双(4-吡咯基-1'-苯基)甲烷(醚、砜)的合成及表征

用ω-溴代对氯苯乙酮、ω-溴代对溴苯乙酮和乙酰丙酮为原料, 分别合成了二种3-对卤代苯甲酰甲基-2,4-戊二酮(1a和1b), 进而与芳香二胺2a～2c通过Paal-Knorr反应合成了多取代对称双吡咯3a～3c, 4a～4c, 并通过红外光谱、紫外光谱、质谱、核磁共振氢谱及元素分析对化合物进行了表征.     

硅酸铋(BSO)纳米粉体的制备与表征

Bismuth silicate nanopowders were prepared by the sol-gel method. Tetraethyl orthosilicate (TEOS) and Bi₂O₃ were used as the starting materials. The precursors were heat-treated at 750℃ for 2 h. The size distribution of Bi₄Si₃O₁₂ nanopowders is 40～100 nm. The TG-DTA curves, the XRD patterns and the TEM microphotograph of Bi₄Si₃O₁₂ are discussed. Compared with crystal materials, the excitation spectra and the emission spectra of Bi₄Si₃O₁₂ nanopowders indicate blue shift.     

Multipole electrostatics in hydration free energy calculations

Hydration free energy (HFE) is generally used for evaluating molecular solubility, which is an important property for pharmaceutical and chemical engineering processes. Accurately predicting HFE is also recognized as one fundamental capability of molecular mechanics force field. Here, we present a systematic investigation on HFE calculations with AMOEBA polarizable force field at various parameterization and simulation conditions. The HFEs of seven small organic molecules have been obtained alchemically using the Bennett Acceptance Ratio method. We have compared two approaches to derive the atomic multipoles from quantum mechanical calculations: one directly from the new distributed multipole analysis and the other involving fitting to the electrostatic potential around the molecules. Wave functions solved at the MP2 level with four basis sets (6-311G*, 6-311++G(2d,2p), cc-pVTZ, and aug-cc-pVTZ) are used to derive the atomic multipoles. HFEs from all four basis sets show a reasonable agreement with experimental data (root mean square error 0.63 kcal/mol for aug-cc-pVTZ). We conclude that aug-cc-pVTZ gives the best performance when used with AMOEBA, and 6-311++G(2d,2p) is comparable but more efficient for larger systems. The results suggest that the inclusion of diffuse basis functions is important for capturing intermolecular interactions. The effect of long-range correction to van der Waals interaction on the hydration free energies is about 0.1 kcal/mol when the cutoff is 12?, and increases linearly with the number of atoms in the solute/ligand. In addition, we also discussed the results from a hybrid approach that combines polarizable solute with fixed-charge water in the HFE calculation.     

压缩感知计算随机表面的微波散射

选择谐波函数作为散射源的表征基函数,利用随机矩阵进行观测,实现了对散射源的稀疏表征,最后通过正交匹配追踪算法解算出表面散射源.利用压缩感知—正交匹配追踪算法与直接求解矩阵方程所得到的散射远场分布一致.     

静态培养条件对光合细菌产氢行为的影响

光合细菌能利用多种有机底物,在光能的驱动下产生氢气,获得清洁能源氢气,但其产氢行为受许多外在因素的影响,特别是外界培养条件和培养基成分.实验分别保持其它条件不变,研究了培养基中Ni2 、Zn2 、Fe2 浓度、在底物和氮源浓度分别确定条件下,不同C/N值以及培养温度、光照度、培养基pH值等培养条件对光合细菌产氢行为的影响,分别得到了在该条件下的最大产氢量.     

灯笼图的奇优美标号

提出了灯笼图、多向灯笼图、复杂灯笼图,研究了它们的奇优美性,证明灯笼图是二分奇优美图、超级边魔幻图和超级反魔幻图.     

有机纳米信息存储中的结构转变

采用真空热蒸发方法制备了有机单体薄膜对硝基苯腈p-nitrobenzonitrile(PNBN).利用扫描隧道显微镜(STM)在PNBN薄膜上进行信息记录点的写入,通过在STM针尖和高定向裂解石墨(HOPG)之间施加电压脉冲,直接观察到了信息记录点写入前后薄膜发生的局域结构转变.信息记录点的写入机制主要是这种纳米范围结构变化所导致的薄膜由高阻态向低阻态转变,高阻态对应0,低阻态对应1. 关键词： p-nitrobenzonitrile(PNBN) 扫描隧道显微镜(STM) 结构转变     

治疗高脂血症蒙药中微量元素的ICP-AES法测定及分析

在蒙药的配制及整体研究工作中发现它们含有多种氨基酸和丰富的微量元素,特别是人体必需的微量元素含量相对高,而人体有害的重金属元素含量相对低。 采用微波消解ICP-AES法同时测定了治疗高脂血症组合蒙药（1#早服、2#午服、3#晚服）中Ca,Mg,Al,Fe,Mn,Sr,Cu,Zn和Pb等15种金属元素。 加标回收率在94.63%～106.40%之间,相对标准偏差RSD≤3.41%,检出限在≤0.009 μg·L-1 。 实验结果表明; 1#,2#,3#为不同类型的蒙药,具有一定的差异,微量元素含量有所不同,但组合治疗高脂血症。     

Ti/Ni过渡层对WS2薄膜摩擦学性能影响

采用射频溅射法,通过预先制备Ti和Ni 2种过渡层的工艺在3Cr13马氏体不锈钢基片上制备了硫化钨薄膜,通过与无过渡层的射频溅射WS2薄膜对比,研究了2种过渡层对薄膜性能的影响.3种样品的物相分析,表面形貌观察,微区化学成分测定,膜基结合力和薄膜摩擦系数测试等结果表明,Ti过渡层对硫化钨薄膜结构和S/W原子比没有明显的影响,对膜层的摩擦系数影响也不大,但薄膜耐磨性有所提高.而Ni过渡层虽对S/W原子比无明显影响,但却明显地提高薄膜Ⅱ型织构(基面取向)的强度,从而降低了薄膜的摩擦系数,提高了薄膜耐磨性.     

三元非等活性自缩合乙烯基聚合体系的Z均回转半径

利用Monte Carlo模拟方法研究了由单体、引发单体和引发核组成的三元自缩合乙烯基聚合反应体系. 重点考察了两类活性基团反应活性的差异、引发单体分数、引发核的配比及活性基团数等因素对体系中无核和有核两类超支化高分子Z均回转半径的影响. 结果表明, 这些因素对超支化高分子的结构和尺度影响显著, 因而通过调节有关参数可以实现对超支化高分子结构和尺度的调控.