Outer-Shell Self-Supported Nickel Catalysts for the Synthesis of Polyolefin Composites

In situ heterogeneous olefin polymerization has attracted much attention for the synthesis of polyolefin composites. However, the complicated syntheses of specially designed catalysts or the detrimental effects of interactions between catalyst and solid supports pose great challenges. In this contribution, an outer-shell self-supporting strategy was designed to heterogenize nickel catalysts on different fillers via precipitation homopolymerization of ionic cluster type polar monomer. These catalysts demonstrated high activity, good product morphology control, and stable performances in ethylene polymerization and copolymerization. Moreover, various polyolefin composites with great mechanical and customized properties can be efficiently synthesized.     

单个、自生的RP-Au-PR结构增强金属纳米团簇的光致发光量子产率19倍

膦保护金纳米团簇的研究可追溯到1969年,"RP-Au-PR"(R为烷基)结构在膦保护的金纳米团簇上目前还未见报道,而相似的"RS-Au-SR"结构在硫醇保护金纳米团簇中经常被发现,其具有多种功能(例如增强团簇发光).本工作以双膦作为配体成功合成出原予层次单分布的金银纳米团簇[Au10Ag4(Dppp)5Cl4]Cl2...     

合肥秋季气溶胶光学特性及来源分析

气溶胶通过吸收和散射效应与太阳辐射相互作用,对地球辐射收支和气候造成扰乱,对云凝结核形成和云的光学性质造成间接影响。利用黑碳仪和积分浊度计于2019年11月5日至12月10日在合肥市分别开展了气溶胶吸收系数(σ_ap)、散射系数(σ_sp)的外场观测,结合气象数据,分析了气溶胶吸收系数(σ_ap)、散射系数(σ_sp)的日变化特征及风依赖性。结果表明,合肥市秋季PM_2.5,σ_sp和σ_ap均值分别为(43±25) μg·m-3,(238.70±161.52) Mm-1,(32.04±17.01) Mm-1。研究期间σ_sp,σ_ap的时间变化趋势与PM_2.5较为一致。PM_2.5,σ_sp和σ_ap均具有显著的双峰日变化特征,分别在早8点至10点和晚20点至21点出现峰值,主要与交通排放和气象条件有关。合肥市气溶胶光学性质的风依赖性主要体现在PM_2.5,σ_ap与σ_sp的高值大多处在弱风(风速<3 m·s-1)的区域,低温高湿小风的天气条件有利于污染物的积累和形成,但较高的风速也易输送周边的污染物,σ_sp和σ_ap部分高值主要受西北风向的污染气团影响。同时,基于HYSPLIT后向轨迹模型,通过聚类分析不同输送途径的空间特征,并利用潜在源贡献法(PSCF)和浓度权重轨迹法(CWT),探讨了研究期内合肥σ_sp的潜在源区分布及其贡献特性。结果发现污染气团主要来源于合肥的西北方向,占比最高的气团1和3来自于内蒙古自治区和新疆维吾尔自治区,而对散射系数贡献较大的气团2来自于陕西省宝鸡市,气团6源于内蒙古,途径山西省、山东省、江苏省,从安徽省的东南方向到达合肥,携带较多的污染物。PSCF较大值(>0.5)主要分布在合肥的西北方向和西南方向。合肥冬季CWT高值主要分布在河南省东北部、山东省西南部、安徽省北部地区。尤其是山东济宁市、河南商丘市的污染物远距离传输是影响合肥地区秋季空气质量的重要源区。     

Bulky iminophosphine-based nickel and palladium catalysts bearing 2,6-dibenzhydryl groups for ethylene oligo-/polymerization

A series of 2,6-dibenzhydryl substituted bulky Ni and Pd complexes containing P,N-chelating ligands, {[2,6-(Ph₂CH)₂-4-R-C₆H₂-N=CH-C₆H₄-2-PPh₂]MX₂; MX₂ =NiBr₂; R = Me ( Ni1 ); R = F ( Ni2 ); MX₂ =PdCl₂, R = Me ( Pd1 )}, have been prepared and used as catalyst precursors for ethylene oligo-/polymerization. Compared to the corresponding 2,6-diisopropyl Ni catalyst, these bulky Ni precatalysts activated by Et₂AlCl exhibited excellent catalytic performance toward ethylene polymerization with activity of up to 1.90 × 10⁵ g PE (mol Ni)⁻¹ h⁻¹, and result in semicrystalline PEs with high molecular weight. The catalytic performance of these bulky P,N-type complexes was significantly improved by introducing two ortho-dibenzhydryl on the N-aryl substituents. However, the formation of C₁₀–C₂₄ oligomers were generated using their palladium catalysts through ethylene oligomerization at high temperatures.     

β-PtO2: Phononic,thermodynamic, and elastic properties derived from first-principles calculations

β-PtO₂ is a useful transition metal dioxide, but its fundamental thermodynamic and elastic properties remain unexplored. Using first-principles calculations, we systematically studied the structure, phonon, thermodynamic and elastic properties of β-PtO₂. The lattice dynamics and structural stability of β-PtO₂ under pressure were studied using the phonon spectra and vibrational density of states. The vibrational frequencies of the optical modes of β-PtO₂ increase with elevating pressure; this result is comparable with the available experimental data. Then, the heat capacities and their pressure responses were determined based on the phonon calculations. The pressure dependence of the Debye temperature was studied, and the results were compared in two distinct aspects. The elastic moduli of β-PtO₂ were estimated through the Voigt–Reuss–Hill approximation. The bulk modulus of β-PtO₂ increases linearly with pressure, but the shear modulus is nearly independent of pressure. Our study revealed that the elastic stiffness coefficients C₄₄, C₅₅ and C₆₆ play a primary role in the slow variation of the shear modulus.     

Structural bioinformatics-based identification of putative plant based lead compounds for Alzheimer Disease Therapy

Plant based lead compounds have been historically incredible as a source of therapeutic agents for various complex disorders including Alzheimer’s disease (AD). AD is one of the leading neurodegenerative disorder in which the underlying risk factors remain largely unclear and presently, there is no disease modifying treatment available. Despite its potential, to date only few compounds have entered for clinical trials. Herein, we described the identification of plant based lead compounds for treatment of AD through an integrative approach of pharmacokinetics and structure bioinformatics approach. In particular we performed screening of lead compounds from 3 traditional medicinal plants namely Withania somnifera, Bacopa monnieri and Morus alba, which are known to have potential for treatment of neurodegenerative disease. We retrieved a total of 210 plant based compounds of which 21 compounds were screened based on their pharmacokinetic properties. Further, Docking study against 7 known AD associated targets were carried out to identify the binding sites and direct interacting residues. In addition we investigate the stable and reliable binding mechanism of top such plant compounds against 3 targets through molecular docking followed by Molecular Dynamic(MD) simulation. The results obtained in the study revealed that 3 drug compounds namely Morusin (MRSN), Withanone (WTHN) and 27-Hydroxywithanolide B (HWTHN) were identified as putative lead compounds against mono amine oxidase (MAOB), Beta-secretase 1(BACE1) and phosphodiesterase 4D.     

High-frequency magnetoresonance absorption in amorphous magnetic microwires

The Fe₆₉Si₁₆B₁₀C₅, Co₇₅Si₁₀B₁₅, Co₆₈Mn₇Si₁₀B₁₅ amorphous microwires have been studied by the magnetoresonance absorption technique in the X (9.5 GHz), K (20–27 GHz) and Q (30–37 GHz) frequency bands. The specimens under study were metal threads of about 5 μm in diameter coated with dielectric Pyrex layer with thickness 5 μm. The dependences of magnetic resonance spectra on frequency and wire orientation have been measured. The analysis of the resonance signal parameters has revealed that well-known classical equations for FMR in a cylindrical-shaped sample could not be applied for these microwires. It is shown that due to the skin depth effect the model of hollow cylindrical tube has to be applied to explain the experimental results in the frequency range measured. The values of saturation magnetization, g-factor and anisotropy field have been estimated from the frequency dependence of the field for resonance.     

表面增强拉曼散射方法检测公共安全类毒物的研究进展

公共安全类毒物直接威胁人们的生命健康安全。表面增强拉曼散射(SERS)技术的超灵敏特点为复杂基质中痕量毒物的快速检测提供了分析策略,极大地拓展了其应用范围,有着广阔的应用前景。该文综述了SERS技术在公共安全类物质检测方面的研究进展,包括对节球藻毒素、芥子气、琥珀胆碱、甲基对硫磷、氰化物、汞离子、亚硝酸盐等毒物的检测。从基底种类的选择和评估、检测限、重复性和实际应用的角度介绍了检测体系的建立过程。分析了这些方法及其在应用中面临的技术挑战与机遇,展望了SERS技术解决现场实际检测难题的发展方向。     

Exploring the uncertainties in theoretical predictions of nuclear β-decay half-lives

Nuclear β-decay half-lives are predicted based on an empirical formula and the mass predictions from various nuclear models.It is found that the empirical formula can reproduce the nuclearβ-decay half-lives well,especially for short-lived nuclei with T_1/2<1s.The theoretical half-life uncertainties fromβ-decay energies and the parameters of the empirical formula are further investigated.It is found that the uncertainties of the half-lives are relatively large for heavy nuclei and nuclei near the neutron-drip line.For nuclei on the r-process path,the uncertainties for those with N=126 are about one order of magnitude,which are much larger than the uncertainties for those with N=50 and 82.However,theoretical uncertainties from the parameters of the empirical formula are relatively small for the nuclei on the r-process path,which indicates that the empirical formula is very suitable for predicting theβ-decay half-lives in r-process simulations.