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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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This study updates the Petroleum Refinery Life Cycle Inventory Model (PRELIM) to provide a more complete gate-to-gate life cycle inventory and to allow for the calculation of a full suite of impact potentials commonly used in life cycle assessment (LCA) studies. We updated the model to add criteria air pollutants, hazardous air pollutants, releases to water, releases to land, and managed wastes reflecting 2014 reported releases and waste management practices using data from the U.S. Environmental Protection Agency Greenhouse Gas Reporting Program, National Emissions Inventory, Discharge Monitoring Reports, and Toxic Release Inventory together with process unit capacities and fuel consumption data from the U.S. Energy Information Administration (U.S. EIA). The expanded version of PRELIM offers users a reliable, transparent, and streamlined tool for estimating the effect of changes in petroleum refineries on LCIA results in the context of policy analysis.
Operando pair distribution function (PDF) analysis and ex situ Na-23 magic-angle spinning solid-state nuclear magnetic resonance (MAS ssNMR) spectroscopy are used to gain insight into the alloying mechanism of high-capacity antimony anodes for sodium-ion batteries. Subtraction of the PDF of crystalline NaxSb phases from the total PDF, an approach constrained by chemical phase information gained from Na-23 ssNMR in reference to relevant model compounds, identifies two previously uncharacterized intermediate species formed electro-chemically; a-Na3-xSb (x approximate to 0.4-0.5), a structure locally similar to crystalline Na3Sb (c-Na3Sb) but with significant numbers of sodium vacancies and a limited correlation length, and a-Na1.7Sb, a highly amorphous structure featuring some Sb-Sb bonding. The first sodiation breaks down the crystalline antimony to form first a-Na3-xSb and, finally, crystalline Na3Sb. Desodiation results in the formation of an electrode formed of a composite of crystalline and amorphous antimony networks. We link the different reactivity of these networks to a series of sequential sodiation reactions manifesting as a cascade of processes observed in the electrochemical profile of subsequent cycles. The amorphofis network reacts at higher voltages reforming a-Na1.7Sb, then a-Na3-xSb, whereas lower potentials are required for the sodiation of crystalline antimony, which reacts to form a-Na3-xSb without the formation of a-Na3-xSb. a-Na3-xSb is converted to crystalline Na3Sb at the end of the second discharge. We find no evidence of formation of NaSb. Variable temperature Na-23 NMR experiments reveal significant sodium mobility within c-Na3Sb; this is a possible contributing factor to the excellent rate performance of Sb anodes.
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Abstract In an era of rapid advancement of algorithms that extract knowledge from data, data and metadata management are increasingly critical to research success. In materials science, there are few examples of experimental databases that contain many different types of information, and compared with other disciplines, the database sizes are relatively small. Underlying these issues are the challenges in managing and linking data across disparate synthesis and characterization experiments, which we address with the development of a lightweight data management framework that is generally applicable for experimental science and beyond. Five years of managing experiments with this system has yielded the Materials Experiment and Analysis Database (MEAD) that contains raw data and metadata from millions of materials synthesis and characterization experiments, as well as the analysis and distillation of that data into property and performance metrics via software in an accompanying open source repository. The unprecedented quantity and diversity of experimental data are searchable by experiment and analysis attributes generated by both researchers and data processing software. The search web interface allows users to visualize their search results and download zipped packages of data with full annotations of their lineage. The enormity of the data provides substantial challenges and opportunities for incorporating data science in the physical sciences, and MEAD’s data and algorithm management framework will foster increased incorporation of automation and autonomous discovery in materials and chemistry research.
Here we propose an Accelerator Mass Spectrometry (AMS)-based high precision method for quantifying the number of cancer cells that initiate metastatic tumors, in xenograft mice. Quantification of 14 C per cell prior to injection into animals, and quantification of 14 C in whole organs allows us to extrapolate the number of cancer cells available to initiate metastatic tumors. The 14 C labeling was optimized such that 1 cancer cell was detected among 1 million normal cells. We show that ~1–5% of human cancer cells injected into immunodeficient mice form subcutaneous tumors, and even fewer cells initiate metastatic tumors. Comparisons of metastatic site colonization between a highly metastatic (PC3) and a non-metastatic (LnCap) cell line showed that PC3 cells colonize target tissues in greater quantities at 2 weeks post-delivery, and by 12 weeks post-delivery no 14 C was detected in LnCap xenografts, suggesting that all metastatic cells were cleared. The 14 C-signal correlated with the presence and the severity of metastatic tumors. AMS measurements of 14 C-labeled cells provides a highly-sensitive, quantitative assay to experimentally evaluate metastasis and colonization of target tissues in xenograft mouse models. This method can potentially be used to evaluate tumor aggressiveness and assist in making informed decisions regarding treatment.
We present a method of analyzing the results of density functional modeling of molecular adsorption in terms of an analogue of molecular orbitals. This approach permits intuitive chemical insight into the adsorption process. Applied to a set of anthracene derivates (anthracene, 9,10-anthraquinone, 9,10-dithioanthracene, and 9,10-diselenonanthracene), we follow the electronic states of the molecules that are involved in the bonding process and correlate them to both the molecular adsorption geometry and the species’ diffusive behavior. We additionally provide computational code to easily repeat this analysis on any system.
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We report x-ray photon correlation spectroscopy experiments on a concentrated nanocolloidal gel subject to in situ oscillatory shear strain. The strain causes periodic echoes in the speckle pattern that lead to peaks in the intensity autocorrelation function. Above a threshold strain that is near the first yield point of the gel, the peak amplitude decays exponentially with the number of shear cycles, signaling irreversible particle rearrangements. The wave-vector dependence of the decay rate reveals a power-law distribution in the size of regions undergoing shear-induced rearrangement. The gel also displays strain softening well below the threshold, indicating a range of strains at which the rheology is nonlinear but the microscopic deformations are reversible.
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