固液相变的分子动力学研究Ⅰ─—(KI)_(108)离子簇的熔化和凝固(英)

通过分子动力学模拟，考查并分析了（KI）108离子簇的结构、能量和相变的动力学行为．在加热和冷却过程中，离子簇再现了熔化和凝固现象，而且熔化起始于立方体的其一顶点，熔化的离子簇不是球形的，说明了离子簇的非湿特征．根据结晶的成核速率，讨论了电子衍射实验中观察KI凝固的可能性     

硝酸镧与冠醚(2, 2)配合物的晶体及电子结构研究

用X-射线单晶衍射法测定了硝酸镧与冠醚(2,2)配合物的晶体结构,发现其具有与报道的Eu(NO_3)_3(2,2)配合物不同的配位方式.晶体属于三斜晶系,空间群P(?),晶胞参数为a=10.312(2)(?);b=12.745(3)(?);c=8.917(2)(?);α=103.79(2)°;β=112.73(2)°;γ=83.68(2)°;V=1049.5(5)(?)~3;F(000)=587.88;Z=2.结构用重原子法解出;R值为0.0292.用INDO法计算了配合物的净电荷分布,电子结构、键级.结果表明,镧与配位原子间的键具有一定程度的共价性.镧的5d轨道对共价性的贡献最大,而4f轨道基本上不参与成键.La-N比La-O(醚)间存在较强的作用,增大了配合物的稳定性.     

Preparation and crystal structure of Nb6.74 Ta5.26S4 – a new compound in the ternary system Ta?Nb?S

Nb_6.74Ta_5.26S₄ has been prepared by high temperature techniques. The crystal structure has been determined from single crystal X-ray diffraction data (R/R_w = 0.0588/0.0655). The compound crystallizes in the orthorhombic space group Pnma with unit cell dimensions a = 959.11 (26) pm, b = 336.37 (10) pm, and c = 3282.51 (74) pm. The orthorhombic cell contains four formula units. Its structure is similar to that of Nb-rich sulfides, rather than to that of Ta-rich sulfides. The metal coordinations are capped distorted cubic prisms and pentagonal prisms while the coordinations of sulfur are capped trigonal prisms.     

稳态双曲流场中液/液混合的粘性液滴哑铃分散模型

通过对稳态双曲流场中液／液混合体系分散相液滴所受分散作用力的分析，建立了粘性液滴的哑铃分散模型．趋于将两粘性液滴分开的分散作用力与粘度比、流场类型和强度、液滴半径、哑铃取向和尺寸有关．该模型解释了流场类型与分散作用的关系．流场类型对液滴的分散具有很大影响，在纯应变拉伸流场中分散作用力是简单剪切流场中的两倍，因而对于液滴的分散，拉伸流场较简单剪切流场更有效，这与以前的实验结论符合．当体系粘度比趋于无穷大时本模型转化为刚性哑铃分散模型     

聚甲基丙烯酸4［（4＇－硝基－1＇硫酰基苯）－1－羟烷氧基本基］酯的合成

new series of sulfur-contalning side chain liquid crystalline polymers were described. Mesomorphic side chains with methylene spacer in different length have been synthesized and their structures were identified by NMR, IR and MS.The liquid crystalline nature of the polymers was characterlzed by microscopy.The Polymers have liquid crystalline nature.     

Solid Phase Extraction Chemiluminescence Determination of Methamidaphos on Vegetables

IntroductionDuring recent years,organophosphorus pesticides(OPPs)have been widely used in agriculture becauseof their low environmental persistence and high effec-tiveness.However,they have a high acute toxicity.Trace amounts of OPPs may remain in foodstu…     

An Efficient and Green Synthesis of 5-Oxo-5, 6, 7, 8-tetrahydro- 4H-benzo-[b]-pyran Derivatives Promoted by InCl_3·4H_2O Under Microwave Irradiation

Construction of tetrahydropyran rings has attracted a great deal of interests in organic synthesis in recent years1, since tetrahydropyran moiety constitutes a structural unit in a number of natural products2. In addition, tetrahydropyran derivatives possess wide range of biological activities and pharmacological properties, such as anticancer activity3 and antihypersensitivity4. Many methods for the preparation of such compounds have already been developed5. Among them, condensation of α, β…     

周岁内幼儿头发中锌钙含量的动态分析

对合肥市16671名1－12个月幼儿的发锌，钙含量进行了测定，并对测定值进行了统计分析。结果表明，锌，钙的含量随着月龄的增加呈直线递减。并给出了发锌，钙含量的趋势线方程，丰富了目前文献给出的发锌，钙的标准值，为及时准确判断周岁内幼儿微量元素锌，钙缺乏程度提出依据。     

A Short and Highly Stereoselective Synthesis of Cerebrosterol

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Efficient Debromination of Vicinal α，β—Dibromo Carboxylic Acid Derivatives with the Sm／HOAc System

The α，β vicinal dibrome carboxylic acid and its derivatives were debrominated with Sm/HOAc system to afford the corresponding cinnamic acid and its derivatives in good yields under mild conditions.