新核素278113的基态特性及其α衰变链的研究

用形变的相对论平均场模型,Skyrme-Hartree-Fock模型及宏观-微观模型研究了新核素²⁷⁸113及其α衰变链的α衰变能和半衰期.计算的α衰变能同实验数据比较符合,相应的半衰期也在合理的范围内.计算进一步表明形变对超重核的基态性质有重要影响.     

The energy and structure of (0 0 1) twist grain boundary in noble metals

The relaxed energy and structure of (0 0 1) twist grain boundary (GB) in noble metals Au, Ag and Cu are simulated by the MAEAM. In-boundary translation between two adjacent grains results in a periodic energy variation and the period is a square with the side length L_Σ/Σ. The lowest energy appears when the two grains are translated relatively to either corner or center of the periodic square. The relaxed GB energy increases smoothly for low-angle boundaries and levels off for larger-angle boundaries except a cusp appeared at θ = 36.87° (Σ = 5). After relaxation, the symmetry of the GB structure is not changed but the displacement of the atoms parallel to the GB plane decreases with increasing the distance of the atoms from the GB plane.     

Hydrothermal Synthesis and Crystal Structure of a Cadmium（Ⅱ） Polymer with One-dimensional Chain Structure： [Cd（MDPPz）（BDC）（H2O）]n

A metal-organic coordination compound formulated as [Cd(MDPPz)(BDC)(H2O)]n 1 (MDPPz=11-methyldipyrido[3,2-a:2',3'-c]phenazine,BDC=1,4-benzenedicarboxylate) has been hydrothermally synthesized and structurally characterized by elemental analysis,IR spectrum,fluorescence spectrum and single-crystal X-ray diffraction. The title compound crystallizes in the monoclinic system,space group C2/c,with a=30.673(8),b=9.623(3),c=20.784(6) ,β=98.646(3)o,V=6065(3)3,C27H17CdN4O5,Mr=589.85,Dc=1.292 g/cm3,μ(MoKα)=0.757 mm-1,F(000)=2360,Z=8,the final R=0.0381 and wR=0.0855 for 4191 observed reflections (I>2σ(I)). 1 exhibits blue fluorescence property at room temperature.     

A New 4.0-Generation Dendrimer Phosphorescence Labeling Reagent and Its Application to Determination of Trace Alkaline Phosphatase by Affinity Adsorption Solid Substrate-room Temperature Phosphorimetry

A Triton X-100-4.0G-D （4.0G-D refers to a 4.0-generation dendrimer） was brought forward as a new phosphorescence labeling reagent. Two types of specific affinity adsorption （AA） reactions （direct method and sandwich method） were carried out between the labeling product of Triton X-100-4：0G-D-Wheat germ agglutinin （WGA） and alkaline phosphatase （ALP）, the product of AA reaction preserved the good characteristics of room temperature phosphorescence （RTP） of 4.0G-D and △Ip of the product was proportional to the content of ALP. According to the fact stated above, a new method for the determination of trace ALP by affinity adsorption solid substrate-room temperature phosphorimetry （AA-SS-RTP） was established on the basis of WGA labeled with the Triton X-100-4.0G-D. The detection limits were 0.20 ag·spot^-1 （corresponding concentration： 5.0×10^-16 g·mL^-1, namely 5.0×10^-18 mol·L^-1） for a direct method and 0.14 ag·spot^-1 （corresponding concentration： 3.5×10^-16 g·mL^-1, namely 3.5×10^-18 mol·L^-1） for a sandwich method, respectively. For their high sensitivity, good repeatability and high accuracy, the direct method and sandwich method have been successfully appfied to determine the content of ALP in human serum, and the results were coincided with the clinical detection results of the enzyme-linked immunosorbent assay method by the Zhangzhou Hospital of Traditional Chinese Medicine. Meanwhile, the mechanism for the determination of trace ALP by AA-SS-RTP was discussed.     

气候对安徽中药材产业经济影响分析——基于经济气候模型

通过考虑气候和经济社会因素,将气候因素与函数综合考虑并进行分析,构建“经济气候”模型,分析并得出气候因素对安徽省中药材产业影响程度,利用所构建BP神经网络模型,分析数据,对气象因素对中药材产业的影响结果进行预测。通过分析安徽省气候变化的特点与方向,确定气候因素对中药材产业的影响程度,为中药材产业发展提供一定的数据分析支撑,为有针对性的管理中药材产业提供方法与数据基础,同时对降低严重气象灾害对中药材生产带来的负面作用具有一定的理论与实践意义。     

煤炭码头船货匹配下泊位动态分配多目标优化模型及算法

本文针对输出型煤炭码头船货匹配下泊位动态分配问题,构建了堆场-取装线-泊位-船舶联合分配优化数学模型,并设计了采用仿真推演策略解码的遗传算法求解。首先,综合考虑船舶、泊位、堆场、取装线、煤种、航道开放时间和装船作业规则等要素,以船舶在港时间最短和作业效率最大为目标建立了相应的多约束多目标优化模型。然后,综合多目标优化、遗传算法以及仿真推演技术,设计了相应的遗传算法求解,包括:组合式编码、采用仿真推演策略的解码方法,追加了具有合法性检查的染色体生成算法,设计了采用多种策略的遗传操作等。最后实例表明,本算法的执行效率高而且优化效果好。     

手性氮磷配体与钌的配位过程的研究—原位变温 31P核磁及分子模拟计算

用原位变温 ³¹P NMR和分子模拟研究了手性氮磷配体与金属钌的配位过程。首先确定了配体及其与金属的配合物的化学位移信号分别在δ=-13.0ppm和δ=48.2ppm。配位过程在293～343K温度范围内,相继生成四配位和五配位中间体。四配位体在 ³¹P NMR上对应于30.8ppm和-15.0ppm的两个信号;五配位中间体对应于35.1ppm和-16.5ppm的两个信号;最后在343K,产物中只有六配位的配合物存在,其信号出现在48.2ppm。为了得到各种中间体的结构,用分子模拟方法进行了结构优化计算,并比较了它们的构象能。计算结果表明,四配位中间体有两种构象,能量相差9kcal·mol^-1,它们可能同时存在于平衡状态。而五配位中间体只有一种绝对优势构象,尚有一个磷原子未参与配位。六配位的钌金属配合物的结构优化结果显示,两个氯原子分别位于PNNP原子所构成平面的两侧。其构象能为162.0kcal·mol^-1,其中键角能的贡献是112.5kcal·mol^-1,而非键静电作用是-41.4kcal·mol^-1,这表明分子内的静电吸引力对于形成完全配位产物是十分有利的,但是收敛的配体分子却承受了较大的键角张力。     

聚苯胺/二氧化钛复合薄膜的制备及其气敏性能

室温条件下, 运用静电力自组装和原位化学氧化聚合相结合的方法制备了聚苯胺/纳米二氧化钛(PANI/TiO2)复合薄膜和聚苯胺(PANI)薄膜, 并通过XPS和SEM对薄膜进行了分析表征. 采用平面叉指电极式器件制备了PANI/TiO2复合薄膜和PANI薄膜气体传感器, 研究了其在常温下对有毒气体NH3和CO 的敏感性能. 结果表明, PANI/TiO2复合薄膜较PANI薄膜具有更优的灵敏度和响应恢复特性.     

运用NMR和DFT研究Michael加成反应的动力学行为及反应机理：(CO)5W=C(OEt)C2Ph作为底物

利用核磁共振方法研究了取代吡唑对炔基Fischer卡宾化合物的Michael加成的动力学行为，该反应为典型的二级反应。当吡唑的3，5-位由较大基团取代时，反应速率常数变小，而活化焓和活化熵明显增大。利用密度泛函理论研究了炔基钨卡宾为底物的Michael加成反应机理，发现吡唑上取代基团的增大可以导致第三步反应的活化能大于第一步，从而使反应的决速步骤由原来的第一步转变为第三步。     

Synthesis and Luminescence of 14-Aryl- or Alkyl-14H-dibenzo[a,j]xanthenes Catalyzed by 2-1′-Methylimidazolium-3-yl-1-ethyl Sulfate

A facile and efficient synthesis of 14-aryl or alkyl-14H-dibenzo[a,j]xanthenes has been accomplished by treatment of β-naphthol with aryl or alkyl aldehydes catalyzed by 2-1′-methylimidazolium-3-yl-1-ethyl sulfate in ionic liquid [BMIM][BF₄] at 80°C. The luminescence of products was studied in detail.