Mckeesvenningsen3425

The essential query about glass formation is how to understand the sheer temperature dependence of viscous dynamics of glass-forming liquids near the liquid-to-glass-transition temperature Tg. In this work, we report a universal scaling in the temperature-dependent viscous dynamics of metallic glasses (MGs) in the form of the Williams-Landel-Ferry equation on the basis of compiled data on the temperature-dependent viscosity and structural relaxation times of 89 MGs ever-reported in the past decades. Implications of this universal scaling are illustrated in the framework of the Adam-Gibbs relation, suggesting a universal vitrification mechanism in MGs mediated by configurational entropy wherein configurational entropy vanishes universally for all supercooled metallic liquids after a further decrease in temperature of ∼170.7 K (whereas with a relatively large error of ±150 K) below Tg. This result corroborates the thermodynamic origin of glass formation and suggests that MGs are an ideal research subject for understanding in depth the nature of glass transition for their relatively simple molecular structures.Computational fragment-based approaches are widely used in drug design and discovery. One of their limitations is the lack of performance of docking methods, mainly the scoring functions. With the emergence of fragment-based approaches for single-stranded RNA ligands, we analyze the performance in docking and screening powers of an MCSS-based approach. The performance is evaluated on a benchmark of protein-nucleotide complexes where the four RNA residues are used as fragments. The screening power can be considered the major limiting factor for the fragment-based modeling or design of sequence-selective oligonucleotides. We show that the MCSS sampling is efficient even for such large and flexible fragments. Hybrid solvent models based on some partial explicit representations improve both the docking and screening powers. BBI608 Clustering of the n best-ranked poses can also contribute to a lesser extent to better performance. A detailed analysis of molecular features suggests various ways to optimize the performance further.Heterojunction photocatalysts, which can relieve the low carrier separation efficiency and insufficient light absorption ability of one catalyst, have received extensive attention. To construct an ideal heterojunction for photocatalysis, most previous studies focused on energy band structure engineering to prolong charge carrier lifetime and increase the reaction rates, which are critical to increase the photocatalytic activity. Here, the heterojunction interface was surprisingly found to be another important factor to affect the photocatalytic performance. We design three heterojunction interface models of α-Fe2O3/Bi2O3, corresponding to "ring-to-face", "face-to-face", and "rod-to-face". By tuning the heterogeneous interfaces, the photocatalytic performance of composites was significantly improved. On the basis of the type I energy band structures, the optimized face-to-face model realized a photocatalytic efficiency of 90.8% that of pure α-Fe2O3 ( less then 30%) for degradation of methylene blue and a higher efficiency (80%) for degrading tetracycline within 60 min, which were superior to most Fe/Bi/O-based photocatalytic heterojunctions. Furthermore, the results disclosed that the enhanced performance was owing to the sufficient interfacial contact and low interfacial resistance of the face-to-face model, which provided sufficient channels for efficient charge transfer. This work offers a new direction of tuning heterojunction interface for designing composite photocatalysts.Photoactive metal ions doping is an efficient way to modulate the photophysical properties of perovskite. Herein, we report a zero-dimensional (0D) InCl6(C4H10SN)4·ClSb3+ by doping Sb3+ into InCl6(C4H10SN)4·Cl, which undergoes a significant enhancement of the emission peak at 550 nm with photoluminescence quantum yield boosting from 20% to 90%. Interestingly, a red-shifted emission is observed on InCl6(C4H10SN)4·ClSb3+ upon exposure to ethanol and DMF vapor with the emission peak red-shifted from 550 to 580 and 600 nm, respectively. Furthermore, the transformation is reversed after drying the vapor-exposed InCl6(C4H10SN)4·ClSb3+ at ambient conditions. Detailed characterizations reveal that the crystal packing and structure distortion account for the reversible luminescent vapochromism. Thanks to the superior stability and feasible transformation of InCl6(C4H10SN)4·ClSb3+ at ambient conditions, a DMF sensor was fabricated by coating the mixture of InCl6(C4H10SN)4·ClSb3+ and PMMA into patterned substrate, which exhibits an obvious luminescent change upon release and uptake of DMF and excellent stability and producibility in several cycles.Since electrides behave as electron donors in catalytic reactions and device substrates due to the anionic electrons localized in periodic interstitial spaces, their work functions (Φ) could be used as key indicators in describing the high electron-donating power. Taking the [Ca24Al28O64]4+4e- electride as an example, we here propose a new computational scheme of Φ and, further, characterize Φ of the bulk derivative structures of the electride for clarifying the relationship between structural characteristics and Φ. Results indicate that the external strain hardly affects Φ, but the interior heteroatom-doping and distortion bring about significant changes. All these unique variations of the bulk Φ are governed by the distribution and solvation character of anionic electrons in the cage conduction band states. The mechanism of regulating Φ revealed in this work may play a role in the rational design of electride-based catalysts and devices with a superior performance.This is the first report on the synthesis and characterization of N-iodo sulfoximines. The synthesis was designed as a room temperature one-pot cascade reaction from readily available sulfides as starting compounds, converted into sulfoximines by reaction with ammonium carbonate and (diacetoxyiodo)benzene, followed by iodination with N-iodosuccinimide or iodine in situ, in up to 90% isolated yields, also at a multigram scale. Iodination of aryls with N-iodo sulfoximines, oxidation, and conversion to N-SCF3 congeners have been demonstrated.