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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Structural origin of size effect on piezoelectric performance of Pb(Zr,Ti)O 3

Grain size effect plays a vital role in piezoelectric performance from both scientific and technological view. However, the underlying structural mechanism related to grain size is still unclear. In the present study, the structural mechanism of grain size effect on piezoelectric performance has been revealed in the prototype Pb(Zr, Ti)O 3 system by using in-situ synchrotron X-ray diffraction. The miniaturization of grain size tends to favor the appearance of higher symmetric tetragonal phase, while a single monoclinic phase is determined in the coarse-grained ceramics. The direct structural evidence reveals that both tetragonal and monoclinic phases in the fine-grained ceramics are less sensitive to the electric field, corresponding to the inferior piezoelectric performance, while the single monoclinic phase in the coarse-grained ceramics is more active to be driven by the electric field, generating good piezoelectric behavior. Both domain switching ability and lattice strain are suppressed with decreasing grain size, which directly leads to the deterioration in piezoelectric performance. In conclusion, the current results will benefit the structural understanding of the size effect of piezoelectric and other related systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Varying Contributions of Drivers to the Relationship Between Canopy Photosynthesis and Far‐Red Sun‐Induced Fluorescence for Two Maize Sites at Different Temporal Scales

Abstract Sun‐induced fluorescence (SIF) has been found to be strongly correlated with gross primary production (GPP) in a quasi‐linear pattern at the scales beyond leaves. However, the causes of the GPP:SIF relationship deviating from a linear pattern remain unclear. In the current study conducted at two maize sites in Nebraska in 2017 summer growing season, we investigated the relationship between GPP and SIF at 760 nm (F 760 ) at two temporal scales and quantified the contributions of incoming photosynthetically active radiation (PAR in ), fraction of absorbed PAR (fPAR), light use efficiency (LUE), and F 760 yield (F 760,y , defined as F 760 /(PAR in ×fPAR)) to GPP and F 760 variabilities to further understand the linearity and deviations in the GPP:F 760 relationship. We found the following: (1) For individual growth stages when canopy structure and chlorophyll content were stable, GPP and F 760 were strongly controlled by PAR in , while LUE and F 760,y had much lower contributions to the GPP:F 760 relationship; during this period, LUE and F 760,y had either a slightly negative or no clear relationship, which explained some deviations in the GPP:SIF relationship. (2) At the seasonal scale, the contribution of LUE to GPP variability as well as the contribution of F 760,y to F 760 variability increased and was comparable to the contribution of PAR in ; the LUE:F 760,y relationship showed a strong linear relationship, which strengthened the linear GPP:F 760 relationship. Both maize sites showed similar patterns. A framework was applied to estimate LUE at individual stages and as a result, significantly improved the GPP estimation, thus enhancing the SIF potential for inferring photosynthesis.

Miao, Guofang↗
DOE OSTI2024

Evidence for flare-accelerated particles in large scale loops in the behind-the-limb gamma-ray solar flare of September 29, 2022

We report on the detection of the gamma-ray emission above 100 MeV from the solar flare of September 29, 2022, by Fermi LAT with simultaneous coverage in HXR by Solar Orbiter STIX. The Solar Orbiter-Earth separation was 178° at the time of the flare as seen from Earth, with Solar Orbiter observing the east limb. Based on STIX imaging, the flare was located 16° behind the eastern limb as seen from Earth. The STIX and GBM non-thermal emission and the LAT emission above 100 MeV all show similarly shaped time profiles, and the Fermi profiles peaked only 20 s after the STIX signal from the main flare site, setting this flare apart from all the other occulted flares observed by Fermi LAT. The radio spectral imaging based on the Nançay Radioheliograph and ORFEES spectrograph reveal geometries consistent with a magnetic structure that connects the parent active region behind the limb to the visible disk. We studied the basic characteristics of the gamma-ray time profile, in particular, the rise and decay times and the time delay between the gamma-ray and HXR peak fluxes. We compared the characteristics of this event with those of four Fermi LAT behind-the-limb flares and with an on-disk event and found that this event is strikingly similar to the impulsive on-disk flare. Based on multiwavelength observations, we find that the gamma-ray emission above 100 MeV originated from ions accelerated in the parent active region behind the limb and was transported to the visible disk via a large magnetic structure connected to the parent active region behind the limb. Our results strongly suggest that the source of the emission above 100 MeV from the September 29, 2022 flare cannot be the CME-driven shock.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Structural, magnetic, and electronic evolution of the spin-ladder system BaFe 2 S 3-x Se x with isoelectronic substitution

We reWe report experimental studies of a series of BaF e 2 S 3 - x Se x ( 0 ≤ $x$ ≤ 3 ) single crystals and powder specimens using x-ray diffraction, neutron-diffraction, muon-spin-relaxation, and electrical transport measurements. A structural transformation from $C$ $mcm$ ( BaFe 2 Se 3 ) to $P$ $nma$ ( BaFe 2 Se 3 ) was identified around $x$ = 0.7 - 1 . Neutron-diffraction measurements on the samples with $x$ = 0.2, 0.4, and 0.7 reveal that the Néel temperature of the stripe antiferromagnetic order is gradually suppressed from ~120 to 85 K, while the magnitude of the ordered Fe 2+ moments shows very little variation. Similarly, the block antiferromagnetic order in BaFe 2 Se 3 remains robust for 1.5 ≤ $x$ ≤ 3 with negligible variation in the ordered moment and a slight decrease of the Néel temperature from 250 K ( $x$ = 3 ) to 225 K ( $x$ = 1.5 ). The sample with $x$ = 1 near the $C$ $mcm$ and $P$ $nma$ border shows coexisting, two-dimensional, short-range stripe- and block-type antiferromagnetic correlations. The system remains insulating for all $x$ , but the thermal activation gap shows an abrupt increase when traversing the boundary from the $C$ $mcm$ stripe phase to the $P$ $nma$ block phase. The results demonstrate that the crystal structure, magnetic order, and electronic properties are strongly coupled in the BaFe 2 S 3-x Se x system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Regulation of Energy and Mass Transport in a Hydrogen-Bonded Framework for Visible-Light-Driven CO2 Reduction in Water

Photoenzymatic reduction of CO2 to formate is a promising strategy for carbon valorization, yet its efficiency is still limited by inefficient energy and mass transport. Here, we design a series of isostructural hydrogen-bonded organic frameworks (HOFs) that establish confinement effects to promote photocatalytic NADH regeneration and the subsequent NADH-dependent enzymatic CO2-to-formate reduction. We demonstrate that spatial confinement within the framework channels localizes exciton migration to nanoscale domains and promotes interfacial dissociation. Additionally, Rh-induced electronic-structure modulation enables ultrafast electron transfer, while the intrinsic hydrogen-bond network furnishes directional proton conduction to NAD+. These synergistic regulations afford a photocatalytic NADH regeneration efficiency of 99.8% with a record apparent quantum efficiency of 32.8%, and drive formate production at a rate of 3020 μmol g-1 h-1 with 100% selectivity─the highest rate reported to date for all light-driven systems in water. The HOF-based catalyst retains 86.3% of its initial activity over five cycles, highlighting its robustness. This work offers mechanistic insight into how microenvironment engineering within HOF architectures regulates energy and mass transport in photoenzymatic catalysis, paving the way for the rational design of advanced hybrid catalytic systems.

Xu, Jiaxing↗
DOE OSTI2024

Improved charge extraction in inverted perovskite solar cells with dual-site-binding ligands

Inverted (pin) perovskite solar cells (PSCs) afford improved operating stability in comparison to their nip counterparts but have lagged in power conversion efficiency (PCE). The energetic losses responsible for this PCE deficit in pin PSCs occur primarily at the interfaces between the perovskite and the charge-transport layers. Additive and surface treatments that use passivating ligands usually bind to a single active binding site: This dense packing of electrically resistive passivants perpendicular to the surface may limit the fill factor in pin PSCs. We identified ligands that bind two neighboring lead(II) ion (Pb 2+ ) defect sites in a planar ligand orientation on the perovskite. We fabricated pin PSCs and report a certified quasi–steady state PCE of 26.15 and 24.74% for 0.05– and 1.04–square centimeter illuminated areas, respectively. The devices retain 95% of their initial PCE after 1200 hours of continuous 1 sun maximum power point operation at 65°C.

Science & Technology - Other Topics↗
DOE OSTI2023

Observing ion diffusion and reciprocating hopping motion in water

When an ionic crystal dissolves in solvent, the positive and negative ions associated with solvent molecules release from the crystal. However, the existing form, interaction, and dynamics of ions in real solution are poorly understood because of the substantial experimental challenge. We observed the diffusion and aggregation of polyoxometalate (POM) ions in water by using liquid phase transmission electron microscopy. Real-time observation reveals an unexpected local reciprocating hopping motion of the ions in water, which may be caused by the short-range polymerized bridge of water molecules. We find that ion oligomers, existing as highly active clusters, undergo frequent splitting, aggregation, and rearrangement in dilute solution. The formation and dissociation of ion oligomers indicate a weak counterion-mediated interaction. Furthermore, POM ions with tetrahedral geometry show directional interaction compared with spherical ions, which presents structure-dependent dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Performance Assessment for the Disposal of Low-Level Waste in the 200 West Area Burial Grounds (Annual Summary Report - FY 23)

This annual review provides the projected dose estimates of radionuclide inventories disposed in the 200 West Area Low-Level Waste Burial Grounds (LLBGs) since September 26, 1988. All the trenches in these burial grounds except two have remained inactive since 2005. The only active trenches that continue to receive low-level and mixed low-level waste are Trenches 31 and 34 that are located in the southern portion of the 218-W-5 Burial Ground. During this reporting period (fiscal year 2023, from October 1, 2022, through September 30, 2023), waste was disposed in these two trenches.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Effects of Cinnamomum camphora coppice planting on soil fertility, microbial community structure and enzyme activity in subtropical China

Cinnamomum camphora ( C. camphora ) is a broad-leaved evergreen tree cultivated in subtropical China. Currently, the use of C. camphora clonal cuttings for coppice management has become popular. However, the effects of C. camphora coppice planting on soil abiotic and biotic variances remained unclear. In this study, we collected soil from three points in the seven-year C. camphora coppice planting land: under the tree canopy (P15), between trees (P50), and abandoned land (Control) to investigate the effects of C. camphora coppice planting on soil fertility, microbial community structure and enzyme activity. The results revealed that C. camphora coppice planting significantly increased soil fertility in the point under the tree canopy (P15) and point between trees (P50), and P15 had more significant effects than P50. Meanwhile, in P15 and P50, soil bacterial, fungal alpha-diversity were improved and microbial community structures were also changed. And the changes of soil organic carbon and total nitrogen promote the transformation of soil bacterial, fungal community structures, respectively. In addition, C. camphora coppice planting significantly ( p < 0.05) increased soil urease (UE), polyphenol oxidase, and peroxidase activities, while significantly decreased soil ACP activity. This study demonstrated that the C. camphora coppice planting could improve soil fertility in subtropical China, which promoted the transformation of soil microbial community from oligotrophs ( K -strategist) to copiotrophs ( r -strategist). Thus, this work can provide a theoretical basis for soil nutrient variation and productive management of C. camphora coppice plantation in subtropical China.

Sun, Luyuan↗
DOE OSTI2024

High–Energy Earth–Abundant Cathodes with Enhanced Cationic/Anionic Redox for Sustainable and Long–Lasting Na–Ion Batteries

Layered iron/manganese-based oxides are a class of promising cathode materials for sustainable batteries due to their high energy densities and earth abundance. However, the stabilization of cationic and anionic redox reactions in these cathodes during cycling at high voltage remain elusive. Here, an electrochemically/thermally stable P2-Na 0.67 Fe 0.3 Mn 0.5 Mg 0.1 Ti 0.1 O 2 cathode material with zero critical elements is designed for sodium-ion batteries (NIBs) to realize a highly reversible capacity of ≈210 mAh g –1 at 20 mA g –1 and good cycling stability with a capacity retention of 74% after 300 cycles at 200 mA g –1 , even when operated with a high charge cut-off voltage of 4.5 V versus sodium metal. Combining a suite of cutting-edge characterizations and computational modeling, it is shown that Mg/Ti co-doping leads to stabilized surface/bulk structure at high voltage and high temperature, and more importantly, enhances cationic/anionic redox reaction reversibility over extended cycles with the suppression of other undesired oxygen activities. This work fundamentally deepens the failure mechanism of Fe/Mn-based layered cathodes and highlights the importance of dopant engineering to achieve high-energy and earth-abundant cathode material for sustainable and long-lasting NIBs.

25 ENERGY STORAGE↗
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

Discovery of Novel Rhizoctonia solani DHFR Inhibitors as Fungicides Using Virtual Screening

Dihydrofolate reductase (DHFR) is an essential enzyme in the folate pathway and has been recognized as a well-known target for antibacterial and antifungal drugs. We discovered eight compounds from the ZINC database using virtual screening to inhibit Rhizoctonia solani (R. solani), a fungal pathogen in crops. These compounds were evaluated with in vitro assays for enzymatic and antifungal activity. Among these, compound Hit8 is the most active R. solani DHFR inhibitor, with the IC 50 of 10.2 μM. The selectivity of inhibition is 22.3 against human DHFR with the IC 50 of 227.7 μM. Moreover, Hit8 has higher antifungal activity against R. solani (EC 50 of 38.2 mg L –1 ) compared with validamycin A (EC 50 of 67.6 mg L –1 ), a well-documented fungicide. These results suggest that Hit8 may be a potential fungicide. Finally, our study exemplifies a computer-aided method to discover novel inhibitors that could target plant pathogenic fungi.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Glass-fiber-reinforced polymeric film as an efficient protecting layer for stable Li metal electrodes

With numerous reports on protecting films for stable lithium (Li) metal electrodes, the key attributes for how to construct these efficient layers have rarely been fully investigated. Here, we report a rationally designed hybrid protective layer (HPL) with each component aligning with one key attribute; i.e., cross-linked poly(dimethylsiloxane) (PDMS) enhances flexibility, polyethylene glycol (PEG) provides homogeneous ion-conducting channels, and glass fiber (GF) affords mechanical robustness. A significant improvement of the electrochemical performance of HPL-modified electrodes can be achieved in Li/HPL@Cu half cells, HPL@Li/HPL@Li symmetric cells, and HPL@Li/LiFePO 4 full cells. Even with an industrial standard LiFePO 4 cathode (96.8 wt % active material), the assembled cell still exhibits a capacity retention of 90% after 100 cycles at 1 C. More importantly, the functionality of each component has been studied comprehensively via electrochemical and physical experiments and simulations, which will provide useful guidance on how to construct efficient protective layers for next-generation energy storage devices.

25 ENERGY STORAGE↗
DOE OSTI2021

Characterization of a Sulfonated Poly(Ionic Liquid) Block Copolymer as an Ionomer for Proton Exchange Membrane Fuel Cells using Rotating Disk Electrode

Ionic liquid (IL) additives to both traditional and advanced oxygen reduction reaction (ORR) electrocatalysts have yielded remarkable improvements in catalyst performance and durability. However, incorporating ILs or IL-modified catalysts into the electrodes of a proton exchange membrane fuel cell (PEMFC) membrane electrode assembly (MEA) has proven to be challenging. Sulfonated poly(ionic liquid) block copolymers (S-PILBCP) present an opportunity to incorporate IL functionality directly into the ionomer, orthogonal to protonic conductivity. Here, we use a rotating disc electrode (RDE) to characterize the interface between a S-PILBCP and Pt catalyst in comparison to Nafion. Catalyst thin films prepared with S-PILBCP show an 80% improvement in the ORR activity over those containing Nafion. Thin films of S-PILBCP also show a significantly reduced degree of poisoning sulfonate adsorption on a Pt(111) surface in comparison to Nafion. Furthermore, these half-cell results provide useful insights that help to highlight the source of the impact of the S-PILBCP on PEMFC MEA performance.

25 ENERGY STORAGE↗
DOE OSTI2021

Ultrathin platinum nanowire based electrodes for high-efficiency hydrogen generation in practical electrolyzer cells

Significant reduction of noble metal catalyst loading and simplification of electrode fabrication are urgently needed in order to lower the cost of proton exchange membrane electrolyzer cells (PEMECs) for large-scale hydrogen production. Herein, we report an integrated electrode design comprising in-situ grown platinum nanowires (PtNW) on ultrathin titanium liquid/gas diffusion layers (LGDLs) via a cost-effective and green chemical synthesis approach. The ultrathin integrated PtNW electrodes showed a low cell voltage of 1.643 V and high efficiency of 90.08% at 1000 mA cm -2 using about 15 times lower catalyst loadings than a conventional catalyst-coated membrane in PEMEC tests. Ex-situ electrochemical characterizations and microscale visualizations further reveal that PtNW electrodes display highly efficient hydrogen evolution reactions and excellent electrode durability due to high active surface area, favorable bubble detachment, and structural stability. This work provides new insights into catalyst layer design and facile ultrathin electrode fabrication for more compact and low-cost PEM electrolyzers, fuel cells and other systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The Encounter of the Parker Solar Probe and a Comet-like Object Near the Sun: Model Predictions and Measurements

The Parker Solar Probe (PSP) aims to explore the nascent solar wind close to the Sun. Meanwhile, PSP is also expected to encounter small objects like comets and asteroids. Here, we survey the ephemerides to find the chance of a recent encounter and then model the interaction between released dusty plasmas and solar wind plasmas. On 2019 September 2, a comet-like object, the 322P/Solar and Heliosphere Observatory, just passed its perihelion flying to a heliocentric distance of 0.12 au and swept by PSP at a relative distance as close as 0.025 au. We present the dynamics of the dust particles released from 322P, forming a curved dust tail. Along the path of PSP in the simulated inner heliosphere, the states of plasma and magnetic field are sampled and illustrated, with the magnetic field sequences from simulation results being compared directly with the in situ measurements from PSP. Through the comparison, we suggest that 322P might be at a deficient activity level releasing limited dusty plasmas on its way to becoming a "rock comet." We also present images of solar wind streamers as recorded by the Wide-field Imager for Solar Probe Plus, showing an indication of dust bombardment for the images superposed with messy trails. We observe from the Large Angle and Spectrometric Coronagraph that 322P was transiting from a dimming region to a relatively bright streamer during its perihelion passage, and perform a simulation to confirm that 322P was flying from relatively faster to slower solar wind streams, modifying the local plasma states of the streams.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion

The metabolic enzyme methionine adenosyltransferase 2A (MAT2A) was recently implicated as a synthetic lethal target in cancers with deletion of the methylthioadenosine phosphorylase (MTAP) gene, which is adjacent to the CDKN2A tumor suppressor and codeleted with CDKN2A in approximately 15% of all cancers. Previous attempts to target MAT2A with small-molecule inhibitors identified cellular adaptations that blunted their efficacy. Here, we report the discovery of highly potent, selective, orally bioavailable MAT2A inhibitors that overcome these challenges. Fragment screening followed by iterative structure-guided design enabled >10 000-fold improvement in potency of a family of allosteric MAT2A inhibitors that are substrate noncompetitive and inhibit release of the product, S-adenosyl methionine (SAM), from the enzyme’s active site. We demonstrate that potent MAT2A inhibitors substantially reduce SAM levels in cancer cells and selectively block proliferation of MTAP-null cells both in tissue culture and xenograft tumors. These data supported progressing AG-270 into current clinical studies (ClinicalTrials.gov NCT03435250).

60 APPLIED LIFE SCIENCES↗