来源：ACS PublicationsAtomic structures of a Lu-segregated grain boundary (GB) in α-Al2O3 are identified using hybrid Monte Carlo and molecular dynamics (MCMD) simulations based on a neural-network potential (NNP) trained on density-functional-theory (DFT) data, in combination with scanning transmission electron microscopy (STEM). The NNP accurately reproduces the relationship between the potential energy and atomic structures. This enables us to screen candidate atomic structures by performing many structural relaxations and long time-scale MD simulations, prior to final DFT validation, signific...
Release time:
2026
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来源：ACS PublicationsPrecise control over stereoselective polymerization is crucial for regulating polymer properties. Poly(2-vinylpyridine) (P(2-VP)) represents an important class of polymeric materials. Despite extensive research on stereoregular P(2-VP)s driven by their potential outstanding properties, studies on highly syndiotactic P(2-VP) remain limited. Herein, we report the 2-vinylpyridine (2-VP) syndioselective polymerization catalyzed by quinolyl anilido-ligated rare-earth metal complexes. The stereoselectivity of the 2-VP polymerization is strongly influenced by the types of central m...
Release time:
2026
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Embedded Hard Base Sites in 1D Covalent Organic Frameworks Enable Selective Photocatalytic Uranium Recovery from Rare Earth Leaching Solution 来源：ACS PublicationsSelective uranium recovery from rare earth leaching solutions is hindered by competing ions and similar chemistry. Herein we propose a “framework-embedded hard base sites” strategy that simultaneously resolves selectivity and charge separation bottlenecks. By anchoring oxygen atoms as hard bases into 1D covalent organic frameworks (COFs), we create a dual-function platform where oxygen sites selectively capture uranyl ions while deloca...
Release time:
2026
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来源：ACS PublicationsRare-earth-ion-doped disordered crystals are an effective route to spectral broadening. In this study, high-quality Nd:Lu(x)Y(3-x)Ga5O12 composite laser crystals were grown using the Czochralski method. The crystal dimensions were Ø30 × 90 mm2, and the structure of the Nd:LuYGG crystal was characterized using X-ray diffraction (XRD), XRC, scanning electron microscope (SEM), and ICP-MS. Raman spectroscopy was performed to identify vibrational modes, with the maximum phonon energy determined to be 762.1 cm–1. Absorption, fluorescence spectra, and fluorescence lifetim...
Release time:
2026
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