Constructing the Co cyclic Structures for Crossed Copro duct Coalgebras

In this paper, we construct a cocylindrical object associated to two coal-gebras and a cotwisted map. It is shown that there exists an isomorphism between the cocyclic object of the crossed coproduct c...     

真空离心浓缩/气相色谱-质谱联用法测定白酒中6种邻苯二甲酸酯类增塑剂

建立了测定白酒中6种邻苯二甲酸酯类增塑剂的真空离心浓缩/气相色谱-质谱联用(GC-MS)分析方法。样品经真空离心浓缩,正己烷提取,取上层正己烷,4000r/min离心5min,采用GC-MS测定,外标法定量。在0.10～5.00μg/mL范围内,相关系数r20.992,样品在0.10～2.00 mg/kg范围内加标,平均回收率在88.83%～111.67%之间,相对标准偏差(RSD)为4.85%～11.35%,检出限(LOD)在0.02～0.05 mg/kg之间。采用该方法对16个白酒样品进行测定,结果表明该法简便、快速、结果准确可靠、灵敏度高,能够满足白酒中6种邻苯二甲酸酯增塑剂检测需求。     

Synthesis and Crystal Structure of the Coordination Polymer of Ni-Mo8-Pyrazinecarboxylic Acid

An inorganic–organic hybrid compound [Ni₄(pzac)₄(H₂O)₈(β-Mo₈O₂₆)]·2H₂O (1), pzac = 2- pyrazinecarboxylic acid, was synthesized hydrothermally and characterized by IR spectrum, TGA, X-ray single-crystal diffraction. Photoluminescence property has been investigated. In 1 pzac coordinates to Ni1 with a chelating mode and bridges Ni2 forming a one-dimensional undulate chain structure. Ni atom accepts a terminal oxygen atom of [β-Mo₈O₂₆]^4? anion with a little longer Ni–O distances of 2.685 Å and 2.767 Å. [β-Mo₈O₂₆]^4? anion links four Ni atoms of four chains, forming a three-dimensional covalent framework. Lattice water molecules fill the vacancies of the framework.     

Two Bisupporting Keggin-Type POM-Based Hybrids Decorated by [Zn(phen)2]2+ Fragments

Two bisupporting Keggin-type polyoxoanion-based hybrids decorated by [Zn(phen)₂]²⁺ complexes, [Zn(phen)₂]₂(PW ₁₁ ^VI W^VO₄₀) (1) and K[Zn(phen)₂(H₂O)]₂(OH) (SiW₁₂O₄₀)·H₂O (2) (phen = 1,10′-phenanthroline), have been hydrothermally synthesized, and characterized by elemental analysis, IR spectra, UV–Vis spectrum, X-ray photoelectron spectroscopy (XPS), thermogravimetric analysis, and single-crystal X-ray diffraction. The structural analyses reveal that compound 1 consists of a 0D bisupporting Keggin-type heteropoly blue cluster obtained by using reductant glucose, which is grafted by two [Zn(phen)₂]²⁺ fragments; compound 2 presents a 1D infinite chain, which is constructed from bisupporting [SiW₁₂O₄₀]^4? polyoxoanions decorated by [Zn(phen)₂(H₂O)]²⁺ fragments and K⁺ ions. Additionally, the electrochemical behaviors of two compounds were studied.     

Structure,equation of state and elasticity of crystalline HNIW by molecular dynamics simulations

We have performed theoretical investigations on the structure, equation of state (EOS), elasticity, and mechanical properties of 2, 4, 6, 8, 10, 12-Hexanitrohexaazaisowurzitane (HNIW) energetic material by molecular dynamics (MD) simulations. The lattice parameters and equations of state of the four polymorphs (ε-, γ-, β-, and α-HNIW) under high pressure are calculated. Our calculated results agree with the previous experiments and theoretical calculations. Meanwhile, the elastic constants and some other mechanical properties of the most stable ε-HNIW under high pressure and temperature are predicted successfully.     

Mn(SiO2)3(M=Fe,Co,Ni;n=1-3)团簇的几何结构、光电性质及磁性

基于密度泛函理论中的广义梯度近似系统研究M_n(SiO₂)₃(M=Fe,Co,Ni;n=1-3)团簇的几何结构、光电性质和磁学性质.结果表明:Fe,Co原子相对于Ni原子更易于在(SiO₂)₃团簇上聚集;通过分析团簇的分裂途径及其产物,发现稳定性较好的氧化硅是一种很好的用于负载过渡金属"岛膜"的载体材料;M_n(SiO₂)₃团簇的能隙恰好位于近红外光谱范围内.通过磁性分析发现,该复合团簇的磁矩主要局域在过渡金属原子周围,而且,Fe₂(SiO₂)₃和Co₃(SiO₂)₃具有相对较大的磁矩,这主要源于过渡金属原子的d轨道间相互耦合.能隙和磁性两方面性质进一步肯定了二氧化硅磁性复合材料在医学界被用作光动力靶向治疗的可观前景.     

Pb~(2+)掺杂导致的CaF_2中Yb~(3+)离子三聚体合作发光猝灭

利用978 nm近红外光激发样品Ca F2∶Pb2+,Yb3+,在室温下观察到二价Pb2+离子在383 nm附近的紫外上转换发光。该发射峰对应于Pb2+离子的3P0"1A1g(1S0)跃迁。瞬态光谱测量结果表明:在这个材料体系中,Pb2+离子的激发来自于Yb3+离子三聚体的合作敏化。但是随着Pb2+离子掺杂浓度的提高,Yb3+离子三聚体遭到结构性破坏,导致其合作发光减弱。本文首次利用Pb2+离子掺杂造成Yb3+离子三聚体的结构性破坏,从而引起合作荧光猝灭,并对在Ca F2基质中因其他二价离子的掺入而造成的Yb3+三聚体合作发光猝灭给予了合理的解释。     

一类超椭圆曲线上的有理点

设p为素数,r≥0是整数.利用广义Fermat方程的深刻结论证明了：若3≤q<100,q≠31,则当p≥5时,超椭圆曲线y^p=x（x+q^r）上仅有平凡的有理点y=0;当q=5,11,23,29,41,47,59,83时,给出了该超椭圆曲线所有的有理点（x,y）.特别地,当q=3且r=1时,证明了超椭圆曲线y^p=x（x+3）仅在p=2时有非平凡的有理点（x,y）,并给出了此时所有的非平凡有理点.     

Theoretical study on the mechanism of the reaction of FOX-7 with OH and NO2 radicals: bimolecular reactions with low barrier during the decomposition of FOX-7

The decomposition of 1,1-diamino-2,2-dinitroethene (FOX-7) attracts great interests, while the studies on bimolecular reactions during the decomposition of FOX-7 are scarce. This study for the first time investigated the bimolecular reactions of OH and NO₂ radicals, which are pyrolysis products of ammonium perchlorate (an efficient oxidant usually used in solid propellant), with FOX-7 by computational chemistry methods. The molecular geometries and energies were calculated using the (U)B3LYP/6-31++G(d,p) method. The rate constants of the reactions were calculated by canonical variational transition state theory. We found three mechanisms (H-abstraction, OH addition to C and N atom) for the reaction of OH + FOX-7 and two mechanisms (O abstraction and H abstraction) for the reaction of NO₂ + FOX-7. OH radical can abstract H atom or add to C atom of FOX-7 with barriers near to zero, which means OH radical can effectively degrade FOX-7. The O abstraction channel of the reaction of NO₂ + FOX-7 results in the formation of NO₃ radical, which has never been detected experimentally during the decomposition of FOX-7.     

弱M-可补子群对合成因子的影响

设G是有限群,P是G的一个Sylow p-子群,1<≤P。考虑|G|的素因子5和7,利用P的每一个阶为|D|的子群H在G中的弱M-可补性质,进一步探究了G的合成因子的结构。