a lower concentration of lithium ions, located only in inter-stack spaces. Furthermore, the analyses of real and imaginary components of electrochemical impedance data confirm the enhanced mobility of ions in Li 2 (La 0.75 Li 0.25 )(Ta 1.5 Ti 0.5 )O 7 . While the Li-ion conductivity needs further improvement for practical applications, the success of the strategy implemented in this work offers a useful methodology for the design of layered ionic conductors.

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

Comparing π‐complexation capabilities of ionic liquids containing silver(I) and copper(I) ions by headspace single drop microextraction in combination with high‐performance liquid chromatography

Selective π‐complexation capabilities of silver(I) and copper(I) ions can be effectively facilitated in ionic liquids. To understand the effects of environmental factors that influence the π‐complexation of these metal ions with analytes, techniques that employ small volumes of ionic liquid that can be readily analyzed are desired. In this study, headspace single drop microextraction coupled with HPLC is used to investigate a diverse set of environmental factors on the metal ion‐mediated complexation with aromatic compounds in ionic liquid media. Silver(I) and copper(I) bis[(trifluoromethyl)sulfonyl]imide salts were both studied by dissolving them in the 1‐decyl‐3‐methylimidazolium bis[(trifluoromethyl)sulfonyl]imide ionic liquid and employing the mixture as extraction media for aromatic compounds. Water and acetonitrile within the sample solution were observed to interfere with the complexation of silver(I) ions and aromatic compounds, while ethylene glycol and triethylene glycol did not. The temperature and extraction times were optimized to fully facilitate the π‐complexation capabilities of metal ions in ionic liquid media. Partition coefficients between the sample headspace and metal ion were determined using a three‐phase equilibria model. Although no discernable difference in analyte partitioning between the headspace and ionic liquid solvent was observed, analyte partition coefficients to silver(I) ion tended to be greater compared to copper(I) ion.

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

Dredged sediments contain potentially beneficial microorganisms for agriculture and little harmful cyanobacteria

Soils worldwide are degrading, raising concerns about our ability to feed the growing global population. Soil amendments that can alleviate degradation are gaining attention. The application of sediments dredged from waterways to agricultural fields has increasing promise as a means for improving degraded soils. However, herbaceous plant species may have difficulty establishing on dredged material because of low nutrient availability, inhibitory levels of toxins, unsuitable moisture conditions and lack of microorganisms capable of ameliorating these characteristics. To counteract these issues, we sought to understand if the use of a cover crop would increase the abundance, diversity and function of beneficial soil microorganisms compared to harmful microorganisms in dredged sediments. We collected soil samples from two 100% dredged sediment plots, one where winter cereal rye (Secale cereal) was grown as a winter cover crop and one left fallow over the winter, followed by traditional corn (Zea mays) planting. We sampled both plots three times during the growing season: before cover crop application, following cover crop application but before corn planting and following final corn harvest. We then used high-throughput sequencing to identify the bacterial and fungal communities present in the samples. Our data show that cover crop application did not alter the microbial community in these plots. However, sampling time decreased species diversity and altered the composition of both fungal and bacterial communities recovered from these plots. Across both plots, microorganisms associated with carbon cycling were more abundant than those associated with harmful effects, including microcystin-producing cyanobacteria, which were an extremely small portion of the overall community. Our work suggests that dredged sediments have the potential to improve soil function through the addition of microorganisms associated with nutrient cycling, but a cover crop is not necessary to incur these benefits.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Sensitization and Mechanical Response of Cu‐Containing Steel Rods

The iron and steel manufacturing sector significantly adds to global greenhouse gas emissions, caused primarily by the carbothermic reduction of iron ore. Recycling scrap steel offers an effective decarbonization strategy but introduces impurities like copper (Cu) that can negatively impact mechanical properties. This study investigates the effects of Cu content and heat treatment on the mechanical performance and sensitization of steel wire rods for tire manufacturing. Steel rods with 0.04 and 0.21 wt% Cu are heated to 1050 or 1200 °C, then air quenched, or furnace cooled. Tensile testing coupled with microscopic analysis is used to evaluate mechanical properties and assess the sensitization effects. Higher Cu content leads to larger sensitized zones with increased Cu precipitation along grain boundaries. Ductility and toughness, crucial for wire drawability, are found to be reduced, despite higher ultimate strength. Slower furnace cooling is seen to result in smaller sensitized zones compared to air quenching, suggesting a pivotal role of cooling rate in sensitization control. The findings provide insights into optimize heat treatment parameters and Cu content limits, balancing mechanical performance and maintaining drawability for enhanced scrap steel recycling in tire production.

copper↗
DOE OSTI2020

Measurement of the top quark pair production cross section in dilepton final states containing one $\tau$ lepton in pp collisions at $\sqrt{s}=$ 13 TeV

The cross section of top quark pair production is measured in the $\mathrm{t\bar{t}}\to (\ell\nu_{\ell})(\tau_\mathrm{h}\nu_{\tau})\mathrm{b\bar{b}}$ final state, where $\tau_\mathrm{h}$ refers to the hadronic decays of the $\tau$ lepton, and $\ell$ is either an electron or a muon. The data sample corresponds to an integrated luminosity of 35.9 fb$^{-1}$ collected in proton-proton collisions at $\sqrt{s}=$ 13 TeV with the CMS detector. The measured cross section is $\sigma_{\mathrm{t\bar{t}}} =$ 781 $\pm$ 7 (stat) $\pm$ 62 (syst) $\pm$ 20 (lum) pb, and the ratio of the partial width $\Gamma($t$\to\tau\nu_{\tau}$b) to the total decay width of the top quark is measured to be 0.1050 $\pm$ 0.0009 (stat) $\pm$ 0.0071 (syst). This is the first measurement of the $\mathrm{t\bar{t}}$ production cross section in proton-proton collisions at $\sqrt{s}=$ 13 TeV that explicitly includes $\tau$ leptons. The ratio of the cross sections in the $\ell\tau_\mathrm{h}$ and $\ell\ell$ final states yields a value $R_{\ell\tau_\mathrm{h}/\ell\ell}=$ 0.973 $\pm$ 0.009 (stat) $\pm$ 0.066 (syst), consistent with lepton universality.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

A search for R-parity-violating supersymmetry in final states containing many jets in pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search for R-parity-violating supersymmetry in final states with high jet multiplicity is presented. The search uses 140 fb –1 of proton-proton collision data at $\sqrt{s}$ = 13 TeV collected by the ATLAS experiment during Run 2 of the Large Hadron Collider. The results are interpreted in the context of R-parity-violating supersymmetry models that feature prompt gluino-pair production decaying directly to three jets each or decaying to two jets and a neutralino which subsequently decays promptly to three jets. No significant excess over the Standard Model expectation is observed and exclusion limits at the 95% confidence level are extracted. Gluinos with masses up to 1800 GeV are excluded when decaying directly to three jets. In the cascade scenario, gluinos with masses up to 2340 GeV are excluded for a neutralino with mass up to 1250 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Developing a system for in vivo imaging of maize roots containing iodinated contrast media in soil using synchrotron XCT and XRF

We sought to develop a novel experimental system which enabled application of iodinated contrast media to in vivo plant roots intact in soil and was compatible with time-resolved synchrotron X-ray computed tomography imaging. The system was developed to overcome issues of low contrast to noise within X-ray computed tomography images of plant roots and soil environments, the latter of which can complicate image processing and result in the loss of anatomical information. To demonstrate the efficacy of the system we employ the novel use of both synchrotron X-ray computed tomography and synchrotron X-ray fluorescence mapping to capture the translocation of the contrast media through root vasculature into the leaves. With the application of contrast media we identify fluid flow in root vasculature and visualise anatomical features, which are otherwise often only observable in ex vivo microscopy, including: the xylem, metaxylem, pith, fibres in aerenchyma and leaf venation. We are also able to observe interactions between aerenchyma cross sectional area and solute transport in the root vasculature with depth. Our novel system was capable of successfully delivering sufficient contrast media into root and leaf tissues such that anatomical features could be visualised and internal fluid transport observed. We propose that our system could be used in future to study internal plant transport mechanisms and parameterise models for fluid flow in plants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Ca2+ Effects on Fe(II) Interactions with Mn-Binding Sites in Mn-Depleted Oxygen-Evolving Complexes of Photosystem II and on Fe Replacement of Mn in Mn-Containing, Ca-Depleted Complexes

Fe(II) cations bind with high efficiency and specificity at the high-affinity (HA), Mn-binding site (termed the “blocking effect” since Fe blocks further electron donation to the site) of the oxygen-evolving complex (OEC) in Mn-depleted, photosystem II (PSII) membrane fragments (Semin et al. in Biochemistry 41:5854, 2002). Furthermore, Fe(II) cations can substitute for 1 or 2Mn cations (pH dependent) in Ca-depleted PSII membranes (Semin et al. in Journal of Bioenergetics and Biomembranes 48:227, 2016; Semin et al. in Journal of Photochemistry and Photobiology B 178:192, 2018). In the current study, we examined the effect of Ca2+ cations on the interaction of Fe(II) ions with Mn-depleted [PSII(-Mn)] and Ca-depleted [PSII(-Ca)] photosystem II membranes. We found that Ca2+ cations (about 50 mM) inhibit the light-dependent oxidation of Fe(II) (5 µM) by about 25% in PSII(-Mn) membranes, whereas inhibition of the blocking process is greater at about 40%. Blocking of the HA site by Fe cations also decreases the rate of charge recombination between QA- and YZ•+ from t1/2?=?30 ms to 46 ms. However, Ca2+ does not affect the rate during the blocking process. An Fe(II) cation (20 µM) replaces 1Mn cation in the Mn4CaO5 catalytic cluster of PSII(-Ca) membranes at pH 5.7 but 2 Mn cations at pH 6.5. In the presence of Ca2+ (10 mM) during the substitution process, Fe(II) is not able to extract Mn at pH 5.7 and extracts only 1Mn at pH 6.5 (instead of two without Ca2+). Measurements of fluorescence induction kinetics support these observations. Inhibition of Mn substitution with Fe(II) cations in the OEC only occurs with Ca2+ and Sr2+ cations, which are also able to restore oxygen evolution in PSII(-Ca) samples. Nonactive cations like La3+, Ni2+, Cd2+, and Mg2+ have no influence on the replacement of Mn with Fe. These results show that the location and/or ligand composition of one Mn cation in the Mn4CaO5 cluster is strongly affected by calcium depletion or rebinding and that bound calcium affects the redox potential of the extractable Mn4 cation in the OEC, making it resistant to reduction.

calcium↗
DOE OSTI2024

Solid State Reduction Driven Synthesis of Mn Containing Multi-principal Component Alloys

In recent years, high entropy alloys (HEAs), also known as multi-principal component alloys (MPCAs) have emerged as a new and exciting class of materials. This paper reports on the solid state reduction synthesis of a series of CoFeNiMn-based MPCA compositions, starting from a mixture of the corresponding oxides. One of the aims of the study was to test whether the degree of reduction of MnO, a highly stable oxide, could be enhanced by tailoring the alloy composition. Specifically, the influence of Ni content was studied because Ni exhibits a significant negative enthalpy of mixing with Mn. High purity precursor powders of Co(OH) 2 , Fe 2 O 3 , MnO 2 , and NiO were milled and mixed using standard ceramic processing methods. Here, the nominal sample compositions (assuming complete oxide reduction) were (CoFeMn) x Ni (1-x) , for x = 0, 0.083, 0.166, and 0.25. The oxide samples were subjected to a series of isothermal reduction anneals in flowing 3 pct H 2 –Ar at 1100 °C. The resulting microstructures were characterized using scanning electron microscopy (SEM), X-ray energy dispersive spectroscopy (EDS) and X-ray diffraction (XRD). The composition of the resulting MPCAs was determined quantitatively using wavelength dispersive spectroscopy (WDS) in the electron microprobe. The study revealed that for each of the initial oxide compositions studied, it was possible to achieve an MPCA with ~ 25 at. pct Mn. These results were found to be consistent with the predictions of a thermodynamic model whereby a negative enthalpy of mixing (ΔH mix ), combined with a contribution from configurational entropy, can offset a positive free energy of reduction (ΔG red ). The incorporation of vibrational entropy into first principles calculations was found to have a significant effect on the predicted crystal structure of the MPCAs.

36 MATERIALS SCIENCE↗