CCSD(T) study on the structures and chemical bonds of AnO molecules (An = Bk–Lr)

The molecular geometries and dissociation energies of AnO (An = Bk–Lr) molecules were first obtained at thecoupled-cluster single-, double-, and perturbative triple-excitations [CCSD(T)] level of theory. Four hybrid functionals,B3LYP, M06-2X, TPSSh, and PBE0, were also employed in the calculations for the sake of comparison. In comparison ofthe CCSD(T) results, B3LYP, TPSSh, and PBE0 functionals can obtain more appropriate results than M06-2X and MP2.The analyses on molecular orbitals show that the 7s, 6d, and 5f atomic orbitals of actinide (An) atoms participate in thebonding of An–O bonds. The partial covalent nature between An and O atoms is revealed by QTAIM analyses.     

The competitive behavior for O2 and CO2 reaction during char oxy-fuel combustion: effects of temperature and inherent minerals

Journal of Thermal Analysis and Calorimetry - Coal O2/CO2 combustion is a promising carbon capture and storage technology for coal-fired power plant. Char consumption rate prediction is essential...     

航空导管弯曲试验的疲劳裂纹萌生寿命

飞行器液压导管受接头和卡箍等约束，在使用的振动环境中，会因弯曲应力而导致破裂，影响到飞行安全．本文对飞行器液压系统通用的不锈钢导管的裂纹萌生寿命进行了试验研究．首先在对8 mm、12 mm 无缺陷导管和含U 型缺口8 mm 导管的疲劳试验和有限元分析的基础上，得到了导管的最大拉应变-裂纹萌生寿命数据．然后采用基于强度极限和弹性模量估算法的Manson-Coffin 公式来预测导管裂纹萌生寿命．最后引入加载类型修正系数、表面质量修正系数、试样尺寸修正系数、应力集中敏感系数和有效应力集中系数，使修正后的公式对三种类型的导管均有较好的裂纹萌生寿命预测精度．     

Planar AIEgens with Enhanced Solid-State Luminescence and ROS Generation for Multidrug-Resistant Bacteria Treatment

Planar luminogens have encountered difficulties in overcoming intrinsic aggregation-caused emission quenching by intermolecular π-π stacking interactions. Although excited-state double-bond reorganization (ESDBR) can guide us on designing planar aggregation-induced emission (AIE) luminogens (AIEgens), its mechanism has yet been elucidated. Major challenges in the field include methods to efficiently restrict ESDBR and enhance AIE performance without using bulky substituents (e.g., tetraphenylethylene and triphenylamine). In this study, we rationally developed fluoro-substituent AIEgens with stronger intermolecular H-bonding interaction for restricted molecular motions and increased crystal density, leading to decreased nonradiative decay rate by one order of magnitude. The adjusted ESDBR properties also show a corresponding response to variation in viscosity. Furthermore, their aggregation-induced reactive oxygen species (ROS) generations have been discovered. The application of such planar AIEgen in treating multidrug-resistant bacteria has been demonstrated in a mouse model. The relationship between ROS generation and distinct E/Z-configurational stacking behaviors have been further understood, providing a design principle for synthesizing planar AIEgen-based photosensitizers.     

Characterization of a pectic polysaccharide from the fruit of <Emphasis Type="Italic">Ziziphus jujuba</Emphasis>

A pectic polysaccharide was isolated from the fruits of Ziziphus jujuba Mill. cv. jinsixiaozao Hort. and its structure was characterized by acid hydrolysis, methylation, and NMR spectroscopies. The purified fraction Ju-B-7 had a molecular mass of over 2000 kDa. Chemical and spectroscopic analyses indicated that Ju-B-7 is composed mainly of α-1,4-linked D-galactopyranosyluronic acid and 1,2-linked L-rhamnose with a molar ratio of 8.1:1. It can significantly stimulate spleen cell proliferation in vitro (P<0.01, 10 μmg/mL). Published in Khimiya Prirodnykh Soedinenii, No. 4, pp. 311–312, July–August, 2007.     

度量空间的CS-π映象

讨论了具有紧可数点星网的空间与度量空间的CS-π映象之间的关系．     

On semi cover-avoiding subgroups of finite groups

A subgroup H of a finite group G is said to have the semi cover-avoiding property in G if there is a normal series of G such that H covers or avoids every normal factor of the series. In this paper, some new results are obtained based on the assumption that some subgroups have the semi cover-avoiding property in the group.     

局部可分度量空间闭s映象的注记

该文讨论局部可分度量空间闭s映象的分解定理, 证明了正则的Fréchet空间是局部可分度量空间的闭s映象当且仅当满足如下条件: 具有点可数的cs*网, 第一可数的闭子空间是局部可分的, 且Lindelof的闭子空间是可分的.     

子群次正规性对有限群可解性的影响

考查了次正规子群对有限群结构的影响,得到有限群可解的若干充分条件和超可解的一个充分条件.