ThH5: An Actinide-Containing Superhalogen Molecule

Thorium and its compounds have been widely investigated as important nuclear materials. Previous research focused on the potential use of thorium hydrides, such as ThH₂, ThH₄, and Th₄H₁₅, as nuclear fuels. Here, we report studies of the anion, ThH₅⁻, by anion photoelectron spectroscopy and computations. The resulting experimental and theoretical vertical detachment energies (VDE) for ThH₅⁻ are 4.09 eV and 4.11 eV, respectively. These values and the agreement between theory and experiment facilitated the characterization of the structure of the ThH₅⁻ anion and showed its neutral counterpart, ThH₅ to be a superhalogen. ThH₅⁻, which exhibits a C_4v structure with five Th−H single bonds, possesses the largest known H/M ratio among the actinide elements, M. The adaptive natural density partitioning (AdNDP) method was used to further analyze the chemical bonding of ThH₅⁻ and to confirm the existence of five Th−H single bonds in the ThH₅⁻ molecular anion.     

Surface modification boosts exciton extraction in confined layered structure for selective oxidation reaction

Science China Chemistry - Extracting photogenerated species from bulk to surface is an essential process for gaining efficient semiconductor-based photocatalysis. However, compared with charged...     

Nickel-Catalyzed Cross-Coupling of Ethyl Chlorofluoroacetate with Aryl Bromides

A combinatorial nickel-catalyzed monofluoroalkylation of aryl bromides with the industrial raw regent ethyl chlorofluoroacetate has been developed. The two key factors to successful conversion are the combination of nickel with readily available nitrogen and phosphine ligands and the using of a mixture of different solvents. Mechanistic investigations indicated a new zinc regent might generated in situ and be involved in the reaction process.     

基于无机纳米材料的抗菌抗病毒功能涂层和薄膜

COVID-19在全球的大流行对人类的健康生活和社会的正常运行都造成了严重的危害. 阻断致病微生物通过受污染表面与人类间接接触传播, 或者避免与其直接接触是保护我们免受伤害的主要方法. 目前的解决措施包括设计开发抗菌抗病毒表面涂层和研发由自清洁薄膜或织物制成的个人防护设备. 综述了近年来几种研究广泛的金属、金属氧化物、金属有机框架材料等用于抗菌抗病毒涂层或薄膜的工作, 对其作用机制和微生物灭活效果进行了总结讨论, 并且评估了其本身的毒性以及实际应用的局限性, 最后就抗菌抗病毒涂层和薄膜开发的挑战和新兴研究方向提出了未来展望.     

Prediction of allergic reaction risk of Shenmai injection based on real-world evidence coupled with UPLC–Q-TOF-MS

The allergic reaction (AR) of Chinese herbal injection (CHI) has become one of the most noticeable focuses of public health in China. However, it still remains a considerable controversy as to whether low-molecular-weight components in CHI have potential sensitization. In this study, the relationship between AR and low-molecular-weight component profile of Shenmai injection was explored by an interdisciplinary technology integrating real-world evidence and ultra-performance liquid chromatography–quadrupole time-of-flight mass spectroscopy (UPLC–Q-TOF-MS). The AR information of hospitalized patients was obtained by comprehensively analyzing real-world evidence from January 2015 to June 2019 at two Chinese hospitals. The UPLC–Q-TOF-MS was exploited to systematically investigate the low-molecular-weight component profile with 50–1500 m/z mass range, and 3725 MS1 peaks were detected. The optimized partial least squares discriminant analysis model was established to map the influence of low-molecular-weight components on AR. The results of this study showed that high levels of organic acids administered intravenously might be a potential risk factor for inducing AR. By using this method, Shenmai injection with high AR risk could be recognized precisely with 100% accuracy before clinical use.     

On the rainbow matching conjecture for 3-uniform hypergraphs

Aharoni and Howard and, independently, Huang et al. (2012) proposed the following rainbow version of the Erdős matching conjecture: For positive integers n, k and m with n ⩾ km, if each of the families \(F_{1},\ldots,F_{m}\subseteq\left(\begin{array}{c}[n]\\ k\end{array}\right)\) has size more than \(\max\{\left(\begin{array}{c}n\\ k\end{array}\right)-\left(\begin{array}{c}n-m+1\\ k\end{array}\right),\left(\begin{array}{c}km-1\\ k\end{array}\right)\}\), then there exist pairwise disjoint subsets e₁,…,e_m such that e_i ∈ F_i for all i ∈ [m]. We prove that there exists an absolute constant n₀ such that this rainbow version holds for k = 3 and n ⩾ n₀. We convert this rainbow matching problem to a matching problem on a special hypergraph H. We then combine several existing techniques on matchings in uniform hypergraphs: Find an absorbing matching M in H; use a randomization process of Alon et al. (2012) to find an almost regular subgraph of H − V(M); find an almost perfect matching in H − V(M). To complete the process, we also need to prove a new result on matchings in 3-uniform hypergraphs, which can be viewed as a stability version of a result of Łuczak and Mieczkowska (2014) and might be of independent interest.

     

微区X射线荧光成像技术在岩心分析中的应用

微区X射线荧光（Micro-XRF）分析技术是通过微小的X射线光束照射样品，对样品进行原位成分观测的无损分析手段之一，具有灵敏度高、速度快和准确性高的特点。采用微区X射线荧光光谱仪（M6 JETSTREAM）对安徽铜陵冬瓜山铜矿床四段岩心样品进行面扫描，分析不同矿层共17种元素区域分布特征、空间分布规律及组合关系等，结果表明：（1）Cu和Fe两种成矿元素高值空间分布区域基本不重叠，S与Fe分布范围高度重叠，关系密切，微量元素Ni，Bi，Pb，Zn，Si，Na与Cu密切相关，而Ti，Al，K与Fe具有弱相关性；（2）垂向上，Fe元素含量随深度增加逐步增大，而Cu元素含量呈降低趋势，其他元素也随深度呈下降趋势；（3）元素分布受石炭纪中期海底喷流沉积成矿作用和岩浆热液成矿作用叠加改造作用明显；（4）该钻孔矿石矿物以磁黄铁矿、黄铜矿和黄铁矿为主，垂向上组合规律明显，脉石矿物以石英、石榴子石和透辉石为主。该技术通过分析元素空间分布规律、相关性以及矿物组合和分配关系等可对元素富集和运移以及对矿床的成矿机制、成因模式等地质环境和地质过程提供新认识和新证据。结合矿床地球化学特征的分布模式，微量元素可作为寻找主矿种的指示元素，为深部找矿提供依据。此外，该技术能作为预分析技术快速筛选出感兴趣的信息和位置，为后期各种更高精度的微区分析提供不同尺度、不同层次的元素分布信息。     

Development of LBGK and incompressible LBGK‐based lattice Boltzmann flux solvers for simulation of incompressible flows

This paper presents lattice Boltzmann Bhatnagar–Gross–Krook (LBGK) model and incompressible LBGK model‐based lattice Boltzmann flux solvers (LBFS) for simulation of incompressible flows. LBFS applies the finite volume method to directly discretize the governing differential equations recovered by lattice Boltzmann equations. The fluxes of LBFS at each cell interface are evaluated by local reconstruction of lattice Boltzmann solution. Because LBFS is applied locally at each cell interface independently, it removes the major drawbacks of conventional lattice Boltzmann method such as lattice uniformity, coupling between mesh spacing, and time interval. With LBGK and incompressible LBGK models, LBFS are examined by simulating decaying vortex flow, polar cavity flow, plane Poiseuille flow, Womersley flow, and double shear flows. The obtained numerical results show that both the LBGK and incompressible LBGK‐based LBFS have the second order of accuracy and high computational efficiency on nonuniform grids. Furthermore, LBFS with both LBGK models are also stable for the double shear flows at a high Reynolds number of 10⁵. However, for the pressure‐driven plane Poiseuille flow, when the pressure gradient is increased, the relative error associated with LBGK model grows faster than that associated with incompressible LBGK model. It seems that the incompressible LBGK‐based LBFS is more suitable for simulating incompressible flows with large pressure gradients. Copyright © 2014 John Wiley & Sons, Ltd.