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。     

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.     

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。     

求解复杂湍流的非线性涡黏性系数模型和代数应力模型

非线性涡黏性系数模型和代数应力模型联系了线性涡黏性系数湍流模型和完整的微分 雷诺应力模型.随着它们受到日益关注,其形式也越来越多样化.本篇综述的目的是对这些模 型加以总结并比较它们之间的共同点及不同之处,指出它们与完整微分雷诺应力模型之间的 关系,以及相对于线性涡黏性系数模型而言它们在预报流场上所具有的优势.     

Refractive index of liquid water in different solvent models

We present a combined molecular dynamics/quantum chemical perturbation method for calculating the refractive index of liquid water at different temperatures. We compare results of this method with the refractive index obtained from other solvent models. The best agreement with the experimental refractive index of liquid water and its temperature dependence is obtained using correlated gas-phase polarizabilities in the classical Lorentz-Lorenz expression. Also, the iterative self-consistent reaction field approach in the semicontinuum implementation matches the experimental refractive index reasonably well.     

Atomic dipole moments calculated using analytical molecular second-moment gradients

We have implemented analytical second-moment gradients for Hartree-Fock and multiconfigurational self-consistent-field wave functions. The code is used to calculate atomic dipole moments based on the generalized atomic polar tensor (GAPT) formalism [Phys. Rev. Lett. 62, 1469 (1989)], and the proposal of Dinur and Hagler (DH) for the calculation of atomic multipoles [J. Chem. Phys. 91, 2949 (1989)]. Both approaches display smooth basis-set convergence toward a well-defined basis-set limit and give reasonable electron correlation effects on the calculated atomic properties. However, the atomic charges and atomic dipole moments obtained from the GAPT partitioning scheme are unable to provide even qualitatively meaningful molecular quadrupole moments for some molecules, and thus the atomic multipole moments calculated in this scheme cannot be considered well suited for analyzing the electron density in molecules and for calculating intermolecular interaction energies. In contrast, the DH approach gives atomic charges and dipole moments that by definition exactly reproduce the molecular quadrupole moments. The approach of DH is, however, restricted to planar molecules and thus suffers from not being applicable to molecules of arbitrary shape. Both the GAPT and DH approaches give rather poor results for octupole and hexadecapole moments, indicating that at least atomic quadrupole moments are required for an accurate representation of the molecular charge distribution in terms of atomic electric moments.     

Scaling Behaviour of Diffusion Limited Aggregation with Linear Seed

We present a computer model of diffusion limited aggregation with linear seed. The clusters with varying linear seed lengths are simulated, and their pattern structure, fractal dimension and multifractal spectrum are obtained. The simulation results show that the linear seed length has little effect on the pattern structure of the aggregation clusters if its length is comparatively shorter. With its increasing, the linear seed length has stronger effects on the pattern structure, while the dimension D f decreases. When the linear seed length is larger, the corresponding pattern structure is cross alike. The larger the linear seed length is, the more obvious the cross-like structure with more particles clustering at the two ends of the linear seed and along the vertical direction to the centre of the linear seed. Furthermore, the multifractal spectra curve becomes lower and the range of singularity narrower. The longer the length of a linear seed is, the less irregular and nonuniform the pattern becomes.     

合金钢光谱分析通用方法

本文介绍利用溶液法和粉末法进行合金钢光谱分析的方法,以克服制备标准样品的困难和消除样品组织结构和物理状态的影响。将钢样溶解于酸制成的溶液,滴在平头碳电极上用火花激发,或将钢样制成氧化物粉末,填于碳孔中,用交流电弧激发。初步结果指出,这些方法可以满足一般分析要求。     

有优先权的光突发交换中光缓存的性能分析

分析了配置有限数量光纤时延线(FDLs)和优先权机制的光突发交换(pOBS)网络性能,建立了pOBS的网络模型和排队模型;并以模型为基础,比较了各级别数据包的排队等延时与FDLs单位、负荷强度比例的关系;比较了有和无FDLs时,包丢失率与FDLs单位、FDLs深度、系统负荷强度以及波长数的关系.研究发现;高优先级数据包的平均延时远小于其它数据包,负荷强度越大平均延时也越大,高优先级数据包的比例越大则低优先级数据包的延时越大且丢失率越高,加入有限数量和适当深度的FDLs、减小FDLs最小单位、增加波长数都能减小数据包的平均排队延时和丢失率.