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...     

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.     

木质素在塑料中的应用

总结了国内外近10年来木质素在塑料中的应用进展，重点对木质素在PVC、PP、PE、PF、PU等5个方面的研究成果进行了系统阐述，并对该技术的发展方向进行了分析预测。     

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.     

理想微裂纹系统中的随机扩展效应

本文讨论了在理想微裂纹系统中,由于微裂纹的随机性扩展,对微裂纹统计演化产生的效应。文中提供了一般的理论框架,给出了便于处理的转移概率的表达式。最后,用数值计算的例子展示了随机模型的统计演化特征,并比较了与确定性扩展模型下统计演化的异同。     

陆生植物黑麦草(Lolium multiflorum)对富营养化水体修复的围隔实验研究——氨氮的净化效应及其动态过程

采用浮床黑麦草（Lolium multi florum）对畜禽养殖富营养水体氨氮的净化效应及动态过程进行了研究．结果表明：浮床黑麦草对富营养水体中的氨氮具有明显的净化效果．当覆盖率30％时，对氨氮的去除率最高可达到95．89％．对其去除水体氨氮的动态过程拟合表明符合三次方程曲线．该研究为冬季陆生植物修复富营养水体提供重要依据．