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.     

Chiral phase transition and equation of state in chiral imbalance

The chiral phase transition and equation of state are studied within a novel self-consistent mean-field approximation of the two-flavor Nambu-Jona-Lasinio model. In this newly developed model, modifications to the chemical μ and chiral chemical \begin{document}$\mu_5$\end{document} potentials are naturally included by introducing vector and axial-vector channels from Fierz-transformed Lagrangian to the standard Lagrangian. In the proper-time scheme, the chiral phase transition is a crossover in the \begin{document}$T-\mu$\end{document} plane. However, when \begin{document}$\mu_5$\end{document} is incorporated, our study demonstrates that a first order phase transition may emerge. Furthermore, the chiral imbalance will soften the equation of state of quark matter. The mass-radius relationship and tidal deformability of quark stars are calculated. The maximum mass and radius decrease as \begin{document}$\mu_5$\end{document} increases. Our study also indicates that the vector and axial-vector channels exhibit an opposite influence on the equation of state.     

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.     

Simultaneous Packing and Covering in the Euclidean Plane

 In this article we study the simultaneous packing and covering constants of two-dimensional centrally symmetric convex domains. Besides an identity result between translative case and lattice case and a general upper bound, exact values for some special domains are determined. Similar to Mahler and Reinhardt’s result about packing densities, we show that the simultaneous packing and covering constant of an octagon is larger than that of a circle. (Received 17 January 2001; in revised form 13 July 2001)     

The Thresholds of Survival for ann-Dimensional Food Chain Model in a Polluted Environment

The effects of toxicants on the populations for ann-dimensional food chain model in a polluted environment are studied. The thresholds between persistence and extinction of the populations are obtained as functions of model parameters and a time-varying chemical concentration.     

第一讲中子散射与散裂中子源

中子散射是研究物质微观结构和动态的理想工具之一,广泛地应用于凝聚态物质研究和应用的众多学科领域.散裂中子源能是新一代的加速器基脉冲中子源,能为中子散射提供高通量的脉冲中子.文章简明地介绍了中子散射的特点和它作为物质结构和动态探针的优越性,以及散裂中子源的基本原理、发展状况和多学科的应用优势.我国计划建设的散裂中子源CSNS中,靶站将由多片钨靶、铍/铁反射体和铁/重混凝土生物屏蔽体组成.质子束功率100kW下,脉冲中子通量约为2.4×1016n/cm2/s.第一期将设计建造高通量粉末衍射仪、高分辨粉末衍射仪、小角散射仪、多功能反射仪和直接几何非弹性散射仪等五台典型的中子散射谱仪,以覆盖大部分的中子散射研究领域.     

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.