Generation of C6H4+* by laser vaporization of magnesium with o-C6H4F2 in argon carrier gas

A route to efficient generation of C6H4+*, potentially the benzyne radical cation, is presented. Laser vaporization of Mg+* and supersonic expansion in helium doped with o-, m-, or p-C6H4F2 yields, among other ions, o-, m-, p-C6H4F2Mg+* complexes, but no C6H4+*. Collision-induced dissociation experiments show that the o-C6H4F2Mg+* complex can be converted into C6H4+* in a mildly energetic collision, with a center-of-mass energy around 1-2 eV. These conditions can also be reached in the ion source when argon is used as a carrier gas. In this way, mass spectra containing the desired m/z 76 peak, i.e. C6H4+*, are obtained.     

Structure of sodiated octa-glycine: IRMPD spectroscopy and molecular modeling

The structure of the sodiated peptide GGGGGGGG-Na⁺ or G₈-Na⁺ was investigated by infrared multiple photon dissociation (IRMPD) spectroscopy and a combination of theoretical methods. IRMPD was carried out in both the fingerprint and N—H/O—H stretching regions. Modeling used the polarizable force field AMOEBA in conjunction with the replica-exchange molecular dynamics (REMD) method, allowing an efficient exploration of the potential energy surface. Geometries and energetics were further refined at B3LYP-D and MP2 quantum chemical levels. The IRMPD spectra indicate that there is no free C-terminus OH and that several N—Hs are free of hydrogen bonding, while several others are bound, however not very strongly. The structure must then be either of the charge solvation (CS) type with a hydrogen-bound acidic OH, or a salt bridge (SB). Extensive REMD searches generated several low-energy structures of both types. The most stable structures of each type are computed to be very close in energy. The computed energy barrier separating these structures is small enough that G₈-Na⁺ is likely fluxional with easy proton transfer between the two peptide termini. There is, however, good agreement between experiment and computations in the entire spectral range for the CS isomer only, which thus appears to be the most likely structure of G₈-Na⁺ at room temperature.     

含R_2dtc配体Mo-Cu化合物的动态~(95)Mo NMR

本实验利用动态~(95)Mo NMR监测Mo-Cu系列化合物的形成过程,对反应CuCl+NaR_2dtc+MoO_nS,摩尔比3:3:1,溶剂为DMF;R=Et,n=0(Ⅰ);R=Me,n=0(Ⅱ);R=Et,n=2(Ⅲ)进行了研究,观察到具有不同簇骼的多种中间产物的存在及随反应进程相互转化等现象。     

利用宽带声场干涉结构特性对移动船只距离的连续估计

浅海移动船只的宽带辐射声场在距离-频率上通常表现为有规则的干涉条纹结构,这些条纹的特性(数目和斜率)可用波导不变量理论来表征并已被用于多种水声反演问题中,如沉积层声学参数反演和宽带声源距离的估计。基于波导不变量理论和干涉条纹的结构特性,利用扩展卡尔曼滤波器分析移动船只LOFAR图中干涉条纹的距离-频率特征可对其距离进行连续估计。该方法不需要海洋环境的信息和前向拷贝声场计算,具有较高的计算效率。海试数据处理结果和GPS数据计算结果比较一致,证实了本方法的准确性。试验数据处理同样证实该方法对初始距离的选择有着较高的稳健性。     

高温超导线圈在大电流下稳定性的数值仿真

在电力应用中,超导磁体可能会因为线圈工作于过流状态而失超,也可能会因为交流损耗而导致失超.为此,我们模拟了一个磁体在大电流过载下的稳定性情况.我们使用了一个建立在热传导方程和麦克斯韦方程基础上的差分数值计算方法来得出磁体内部的温度分布.我们对各种不同的电流冲击情况进行了考察,我们的模型可以使磁体设计者在实际制作之前能够估计一个比较安全的操作电流水平,有着广泛的实用价值.     

声波水平折射引起水平位移椭圆极化和声能流水平偏转

针对矢量水听器测向的应用要求,研究了三维水声传播问题中水平折射对声矢量场特性的影响。理论分析表明,水平折射可使质点水平位移从线性极化转变为椭圆极化,同时引起声能流方向的水平偏转。声能流方向的水平偏转导致波达方向偏离目标水平方位,对目标水平方位估计造成误差。采用虚源法仿真了倾角为2.86°的楔形波导中的三维声矢量场,并给出了空间各点处由水平折射引起的单矢量水听器目标方位估计误差。结果显示,部分区域中由水平折射引起的目标方位估计误差可达10°以上。     

海洋声学中三维抛物方程非均匀网格模型

在海洋声学中,三维抛物方程模型可以有效考虑三维空间的声传播效应。然而,采用三维抛物方程模型分析三维空间内的声传播问题时,计算时间较长,并且需要消耗较大的计算机内存,因此给远距离声场的快速精确计算带来了很大困难。为此,将非均匀网格Galerkin离散化方法用于三维直角坐标系下的水声抛物方程模型中,深度算子和水平算子Galerkin离散方式由均匀网格变为非均匀网格。仿真结果表明,三维直角坐标系下非均匀网格离散的抛物方程模型,在保持计算精度、提高计算速度的同时,可以实现远距离声场的快速预报。另外,针对远距离局部海底地形与距离有关的三维声传播问题,给出了声场快速计算方法;在海底保持水平的区域,采用经典Kraken模型,重构抛物方程算法的初始场,随后依次递推求解地形与距离有关海底下的三维声场。采用改进模型,证明了远距离楔形波导声强增强效应。     

A common fixed point theorem with applications to vector equilibrium problems

In this paper, using the Brouwer fixed point theorem, we establish a common fixed point theorem for a family of set-valued mappings. As applications of this result we obtain existence theorems for the solutions of two types of vector equilibrium problems, a Ky Fan-type minimax inequality and a generalization of a known result due to Iohvidov.     

膜催化研究IV: 钯-氧化铝/陶瓷复合膜

本文在无机氧化铝膜的基础上掺入钯, 用sol-gel法制得钯-氧化铝/陶瓷复合膜, 将该膜用于乙醇脱氢制乙醛反应, 分别考察了反应温度、乙醇进样量以及内管惰性气体吹扫气流对乙醛产率的影响, 并在相同条件下比较了常规反应器及单纯氧化铝膜反应器的结果。实验数据表明, 氧化铝膜中掺入钯后可显著提高乙醛产率。本文测定了该复合膜的H2/Ar分离系数、孔径分布, 并利用电子显微镜、X射线衍射等手段对其进行了表征。