Kinetic and Structural Analysis of Two Linkers in the Tautomerase Superfamily: Analysis and Implicat
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Trivalent lanthanides and actinides are difficult to separate, often relying on subtle differences in bonding between the 4f– and 5f–orbitals. However, trivalent Cm poses additional complexity owing to its half-filled 5f 7 shell. This configuration causes Cm to have very similar properties to several of the early lanthanides, more specifically, similarly sized Pm. In this study, similarities were probed through isolating an isostructural series between the early lanthanides (La–Eu) and Cm with the oligoamine 2,2′:6′2″-terpyridine in the presence of acid. Single-crystal X-ray diffraction studies highlighted the similarities of Pm and Cm under these conditions and further demonstrated the difficulty in separating these elements. Despite the similarities, differences exist between interactions of Pm and Cm with terpyridine in the solid state. Interestingly, Cm appears to be more similar to Sm than to Pm. Furthermore, this study continues to probe the fundamental chemistry of Pm and Cm with respect to slight differences that can be leveraged in their separation from each other.
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Characterizing the microstructure of all-solid-state batteries (ASSBs) during fabrication and operation is vital for their advancement, particularly as scaling to pouch cell levels introduces challenges in probing large-scale microstructural evolution. This work highlights the potential of synchrotron X-ray micro-computed tomography (sXCT) as a nondestructive, rapid (<30 min), and high-resolution technique for visualizing and quantifying key microstructural features, including overhang, porosity, contact loss, active surface area, and tortuosity, in all-solid-state pouch cells. The large field of view (up to millimeters) of sXCT enables detailed analysis at an industry-relevant scale, bridging the gap between laboratory research and commercial applications. Furthermore, integrating realistic sXCT-derived 3D models into multiphysics simulations could provide insights into chemo-mechanical degradation, particularly at the edges of the pouch cells, offering a pathway for designing robust, high-performance ASSBs. This perspective establishes sXCT as an indispensable tool for advancing both the understanding and the engineering of next-generation energy storage systems.
Abstract not provided
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The actinide allenylidenes [{(NR 2 ) 3 }An(CCCPh 2 )] − (An = U, Th, R = SiMe 3 ) feature significant ligand-to-metal donation bonding and partial AnC double bond character.
The interactions between Hf and CO are studied using multi-reference, couple cluster, and density functional theory. Calculations suggest that B3LYP is suitable for representing both molecular and solid-state models of Hf-CO interactions.
Metal–organic frameworks (MOF) are a subclass of porous framework materials that have been used for a wide variety of applications in sensing, catalysis, and remediation. Among these myriad applications is their remarkable ability to capture substances in a variety of environments ranging from benign to extreme. Among the most common and problematic substances found throughout the world's oceans and water supplies is [UO 2 ] 2+ , a common mobile ion of uranium, which is found both naturally and as a result of anthropogenic activities, leading to problematic environmental contamination. While some MOFs possess high capability for the uptake of [UO 2 ] 2+ , many more of the thousands of MOFs and their modifications that have been produced over the years have yet to be studied for their ability to uptake [UO 2 ] 2+ . However, studying the thousands of MOFs and their modifications presents an incredibly difficult task. As such, a way to narrow down the numbers seems imperative. In this work, we evaluate the binding behaviors as well as identify the specific binding sites of [UO 2 ] 2+ incorporated into six different Zr MOFs to elucidate specific features that improve [UO 2 ] 2+ uptake. In doing so, we also present a method for the determination and verification of these binding sites by Anomalous wide-angle X-ray scattering, X-ray fluorescence, and X-ray absorption spectroscopy. This research not only presents a way for future research into the uptake of [UO 2 ] 2+ into MOFs to be conducted but also a means to evaluate MOFs more generally for the uptake of other compounds to be applied for environmental remediation and improvement of ecosystems globally.
A data-efficient and trustworthy machine learning approach is developed for automated inverse analysis of small angle scattering data.
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Abstract not provided