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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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Hydrolysis of Acetamide on Low-Index CeO 2 Surfaces: Ceria as a Deamidation and General De-esterification Catalyst
Using DFT calculations and acetamide as the main example, we show that ceria is a potential catalyst for the hydrolysis of amide and similar bonds. The overall reaction is endergonic in the gas phase, yielding acetic acid and ammonia, but is slightly exergonic in the aqueous phase, which facilitates ionization of the products (CH 3 COO – and NH 4 + ). Neighboring Ce and O sites on the CeO 2 (111), (110), and (100) facets are conducive to the formation of an activated metastable tetrahedral intermediate (TI) complex, followed by C–N bond scission. With van der Waals and solvation effects taken into account, the overall reaction energetics is found to be most favorable on the (111) facet as desorption of acetic acid is much more uphill energetically on (110) and (100). We further suggest that the Ce–O–Ce sites on ceria surfaces can activate X(=Y)–Z type bonds in amides, amidines, and carboxylate and phosphate esters, among many others that we term “generalized esters”. A Brønsted-Evans–Polanyi relationship is identified correlating the stability of the transition and final states of the X–Z generalized ester bond scission. A simple descriptor (ΣΔχ) based on the electronegativity of the atoms that constitute the bond (X, Y, Z) versus those of the catalytic site (O, Ce, Ce) captures the trend in the stability of the transition state of generalized ester bond scission and suggests a direction for modifying ceria for targeting specific organic substrates.
Nanospace Decoration with Uranyl-Specific “Hooks” for Selective Uranium Extraction from Seawater with Ultrahigh Enrichment Index
Not Available
Hysteresis Index: A Figure without Merit for Quantifying Hysteresis in Perovskite Solar Cells
Not long after the breakthrough publications on lead halide perovskite-based solar cells, researchers noticed something peculiar about these devices: the current-voltage scans, the most common technique to determine a solar cell's efficiency, yielded different results depending on the scan direction. In the very first swathe of publications, researchers neglected discussing this observation, opting to simply publish the scan that yielded the higher efficiency. However, this was untenable as this scan-direction dependence clearly indicated that the absorber system was undergoing a transient change due to the external bias, and as such, the scanned measurements were yielding non-steady-state values. Unger et al.(1) and Snaith et al.(2) proposed two approaches to remedy this issue, both of which sought to take the unknown, internal changes of the material into account by devising steady-state measurements. This was done by either significantly slowing down the scan rate, such that the system was allowed to reach steady state at each point of the scan, or by measuring the stabilized or steady-state photocurrent at the maximum power point voltage. The advantage of the former technique is that performance parameters such as the short-circuit current (Jsc), open-circuit voltage (Voc), fill factor (FF), and series resistance can be determined with high fidelity. The latter has the advantages of being much faster to perform, allowing for rapid estimation of the performance of a multitude of cells, and enabling approximation of the solar cell performance under actual operating conditions. The community largely acknowledged and debated the phenomenon of hysteresis, but only slowly took up either of the two recommendations.
Application of a Chemical Index to Aerosol Mass Spectrometry: Delta Plots and Functional Group Distributions
A better understanding of the chemical properties of organic aerosol (OA) particles will improve our ability to characterize their sources and predict their lifetime. The high-resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS) is widely used to measure OA in real time using thermal vaporization followed by electron ionization (EI). EI creates fragment ions that can be assigned to functional groups using delta analysis, a method of classifying mass spectra according to the presence of different chemically related ion series. In this study, we demonstrate the application of delta analysis to characterize molecular structures using a new visualization method. We also use delta analysis to quantify the functional group distribution with an average absolute error of ∼5–6% for individual standard molecules, comparable to the error observed for OA mixtures from biomass and coal combustion fit with Fourier transform infrared spectroscopy. Finally, we apply delta functional group analysis to AMS positive matrix factorization (PMF) factors across seven different field campaigns and find a similar composition across the more oxidized factors with about 55% acid and 26% alcohol groups. The analysis method described here can be applied to any HR-ToF-AMS data set to provide quantitative relative functional group distributions for OA mixtures.
Reliable, All-Phosphorescent Stacked White Organic Light Emitting Devices with a High Color Rendering Index
Not provided.
The Aleutian Low‐Beaufort Sea Anticyclone: A Climate Index Correlated With the Timing of Springtime Melt in the Pacific Arctic Cryosphere
Not Available
Hematopoietic cell transplantation comorbidity index and risk of developing invasive fungal infections after allografting
Abstract not provided
A Practical Flake Segmentation and Indexing Pipeline for Automated 2D Material Stacking
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Improved constraints on hematite refractive index for estimating climatic effects of dust aerosols
Abstract Uncertainty in desert dust composition poses a big challenge to understanding Earth’s climate across different epochs. Of particular concern is hematite, an iron-oxide mineral dominating the solar absorption by dust particles, for which current estimates of absorption capacity vary by over two orders of magnitude. Here, we show that laboratory measurements of dust composition, absorption, and scattering provide valuable constraints on the absorption potential of hematite, substantially narrowing its range of plausible values. The success of this constraint is supported by results from an atmospheric transport model compared with station-based measurements. Additionally, we identify substantial bias in simulating hematite abundance in dust aerosols with current soil mineralogy descriptions, underscoring the necessity for improved data sources. Encouragingly, the next-generation imaging spectroscopy remote sensing data hold promise for capturing the spatial variability of hematite. These insights have implications for enhancing dust modeling, thus contributing to efforts in climate change mitigation and adaptation.
An entropy-like index of bifurcational robustness for metabolic systems
Natural and synthetic metabolic pathways need to retain stability when faced against random changes in gene expression levels and kinetic parameters.
High-index faceted CuFeS 2 nanosheets with enhanced behavior for boosting hydrogen evolution reaction
Abstract not provided
Refractive index matched polymeric and preceramic resins for height-scalable two-photon lithography
Studying the effect of resin RI on print fidelity. Chemically modifying RI resins to demonstrate 3D structures print without height limitation resulting on ceramic and nonceramic print as tall as 2.5 mm with sub-micron features.