Molecular dynamics study on the co-doping effect of Al2O3 and fluorine to reduce Rayleigh scattering of silica glass

Further attenuation of Rayleigh scattering of silica glass is required to extend the capacity of long-distance optical fiber communication. To theoretically examine the effect of aluminum and fluorine co-doping on the density fluctuations of silica glass, which is related to Rayleigh scattering, a set of force-matching potentials (FMP) for simulating F-doped aluminosilicates was developed using Bayesian optimization based on density functional theory calculations. Molecular dynamics (MD) simulations with the new FMP could evaluate the densities of silica glasses to which a small amount of fluorine was doped and those of aluminosilicate glasses with a wide range of aluminum contents within reasonable accuracy. The FMP successfully represents the changing role of aluminum from a network former without a compensating cation (threefold coordination) to that with a compensating cation and a charge compensator in the aluminosilicates. Indeed, relative concentrations of four, five, and sixfold-coordinated aluminum observed by NMR measurements were reproduced better than the original Teter potential at a high aluminum content. At an aluminum content lower than 1 mol%, threefold-coordinated aluminum was observed, which is consistent with ESR measurements. After careful validations of the FMP, the effect of the co-doping of alumina and fluorine on the density fluctuations of silica glass was computationally examined. Consequently, it was expected that the co-doping might not sufficiently attenuate the Rayleigh scattering, even though 1 wt% fluorine would be able to reduce the density fluctuations of aluminosilicate glasses for some extent. This is because more alumina-doping increases density fluctuations of silica glass if the drawing temperature and procedure are the same with those for silica glass fiber. Thereby, a possible fabrication process to sufficiently attenuate the Rayleigh scattering of the F-doped aluminosilicate glass was proposed, according to the density fluctuation analysis at high temperature.     

Toward 2D Magnets in the (MnBi2Te4)(Bi2Te3)n Bulk Crystal

2D magnets and their engineered magnetic heterostructures are intriguing materials for both fundamental physics and application prospects. On the basis of the recently discovered intrinsic magnetic topological insulators (MnBi₂Te₄)(Bi₂Te₃)_n, here, a new type of magnet, in which the magnetic layers are separated by a large number of non-magnetic layers and become magnetically independent, is proposed. This magnet is named as a single-layer magnet, regarding the vanishing interlayer exchange coupling. Theoretical calculations and magnetization measurements indicate that, the decoupling of the magnetic layers starts to emerge from n = 2 and 3, as revealed by a unique slow-relaxation behavior below a ferromagnetic-type transition at T_c = 12–14 K. Magnetization data analysis shows that the proposed new magnetic states have a strong uniaxial anisotropy along the c-axis, forming an Ising-type magnetic structure, where T_c is the ordering temperature for each magnetic layer. The characteristic slow relaxation, which exists only along the c-axis but is absent along the ab plane, can be ascribed to interlayer coherent spin rotation and/or intralayer domain wall movement. The present results will stimulate further theoretical and experimental investigations for the prototypical magnetic structures, and their combination with the topological surface states may lead to exotic physical properties.     

A Highly Efficient and Stable Blue-Emitting Cs5Cu3Cl6I2 with a 1D Chain Structure

In the field of photonics, alkali copper(I) halides attract considerable attention as lead-free emitters. The intrinsic quantum confinement effects originating from low-dimensional electronic structure lead to high photoluminescence quantum yields (PLQYs). Among them, Cs₃Cu₂I₅ is the most promising candidate, satisfying both high PLQY and air stability. In this study, a strategy to explore a new material meeting these requirements through the use of the mixed-anions of I⁻ and Cl⁻ is proposed. The expectation is maintained that the large difference in ionic radii between them likely results in the formation of a novel compound. Consequently, Cs₅Cu₃Cl₆I₂ with a 1D zigzag chain structure is discovered. This material exhibits blue emission (≈462 nm) with a near-unity quantum yield of 95%. An electronic structure calculation reveals that the localized nature of the valence band maximum is crucial in obtaining efficient self-trapped exciton emission. Moreover, the iodine-bridged 1D connectivity significantly enhances the chemical stability of Cs₅Cu₃Cl₆I₂, compared with the pure chloride phase. The present findings provide a new perspective for developing air-stable alkali copper(I) halides with highly efficient luminescence.     

NMR Study on a Pnictide Superconductor LaFeAsO1−x H x in a H-Overdoped Regime: Revival of Antiferromagnetic Fluctuations

An electron-doped high-T _c pnictide LaFeAsO_1?x H _x is recently known for having double superconducting (SC) domes in the phase diagram. We have performed nuclear magnetic resonance (NMR) measurements in an H-overdoped regime to investigate the second SC dome on a microscopic level. We unexpectedly discovered that the linewidths of both ⁷⁵As and ¹H spectra broaden at low temperatures for the 58 and 62.5 % H-doped samples, indicating that the antiferromagnetic (AF) ordering returns in the heavily H-doped regime. The finding itself is rare because an excess carrier doping tends to cause Fermi-liquid behavior in strongly correlated electron systems. We demonstrate that the new AF ordering originates from the nesting between electron pockets.     

Crystal Structure of an Archaeal Tyrosyl-tRNA Synthetase Bound to Photocaged L-Tyrosine and Its Potential Application to Time-Resolved X-ray Crystallography

Genetically encoded caged amino acids can be used to control the dynamics of protein activities and cellular localization in response to external cues. In the present study, we revealed the structural basis for the recognition of O-(2-nitrobenzyl)-L-tyrosine (oNBTyr) by its specific variant of Methanocaldococcus jannaschii tyrosyl-tRNA synthetase (oNBTyrRS), and then demonstrated its potential availability for time-resolved X-ray crystallography. The substrate-bound crystal structure of oNBTyrRS at a 2.79 Å resolution indicated that the replacement of tyrosine and leucine at positions 32 and 65 by glycine (Tyr32Gly and Leu65Gly, respectively) and Asp158Ser created sufficient space for entry of the bulky substitute into the amino acid binding pocket, while Glu in place of Leu162 formed a hydrogen bond with the nitro moiety of oNBTyr. We also produced an oNBTyr-containing lysozyme through a cell-free protein synthesis system derived from the Escherichia coli B95. ΔA strain with the UAG codon reassigned to the nonnatural amino acid. Another crystallographic study of the caged protein showed that the site-specifically incorporated oNBTyr was degraded to tyrosine by light irradiation of the crystals. Thus, cell-free protein synthesis of caged proteins with oNBTyr could facilitate time-resolved structural analysis of proteins, including medically important membrane proteins.     

Operative results of composite aortic root replacement by a Svensson''s method

The present article endeavours an outline of depressive delusions, their symptomatology and their various topics. Their relations to depressive feelings of guilt and anxiety are discussed and differentiated. Delusions of guilt, poverty or disease including their preliminary states are by no means rare but regularly occurring symptoms which substantiate the diagnosis of major depressive disorder/endogenous depression/melancholia. Preliminary states like hypochondriatic fears of guilt and poverty are likewise characteristic clinical signs which may be differentiated with high validity from the kind of anxiety associated to neurotic depression/dysthmia. Delusional depression did not prove to be a nosological entity but as a concept may bear considerable heuristic value concerning therapeutic considerations. This particularly serious form of depression requires specific therapeutic procedures.     

Dietary fructooligosaccharides prevent postgastrectomy anemia and osteopenia in rats

We evaluated possible modes of epithelial cell destruction and restoration in minor salivary gland biopsies from patients with SS. Minor salivary gland biopsies from 10 primary Sj?gren's syndrome (pSS) patients and eight control individuals were evaluated by immunohistochemical staining for the expression of apoptosis-related molecules, substances released by activated cytotoxic T cells, as well as proteins involved in epithelial cell repair. The results were analysed by computer screen analysis and they were expressed as average percentages. Apoptosis-promoting molecules, Fas antigen and Fas ligand were observed in ductal and acinar epithelial cells as well as in infiltrating mononuclear cells of minor salivary glands from SS patients in comparison with control biopsies. Bax protein, which acts as a death-promoter message, was expressed in the ductal and acinar epithelial cells and in mononuclear infiltrating cells of SS patients compared with control individuals, while Bcl-2, an inhibitor of apoptosis, was primarily found in the lymphocytic infiltrates. In situ DNA fragmentation assay (TUNEL) revealed that epithelial cells were apoptotic in patients with SS compared with control subjects. Immunohistochemical staining for perforin and granzyme B, released from granules of activated cytotoxic lymphocytes, revealed their presence in lymphocytic infiltrates of patients with SS compared with control biopsies. pS2, a member of the trefoil protein family which functions as promoter of epithelial cell repair and cell proliferation, was expressed in epithelial cells in biopsies from SS patients. These studies suggest that the functional epithelium of minor salivary glands in patients with SS appears to be influenced by both intrinsic and extrinsic mechanisms of destruction, while a defensive mechanism of epithelial restoration seems to be active.     

Fine characterization of plasma‐polymerized films from a methane/air mixture

The plasma polymerization of methane/air mixtures was performed to produce a hydrophilic film on a substrate, and the obtained films were characterized with ellipsometry, elemental analysis, Fourier transform infrared spectroscopy, X‐ray photoelectron spectroscopy, atomic force microscopy, and contact‐angle measurements. Fourier transform infrared revealed that the structure of the plasma‐polymerized films changed with increasing film thickness; that is, an increase in the film thickness led to an increase in the absorbance ratio of the carbonyl band at 1664 cm^?1 to the methyl band at 1385 cm^?1. Although the contents of nitrogen and oxygen measured by elemental analysis changed with the film thickness, the contact angle and X‐ray photoelectron spectroscopy atomic ratio of the films were independent of it. Nitrogen and oxygen were contained in the bulk more than on the surface of the films. Nitrogen and oxygen were copolymerized with methane, and the properties of the obtained films were similar to those of an amide compound. © 2006 Wiley Periodicals, Inc. J Appl Polym Sci 101: 3408–3414, 2006