一种基于仿真资源包的虚拟教学训练系统设计与实现

国防现代化的加速发展对人才培养提出了更高的要求;为了更便捷、更高效的培训部队人才,用最低的消耗实现最佳的训练效果,提出了一种基于仿真资源包的虚拟教学训练系统设计与实现方法;支持仿真资源包的自定义扩展,采用资源包加运行平台的技术架构,满足了结构原理、岗位操作、维护保养、故障排除等方面的训练需求,构建了集教、学、训、考等功能于一体的虚拟教学训练系统;最后应用实例表明,该系统可有效满足教学需求,节省教学资源,提高教学效率,取得了良好的应用效果。     

Extensive theoretical study on electronically excited states and predissociation mechanisms of sulfur monoxide including spin-orbit coupling

The potential energy curves of the 69 Ω states generated from the 24 Λ-S states of sulfur monoxide are calculated for the first time using the internally contracted multireference configuration interaction method with the Davidson correction and the entirely uncontracted aug-cc-pV5Z basis set. Spin-orbit coupling is taken into account by the state interaction approach with the full Breit-Pauli Hamiltonian. Very good agreement is achieved between our computed spectroscopic properties and the available experimental data. The transition properties of the B(3)Σ(-) -X(3)Σ(-) and (4)1-X0(+) transitions are predicted, and our computed Franck-Condon factors and radiative lifetimes match the experimental results very well. The predissociation mechanisms are investigated, and various new predissociation channels are located. We present a new interpretation on the breaking-off of the rotational levels of the B(3)Σ(-) lower vibrational states observed in experiment, and propose that the predissociation is induced by the Coriolis coupling between the B(3)Σ(-) rovibrational levels and the A(3)Π state. Our calculations indicate that, at ν' = 9, the B(3)Σ(-) state predissociates via the C(3)Π state; around ν' = 14, three spin-orbit-induced predissociation pathways via (1)(5)Σ(+) , (2)(5)Π, and e(1)Π would be open; around ν' = 17, the pathways via (2)(1)Σ(+) , (2)(3)Σ(+) and (2)(5)Σ(+) would contribute. These satisfactorily explain the experimental results about the diffuseness of the B(3)Σ(-) bands. Furthermore, various predissociation pathways of the C'(3)Π state are predicted, through which the C'(3)Π state could predissociate rapidly.     

The infrared spectroscopic characteristics of peripheral octa-substituted phthalocyanines with hexylsulfonyl groups

The infrared spectroscopic data for a series of three 2,3,9,10,16,17,23,24-octakis(hexylsulfonyl)phthalocyanine compounds with eight strong electron-withdrawing hexylsulfonyl groups at the peripheral positions M[Pc(SO₂C₆H₁₃)₈] [M = 2H (1), Cu (2), Zn (3)] have been collected with resolution of 2 cm⁻¹. The infrared spectra of compounds 1 and 3 have also been calculated at the density functional B3LYP level. Detailed assignments of the vibrational bands in the IR spectra have been achieved through comparison of the experimental and calculated results. The influence of the metalation and the substitution of eight strong electron-withdrawing alkylsulfonyl groups on the IR characteristics of the phthalocyanines has been discussed based on the comparison between corresponding data.     

Interaction Between Plumbagin and Human Serum Albumin by Fluorescence Spectroscopy

The interaction of plumbagin (PLU) with human serum albumin (HSA) in physiological buffer (pH=7.4) was studied by fluorescence spectroscopy. Results obtained from analysis of the fluorescence spectra indicated that PLU has a strong ability to quench the intrinsic fluorescence of HSA through a static quenching procedure. Fluorescence quenching data revealed that the quenching constants (K) are 4.43×10⁴, 3.26×10⁴ and 1.69×10⁴ L?mol^?1 at 293, 303 and 313 K, respectively. The thermodynamic parameters ΔH° and ΔS° were calculated to be ?36.63 kJ?mol^?1, and ?35.702 J?mol^?1?K^?1 respectively, which suggested that van der Waals interactions and hydrogen bonds play a major role in the interaction of PLU with HSA. The distance between donor (HSA) and acceptor (PLU) was calculated to be 3.76 nm based on Förster’s non-radiative energy transfer theory. The results of synchronous fluorescence spectra showed that binding of PLU to HSA can induce conformational changes in HSA.     

Preparation and characterization of modified graphite oxide/poly(propylene carbonate) composites by solution intercalation

Modified graphite oxide (MGO)/Poly (propylene carbonate) (PPC) composites with excellent thermal and mechanical properties have been prepared via a facile solution intercalation method. An intercalated structure of MGO/PPC composites was confirmed by X-ray diffraction and scanning electron microscope. The thermal and mechanical properties of MGO/PPC composites were investigated by thermal gravimetric analysis, differential scanning calorimetric, dynamic mechanical analysis, and electronic tensile tester. Due to the nanometer-sized dispersion of layered graphite in PPC matrix and the strong interfacial interaction between MGO and PPC, the prepared MGO/PPC composites exhibit improved thermal and mechanical properties in comparison with pure PPC. Compared with pure PPC, the MGO/PPC composites show the highest thermal stability and the T_g is 13.8 °C higher than that of pure PPC, while the tensile strength (29.51 MPa) shows about 2 times higher than that of pure PPC when only 3.0 wt.% MGO is incorporated. These results indicate that this approach is an efficient method to improve the properties of PPC.     

Enantioselective total synthesis of (-)-kibdelone C

The kibdelones are aromatic polyketide natural products featuring isoquinolinone and tetrahydroxanthone ring systems. They display potent cytotoxicity toward a range of human cancer cell lines. Here, we present an enantioselective total synthesis of kibdelone C that utilizes a Shi epoxidation to establish the absolute and relative stereochemistry, an acid-catalyzed cyclization to form the tetrahydroxanthone, and a C-H arylation to complete the hexacyclic skeleton.     

A New Pyridoxal Derivative for Transamination of N‐Terminus of Proteins

A new pyridoxal‐5‐phosphate (PLP) derivative FHMDP was developed for the transamination of different peptides with three most hindered amino acid residues (Leu, Ile, Val) as their N‐terminus. Compared to the previously reported reactions of PLP derivatives, the N‐terminus transamination could be accomplished efficiently with the new compound.     

ICP-AES法测定烟花爆竹中16种化学成分的不确定度评定

采用电感耦合等离子体-原子发射光谱(ICP-AES)法测定烟花爆竹中16种化学成分并对测定结果的不确定度进行了评定和计算,提供了评定过程所需的各参数的采集和计算方法,定量表征了测定结果的可信程度.由计算得到的合成标准不确定度可以看出,不确定度主要来源于校准曲线的非线性,从而对此测定方法的可行性和准确性进行了科学的判断.     

Metal-carboxylate coordination polymers with redox-active moiety of tetrathiafulvalene (TTF)

Though numerous metal-organic frameworks or polymers have been reported, the organic building blocks are usually not redox-active. On the other hand, some mono-, di- or tri-nuclear compounds with tetrathiafulvalene (TTF) have been prepared, although little is known about the coordination polymers combined with paramagnetic metals and organic TTF ligands. We report herein a series of coordination polymers of copper(II) and manganese(II) with TTF dicarboxylate ligand (L). Compound 1, [CuL(2,2-bpy)](n), is a one-dimensional (1-D) coordination polymer with five-coordinated square-pyramidal Cu(II) centers. Mn(II) complex 2, [MnL(2,2-bpy)](n), also takes a 1-D structure, showing a double-bridged mode by carboxylate groups. The 4,4-bipyridine compound 3, [MnL(4,4-bpy)(H(2)O)](n)·CH(3)CN, takes a 2-D grid network. A zinc(II) compound 4, [ZnL(4,4-bpy)(H(2)O)](n)·CH(3)CN, isomorphous structure with 3, is also presented. The electrochemical properties of the solid-state compounds were investigated by cyclic voltammetry using surface-modified electrodes. As usually observed in TTF derivatives, two sets of redox-waves were observed. The values of E(1/2)(1) of compounds 1-4 are in the order of 2(Mn) ≈ 3(Mn) < 1(Cu) < 4(Zn), indicating that the metal coordination can affect the potential shift of the TTF ligand. Weak antiferromagnetic exchanges are observed for compounds 1, 2, and 3.