测定晶体结构的系统试差法的研究(II)系统位相超解方程得改进

本文证明了|E(k)E(h-k)|的大小是由结构决定的。与原点无关, 在这种认识的基础上, 提出了用归一化结构振幅|E|估量它的三种模式。特别是通过四位相结构不变量的二级Noighborhood~[1,2]原理解决三位相不变量间的匹配问题而算出的|E(k)E(h-k)|_(QE), 这是在没有位相数据的情况下对它的理想的估量。予期它能改进系统试差法中位相超解方程的功能, 提高测得位相的准确性。     

A Robust and Efficient Method for the Computation of Equilibrium Composition in Gaseous Mixtures

This paper presents in detail a robust, efficient and accurate methodology for the computation of equilibrium composition in gaseous mixtures. The methodology is founded on the concept of the chemical basis, which is defined and formalized using a powerful matricial approach. The method is specially designed to be general, thus providing basic thermodynamic data in several areas, such as combustion, plasma chemistry and, more generally speaking, computational fluid dynamics. The performance of the method is given in terms of CPU usage and the computed results are compared with those in the published literature. The method is shown to yield results of very high quality in terms of accuracy and smoothness.     

新颖氧化镁纳米带共沉淀法合成与表征

氧化镁是一种具有重要工业用途的物质,在催化、陶瓷、塑料和橡胶等领域有着广泛的应用.当尺寸细化至纳米量级后,因纳米材料所特有的体积效应和表面效应,纳米氧化镁在低温烧结、微波吸收、催化性能等众多方面呈现出许多不同于本体材料的热、光、电、力学和化学特性,因而引起了人们广泛的研究兴趣[1,2].其中氧化镁纳米线、纳米带、纳米管等一维纳米结构材料以其新颖的结构形式及与之相关的性能,近年来更为引人关注.     

水中非离子型表面活性剂的富集分离和高灵敏光度测定研究

用改性ＰＶＡ树脂，从水中富集痕量合成非离子型表面活性剂（ＳＮＳ），进一步用ＳＮＳ与钡盐和磷钼酸定量地形成难溶缔合物沉淀，使ＳＮＳ与共存物分离浓缩。用Ｍｏ－邻苯二酚紫－溴化十二烷基吡啶（ＤＰＢ）显色反应（表面摩尔吸光系数εｍａｘ值为３．１×１０＾５Ｌ．ｍｏｌ＾－１．ｃｍ＾＿１）体系分光光度测定与ＳＮＳ定量缔合的Ｍｏ，从而间接测定水中痕量ＳＮＳ。方法用于江，湖水中痕量ＳＮＳ的测定，获得较好结果。     

PAN共沉淀富集原子吸收测定饮水和人发中的微量锰

使用PAN-Ni(Ⅱ)共沉淀体系分离富集、微量流向进样火焰原子吸收光谱测定饮水和人发中的微量锰。样品中的共存元素不干扰测定，锰的标准加入回收率90%-108%之间。12次重复测定锰含量为0.15μg/mL的试样溶液的变异系数为4.6%,本法简便快捷,取得了较满意的结果.     

高配位双环氮氧杂有机锡化合物在二甲亚砜溶剂中的酸性解离常数

本文报道了在DMSO溶剂中利用Bordwell指示剂重迭法测定六种高配位双环氮氧杂有机锡化合物的α-CH的酸性离解常数(pKa)的方法, 并对配合物的结构与其α-CH酸性的关系进行了讨论。     

CuO/Ce-Zr-La-O催化剂的表征及CO氧化活性

采用柠檬酸溶胶-凝胶法制备的Ce-Zr-La-O固溶体为载体，制备CuO／Ce-Zr-La-O催化剂，用XRD，Raman，TPR等实验技术对Ce-Zr-La-O固溶体及CuO／Ce-Zr-La-O的物相、Redox性能进行了表征。实验结果表明，Ce0.7Cr0.3-yLayO固溶体的还原性能与La含量有关，适量的La能促进固溶体的氧化还原。CuO的负载量为6％时，CuO／Ce0．7Zr0.15La0.15O的活性最高，高分散且与载体相互作用的CuO是CO氧化活性相。     

Combined use of high resolution TGA with the isoconversion method: Kinetic analysis of the thermal dehydration of KNbWO6·H2O

In the present study was combined the use of high resolution TGA with the isoconversion method, giving us a suitable methodology for determining the stages that occur during a reaction, and providing further insights about the kinetics of the processes involved. As a model reaction was used the thermal dehydration of KNbWO₆·H₂O. The results shown that the dehydration process is controlled by internal water diffusion (intra-crystallite); with activation energy values between 43 and 36 kJ/mol. This value is consistent with a diffusion mechanism dominated by van der Waals attractions. The estimated kinetic parameters are supported with a structural analysis, that suggest lower dimensionality character for water diffusion due to the specific orientations of 〈1 1 0〉 open channels in the pyrochlore framework. This would explain why the two-dimensional (D2) mechanism appears to be the most probable.     

An Explanation on the Electron Ionization Mass Spectra of Crown Ethers by MNDO Computational Method

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2,6-二氯靛酚钠动力学分光光度法测定西红柿及草莓中的抗坏血酸

本文提出用2，6－二氯靛酚纳（以下简写DIS）作氧化剂动力学分光光度测定L－抗坏血酸的新方法。DIS与L－抗坏血酸混合．在固定时间间隔于611nm处测得吸光度A值的变化（△A／△t）与抗坏血酸含量成线性关系。线性范围为0～12mg／L。在样品处理时采用偏磷酸作为提取剂，以减缓抗坏血酸被氧化的速度结果表明，该方法有较高灵敏度，且操作简便，试剂易得，容易推广，是测定水果和蔬菜中L-抗坏血酸的好方法。