Compact difference approximation with consistent boundary condition

For simulating multi-scale complex flow fields it should be noted that all the physical quantities we are interested in must be simulated well. With limitation of the computer resources it is preferred to use high order accurate difference schemes. Because of their high accuracy and small stencil of grid points computational fluid dynamics (CFD) workers pay more attention to compact schemes recently. For simulating the complex flow fields the treatment of boundary conditions at the far field boundary points and near far field boundary points is very important. According to authors' experience and published results some aspects of boundary condition treatment for far field boundary are presented, and the emphasis is on treatment of boundary conditions for the upwind compact schemes. The consistent treatment of boundary conditions at the near boundary points is also discussed. At the end of the paper are given some numerical examples. The computed results with presented method are satisfactory.     

C60Ni(PPh3)2配合物的合成和性质研究

采用配体取代法合成出C60Ni(PPh3)2，利用元素分析、红外光谱、光电子能谱对产物进行表征，研究了产物的热稳定性和氯化还原性能。     

Combustion energies and standard molar enthalpies of formation for the complexes of the first-row transitional metal chlorides withL-α-histidine

Seven novel solid complexes of the first-row transitional metal with L-α-histidine were synthesized, and their compositions were determined. The constant-volume combustion energies of the complexes were measured by a precision rotation bomb calorimeter. The standard molar enthalpies of combustion and the standard molar enthalpies of formation were calculated. The results indicated that the plots of the standard enthalpies of formation against the atomic number of the metal show a regularity of zigzag.     

三(苯并咪唑-2-亚甲基胺)锌配合物的晶体结构和量化计算

以三(苯并咪唑-2-亚甲基胺)(NTB)为配体合成了ZnNTB·(NO3)2·DIPY·DMF(DIPY:4,4'-联吡啶)的单核锌配合物,用X-射线衍射法对其晶体结构进行了测定.晶体学参数:C37H36N12O7Zn,Mr=826.16,triclinic,a=0.9856(3)nm,b=1.2655(4)nm,c=1.5965(5)nm,α=81.714(5)o,β=76.601(5)o,γ=81.504(5)o,V=1.9032(10)nm3,Dc=1.442g/cm3,Z=2,F(000)=856,μ=0.712mm-1,空间群为P-1.采用经典的邻苯三酚自氧化法,对配合物进行了活性测试,其pI50值为4.21,说明该配合物具有拟SOD活性.利用G98量子化学程序包,在B3LYP/LanLDZ基组水平上对配合物C37H36N12O7Zn进行量子化学计算,对其分子轨道能量、电荷分布和前线轨道的贡献分析可知,所合成的配合物能与超氧阴离子自由基反应,与活性测试结果相符.     

异丁烯部分氧化的研究进展

总结了近年来复合氧化物、杂多化合物用于异丁烯部分氧化成甲基丙烯醛、甲基丙烯酸研究状况及可能的反应机理，并预测了此反应可能的改进方案和应用前景。     

卡夫卡与俄底浦斯情结

从精神分析观点来看，卡夫卡与俄底浦斯情结之间有着显然的历史联系和必然的因果关系。俄底浦斯情结在卡夫卡身上实现了多层次的演绎和裂变。卡夫卡以他的现代主义创作和个人生活本身，对这种情结予以表现、深化和思考。     

配合物稳定性顺序的测定

本文通过化学分析的实验方法测定了第一过渡元素几种二价中心离子与EDTA配合形成的过渡金属配合物的稳定性顺序:Mn2+Zn2+,从实验数据得到证实,中心离子对配合物的稳定性影响与理论上的判断相吻合。     

基于复杂性研究的Internet安全模型

回顾了基于复杂性科学和复杂网络研究的相关理论建立的几种Internet安全大范围模式行为的模型．从Internet复杂系统的Power-Law分布规律出发，论述了该分布规律对网络安全建模的影响，然后围绕网络安全的两个方面，即病毒传播和网络鲁棒性，分别论述了基于复杂系统和复杂网络研究成果建立的病毒传播的定量模型，以及网络鲁棒性与复杂网络结构的定性关系模型，最后还展望了未来该领域的研究前景．     

砷酸根及铬酸根在低聚合羟基铁-蒙脱石复合体表面的竞争吸附

在模拟氧化及酸性土壤条件下，用制备的低聚合羟基铁-蒙脱石复合体进行了砷酸根、铬酸根离子的竞争吸附实验，研究了砷酸根离子和铬酸根离子不同用量及不同添加顺序对竞争吸附的影响，并与蒙脱石和含水氧化铁进行了对比。结果表明，低聚合羟基铁-蒙脱石复合体对砷酸根及铬酸根离子有不同的吸附能力，但在实验条件下砷酸根及铬酸根离子在低聚合羟基铁-蒙脱石复合体表面不发生竞争吸附。砷酸根和铬酸根的吸附顺序对其吸附量有一定的影响。竞争吸附实验的砷酸根、铬酸根吸附量均高于对其单阴离子的吸附量，此现象在复合体表面最为明显，说明复合体具有独特的阴离子吸附性能。     

四乙基铵碳酸氢盐水主客体加合物的晶体结构研究

合成了(C2H5)4N+HCO-3*H2O加合物并用X射线单晶衍射解析了其晶体结构.晶体属单斜晶系, P21/n空间群, a=0.8186(1) nm, b=1.5330(3) nm, c=0.9562(3)nm, β=97.82(2)°, Z=4, V=1.1888(5) nm3, Mr=209.28, ρc=1.169g*cm-3, μ(MοKα)=0.090mm-1, F(000)=464,对1837个独立衍射点的最终偏离因子R=0.0486.每个不对称单位由1个碳酸氢根离子、1个水分子与1个四乙基铵阳离子组成.阴离子和水分子之间通过氢键连成皱折纽带,被包含在四乙基铵阳离子列所形成的未完全封闭管道中.