Search NASA⌕ Search

SEARCH · Search NASA

Results for “LEADING ABSTRACT”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Spectroelectrochemical insights into the intrinsic nature of lead halide perovskites

Abstract Lead halide perovskites have emerged as a new class of semiconductor materials with exceptional optoelectronic properties, sparking significant research interest in photovoltaics and light-emitting diodes. However, achieving long-term operational stability remains a critical hurdle. The soft, ionic nature of the halide perovskite lattice renders them vulnerable to various instabilities. These instabilities can be triggered by factors such as photoexcitation, electrical bias, and the surrounding electrolyte/solvent or atmosphere under operating conditions. Spectroelectrochemistry offers a powerful approach to bridge the gap between electrochemistry and photochemistry (or spectroscopy), by providing a comprehensive understanding of the band structure and excited-state dynamics of halide perovskites. This review summarizes recent advances that highlight the fundamental principles, the electronic band structure of halide perovskite materials, and the photoelectrochemical phenomena observed upon photo- and electro-chemical charge injections. Further, we discuss halide instability, encompassing halide oxidation, vacancy formation, ion migration, degradation, and sequential expulsion under electrical bias. Spectroelectrochemical studies that provide a deeper understanding of interfacial processes and halide mobility can pave the way for the design of more robust perovskites, accelerating future research and development efforts. Graphical Abstract

Min, Seonhong↗
DOE OSTI2022

Atmospheric particle abundance and sea salt aerosol observations in the springtime Arctic: a focus on blowing snow and leads

Abstract. Sea salt aerosols play an important role in the radiation budget and atmospheric composition over the Arctic, where the climate is rapidly changing. Previous observational studies have shown that Arctic sea ice leads are an important source of sea salt aerosols, and modeling efforts have also proposed blowing snow sublimation as a source. In this study, size-resolved atmospheric particle number concentrations and chemical composition were measured at the Arctic coastal tundra site of Utqiaġvik, Alaska, during spring (3 April–7 May 2016). Blowing snow conditions were observed during 25 % of the 5-week study period and were overpredicted by a commonly used blowing snow parameterization based solely on wind speed and temperature. Throughout the study, open leads were present locally. During periods when blowing snow was observed, significant increases in the number concentrations of 0.01–0.06 µm particles (factor of 6, on average) and 0.06–0.3 µm particles (67 %, on average) and a significant decrease (82 %, on average) in 1–4 µm particles were observed compared to low wind speed periods. These size distribution changes were likely caused by the generation of ultrafine particles from leads and/or blowing snow, with scavenging of supermicron particles by blowing snow. At elevated wind speeds, both submicron and supermicron sodium and chloride mass concentrations were enhanced, consistent with wind-dependent local sea salt aerosol production. At moderate wind speeds below the threshold for blowing snow as well as during observed blowing snow, individual sea spray aerosol particles were measured. These individual salt particles were enriched in calcium relative to sodium in seawater due to the binding of this divalent cation with organic matter in the sea surface microlayer and subsequent enrichment during seawater bubble bursting. The chemical composition of the surface snowpack also showed contributions from sea spray aerosol deposition. Overall, these results show the contribution of sea spray aerosol production from leads on both aerosols and the surface snowpack. Therefore, if blowing snow sublimation contributed to the observed sea salt aerosol, the snow being sublimated would have been impacted by sea spray aerosol deposition rather than upward brine migration through the snowpack. Sea spray aerosol production from leads is expected to increase, with thinning and fracturing of sea ice in the rapidly warming Arctic.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

IMPECCABLE: Integrated Modeling Pipeline for COVID Cure by Assessing Better Leads

ABSTRACT The drug discovery process currently employed in the pharmaceutical industry typically requires about 10 years and $2-3 billion to deliver one new drug. This is both too expensive and too slow, especially in emergencies like the COVID-19 pandemic. In silico methodologies need to be improved both to select better lead compounds, so as to improve the efficiency of later stages in the drug discovery protocol, and to identify those lead compounds more quickly. No known methodological approach can deliver this combination of higher quality and speed. Here, we describe an Integrated Modeling PipEline for COVID Cure by Assessing Better LEads (IMPECCABLE) that employs multiple methodological innovations to overcome this fundamental limitation. We also describe the computational framework that we have developed to support these innovations at scale, and characterize the performance of this framework in terms of throughput, peak performance, and scientific results. We show that individual workflow components deliver 100× to 1000× improvement over traditional methods, and that the integration of methods, supported by scalable infrastructure, speeds up drug discovery by orders of magnitudes. IMPECCABLE has screened ~10 11 ligands and has been used to discover a promising drug candidate. These capabilities have been used by the US DOE National Virtual Biotechnology Laboratory and the EU Centre of Excellence in Computational Biomedicine.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A turnkey gaseous helium-cooled superconducting CORC ® dc power cable with integrated current leads

Abstract High-temperature superconducting (HTS) direct current (dc) power cable systems, capable of delivering power exceeding 10 MW while being cooled with cryogenic helium gas, have been developed for applications on naval electric ships, electric aircraft and in data centers. Current injection from room temperature into the superconducting power cable causes by far the greatest heat load to the cryogenic system. Efficient current leads with integrated helium gas heat exchangers were developed to inject a current exceeding 1 kA from room temperature into a superconducting Conductor on Round Core (CORC ® ) power cable, without the need for liquid nitrogen pre-cooling. A 2 m long single-pole CORC ® power cable system that included current leads was cooled using a Stirling cryocooler with a closed-loop helium gas circulation system. The turnkey power cable system allowed cool down from room temperature to its operating temperature of 60 K–70 K within 5 h, after which continuous operation at 1.2 kA was demonstrated. The successful development and demonstration of a CORC ® power cable with current leads containing integrated helium gas heat exchangers enables widespread implementation of HTS MW-class, high current density superconducting dc power cables in many applications with constrained space that require a power dense solution.

Physics↗
DOE OSTI2025

Observation of Extraordinary Vibration Scatterings Induced by Strong Anharmonicity in Lead‐Free Halide Double Perovskites

Abstract Lead‐free halide double perovskites provide a promising solution for the long‐standing issues of lead‐containing halide perovskites, i.e., the toxicity of Pb and the low stability under ambient conditions and high‐intensity illumination. Their light‐to‐electricity or thermal‐to‐electricity conversion is strongly determined by the dynamics of the corresponding lattice vibrations. Here, the measurement of lattice dynamics is presented in a prototypical lead‐free halide double perovskite(Cs 2 NaInCl 6 ). The quantitative measurements and first‐principles calculations show that the scatterings among lattice vibrations at room temperature are at the timescale of ≈1 ps, which stems from the extraordinarily strong anharmonicity in Cs 2 NaInCl 6 . Further the degree of anharmonicity of each type of atom is quantitatively characterized in the Cs 2 NaInCl 6 single crystal, which stems from the interatomic forces, and demonstrate that this strong anharmonicity is synergistically contributed by the bond hierarchy, the tilting of the NaCl 6 and InCl 6 octahedral units, and the rattling of Cs + ions. Consequently, the crystalline Cs 2 NaInCl 6 possesses an ultralow thermal conductivity of ≈0.43 W mK −1 at room temperature, and a weak temperature dependence ofT −0.41 . These findings uncovered the underlying mechanisms behind the dynamics of lattice vibrations in double perovskites, which can largely benefit the design of optoelectronics and thermoelectrics based on halide double perovskites.

Chemistry↗
DOE OSTI2017

All‐Inorganic Bismuth‐Based Perovskite Quantum Dots with Bright Blue Photoluminescence and Excellent Stability

Abstract Lead halide perovskite quantum dots (QDs) possess color‐tunable and narrow‐band emissions and are very promising for lighting and display applications, but they suffer from lead toxicity and instability. Although lead‐free Bi‐based and Sn‐based perovskite QDs (CsSnX 3 , Cs 2 SnX 6 , and (CH 3 NH 3 ) 3 Bi 2 X 9 ) are reported, they all show low photoluminescence quantum yield (PLQY) and poor stability. Here, the synthesis of Cs 3 Bi 2 Br 9 perovskite QDs with high PLQY and excellent stability is reported. Via a green and facile process using ethanol as the antisolvent, as‐synthesized Cs 3 Bi 2 Br 9 QDs show a blue emission at 410 nm with a PLQY up to 19.4%. The whole series of Cs 3 Bi 2 X 9 (X = Cl, Br, and I) QDs by mixing precursors can cover the photoluminescence emission range from 393 to 545 nm. Furthermore, Cs 3 Bi 2 Br 9 QDs show excellent photostability and moisture stability due to the all‐inorganic nature and the surface passivation by BiOBr, which enables the one‐pot synthesis of Cs 3 Bi 2 Br 9 QD/silica composite. A lead‐free perovskite white light‐emitting diode is fabricated by simply combining the composite of Cs 3 Bi 2 Br 9 QD/silica with Y 3 Al 5 O 12 phosphor. As a new member of lead‐free perovskite QDs, Cs 3 Bi 2 Br 9 QDs open up a new route for the fabrication of optoelectronic devices due to their excellent stability and photophysical characteristics.

Leng, Meiying↗
DOE OSTI2019

Observation and Implications of Composition Inhomogeneity Along Grain Boundaries in Thin Film Polycrystalline CdTe Photovoltaic Devices

Abstract Leading photovoltaic technologies such as multicrystalline Si, CdTe, Cu(In,Ga)Se 2 , and lead halide perovskites are polycrystalline, yet achieve relatively high performance. At the moment polycrystalline photovoltaic technologies stand at a juncture where further advances in device performance and reliability necessitate additional characterization and modeling to include nanoscale property variations. Properties and implications of grain boundaries are previously studied, yet chemistry variations along individual grain boundaries and its implications are not yet fully explored. Here, the effects of bromine etching of CdTe absorber layers on the nanoscale chemistry are reported. Bromine etching is commonly used for improving CdTe back contacts, yet it removes both cadmium and chlorine along grain boundaries to depths closer to 1 µm. 2D device simulations reveal these composition modifications limit photovoltaic performance. Since grain boundaries and their intersections with surfaces and interfaces are universal to thin film photovoltaics, these findings call for similar studies in each of the photovoltaic technologies to further enable advances.

Misra, Sudhajit↗
DOE OSTI2021

On the Equilibrium Electrostatic Potential and Light-Induced Charge Redistribution in Halide Perovskite Structures

Lead halide perovskites are semiconductor materials which are employed as nonintentionally doped absorbers inserted between two selective carrier transport layers (SCTL), realizing a p-i-n or n-i-p heterojunction. In our study, we have developed and investigated a lateral device, based on methylammonium lead iodide (MAPbI3) in which the p-i-n heterojunction develops in the horizontal direction. Our research suggests that the effective doping level in the MAPbI3 film should be very low, below 1012 cm-3. Along the vertical direction, this doping level is not enough to screen the electric field of the buried heterojunction with the SCTL. The perovskite work function is therefore affected by the work function of the SCTL underneath. From drift-diffusion simulations, we show that intrinsic perovskite-SCTL structures develop mV range surface photovoltages (SPVs) under continuous illumination. However, perovskite-SCTL structures can develop SPVs of hundreds of mV, as confirmed by our measurements. We therefore analyzed the compatibility between low doping and low defect densities in the perovskite layer and such high SPV values using numerical modeling. It is shown that these high SPV values could originate from electronic processes due to large band offsets in the buried perovskite-SCTL heterojunctions, or at the SCTL-transparent conductive oxide (TCO) buried heterojunction. However, such electronic processes can hardly explain the long SPV persistence after switching off the illumination.

defects↗
DOE OSTI2025

Numerical investigation of two-dimensional buoyancy-driven eddies in liquid metal magnetohydrodynamic flows in breeding blankets *

Abstract Lead–lithium flows are key features in the design of tokamak breeding blanket concepts such as the dual-coolant lead–lithium (DCLL). Since they flow under magnetic fields, they are affected by magnetohydrodynamic (MHD) effects. The neutron flux originating in the tokamak plasma heats the breeding blanket channels in a non-uniform manner, inducing buoyancy forces in the liquid metal. Buoyancy may become a source of quasi-two-dimensional (Q2D) turbulence, and the appearance of eddies may affect the transport of heat and tritium across the blanket. Blankets characterized by high-speed liquid metal flows (such as DCLL) will need ceramic insulating walls to reduce the MHD-related pressure drop in the channels. In our simulations, we have used the Q2D model proposed by Sommeria and Moreau (SM82) which is especially suitable for modeling electrically insulating channel flows. On top of that, we have modelled buoyancy forces in the momentum equation using the Oberbeck–Boussinesq approximation. In this work, we include a validation of the implemented Q2D model in buoyancy-driven cases and identify a thermohydraulic configuration that promotes the generation of eddies and the accumulation of tritium. We also show the results provided by our post-processing tool based on the bi-dimensional fast Fourier transform for eddy detection and characterization. We complete our investigation by performing an initial assessment of how eddies can accumulate tritium in the breeding blanket. We conclude by discussing the relevance of preventing accumulation of tritium within the blanket and suggest a possible solution.

Suarez, Daniel (ORCID:0000000251740100)↗
DOE OSTI2021

Lead Contamination Differences in the Muscle of Wild Turkeys Harvested with Lead and Copper-Plated Lead Shot

Abstract Despite the known deleterious effects lead exposure can have on humans, lead remains the most common type of ammunition used to harvest big game and upland game birds. We sampled wild turkey Meleagris gallopavo breast muscle shot with standard lead and copper-plated lead pellets to quantify lead residue concentrations within the wound channel, and we sampled multiple adjacent locations to measure the extent lead contamination spreads through tissue of harvested turkeys. We found that samples taken from the wound channel contained more lead (mean = 3.76 μg/g dry weight) than both samples taken adjacent to the wound channel (mean = 0.20 μg/g dry weight) and samples taken from >5 cm away (mean = 0.15 μg/g dry weight). Additionally, we found that birds harvested with standard lead ammunition did not differ in lead concentrations from those shot with copper-plated lead, suggesting that copper plating does not aid in reducing lead exposure. Our findings suggest that wild turkeys harvested with either lead or copper-plated lead shot have the potential to expose consumers, especially children due to their lower tolerance, to low levels of lead that could exceed daily consumption limits set by the Food and Drug Administration and Centers for Disease Control. However, elevated lead levels were confined to the wound channel, and thus proper preparation of game to remove tissue surrounding wound channels may eliminate or substantially reduce lead exposure from harvested game birds.

Biodiversity & Conservation↗
DOE OSTI2015

Compositional investigation of ∼2 μm luminescence of Ho{sup 3+}-doped lead silicate glass

Graphical abstract: Ho{sup 3+}-doped lead silicate glass with lowest maximum phonon energy possesses highest ∼2 μm luminescence intensity. - Highlights: • With increment of lead oxide, maximum phonon energy in lead silicate glass decreased. • ∼2 μm luminescent intensity of Ho{sup 3+} increased with increment of lead oxide. • Lowest lead oxide content glass possesses highest quantum efficiency due to low maximum phonon energy. - Abstract: Lead silicate glass samples with varying lead oxide content were prepared in this study, and their luminescent properties were examined and analyzed. It was found that with increasing lead oxide content, the maximum phonon energies of the glass samples decreased, while their spontaneous transition probabilities first increased and then decreased. The influence of the spontaneous transition rate, A{sub 10}, and the multi-phonon relaxation rate, W{sub 10}, on the sample luminescent properties was analyzed using rate equations. As a result, it was found that with increasing lead oxide content, W{sub 10}/A{sub 10} decreased, while the quantum efficiency increased. Thus, the luminescent intensity at ∼2 μm increased in the glass samples with increased lead oxide content. The high luminescent intensity and long lifetime indicate that silicate glasses containing high levels of lead oxide could potentially be used in ∼2 μm lasers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Crystal Structure Evolution and Notable Thermal Expansion in Hybrid Perovskites Formamidinium Tin Iodide and Formamidinium Lead Bromide

The temperature-dependent structure evolution of the hybrid halide perovskite compounds, formamidinium tin iodide (FASnI 3 , FA + = CH[NH 2 ] 2 + ) and formamidinium lead bromide (FAPbBr 3 ), has been monitored using high-resolution synchrotron X-ray powder diffraction between 300 and 100 K. The data are consistent with a transition from cubic Pm$\bar{3}$m (No. 221) to tetragonal P 4 /mbm (No. 127) for both materials upon cooling; this occurs for FAPbBr 3 between 275 and 250 K, and for FASnI 3 between 250 and 225 K. Upon further cooling, between 150 and 125 K, both materials undergo a transition to an orthorhombic Pnma (No. 62) structure. The transitions are confirmed by calorimetry and dielectric measurements. In the tetragonal regime, the coefficients of volumetric thermal expansion of FASnI 3 and FAPbBr 3 are among the highest recorded for any extended inorganic crystalline solid, reaching 219 ppm K –1 for FASnI 3 at 225 K. Atomic displacement parameters of all atoms for both materials suggest dynamic motion is occurring in the inorganic sublattice due to the flexibility of the inorganic network and dynamic lone pair stereochemical activity on the B-site. Unusual pseudocubic behavior is displayed in the tetragonal phase of the FAPbBr 3 , similar to that previously observed in FAPbI 3 .

36 MATERIALS SCIENCE↗