空气/水界面水分子的取向和运动

对四种不同的实验构型下空气／水界面自由O-H键在3700cm~(-1)的和频振动光谱的分析表明,水分子在空气／水界面的取向运动只可能是在平衡位置附近有限角度之内的受限转动。界面水分子的自由O-H键取向距界面法线约33°,而取向分布或运动的宽度不超过15°。这一图像显著地不同于Wei等人(Phys. Rev. Lett.86,4799(2001))只通过单一的SFG实验构型所得出结论,即：空气／水界面的水分子在超快的振动弛豫时间内在很大的角度范围内运动。     

Indirect Methods For Determination of The Protective Effects of Coating Films on The Surface of Crystals

The extents of the protective effects of coating films on the surface of crystals were determined. Three different samples were made with different quantities of coating fluid (Sepifilm LP 010 in 10% aqueous solution). Since the atomizing rate was constant, the coating time increased in parallel with the volume of coating fluid applied. The direct measurement of film thickness and smoothness is very difficult, and therefore indirect methods were used. Dimenhydrinate was chosen as model drug; this is a heat-sensitive antihistamine with a low melting point. This temperature can be reached during the tableting process. The behaviour of samples on exposure to heat was examined by differential scanning calorimetry. The water uptakes of the samples were determined with an Enslin apparatus. Plasticity was studied with an instrumented tablet machine. These indirect methods (thermal conductivity, water uptake and plasticity measurements) revealed connections between the results of the various experiments. An overlong coating time decreased the protective effect of the coating film. This revised version was published online in August 2006 with corrections to the Cover Date.     

Correlation between the Mechanical Properties and the Amount of Desorbed Water for Composites Based on Low-Density Polyethylene and Linen Yarn Production Waste

The effect of the amount of desorbed water on the mechanical properties of composites based on low-density polyethylene and linen yarn production waste (LW) is analyzed by statistical methods. It is shown that the amount of absorbed water decreases during the desorption process at room temperature both for specimens modified and unmodified with diphenylmethane diisocyanate (DIC.) The most sensitive to the action of water is the elastic modulus, which decreases considerably under the effect of water and is fully restored in the desorption process. The tensile strain also increases with the amount of absorbed water. It is found that the elastic modulus of the unmodified composite correlates linearly with the amount of desorbed water. Between the amount of desorbed water and the tensile strain, as well the specific work of deformation, a negative linear correlation is revealed. After water desorption, all strength and deformation characteristics of both the modified and unmodified composites are fully recovered.__________Translated from Mekhanika Kompozitnykh Materialov, Vol. 41, No. 4, pp. 515–524, July–August, 2005.     

Simulation of viscous water column collapse using adapting hierarchical grids

An adaptive hierarchical grid‐based method for predicting complex free surface flows is used to simulate collapse of a water column. Adapting quadtree grids are combined with a high‐resolution interface‐capturing approach and pressure‐based coupling of the Navier–Stokes equations. The Navier–Stokes flow solution scheme is verified for simulation of flow in a lid‐driven cavity at Re=1000. Two approaches to the coupling of the Navier–Stokes equations are investigated as are alternative face velocity and hanging node interpolations. Collapse of a water column as well as collapse of a water column and its subsequent interaction with an obstacle are simulated. The calculations are made on uniform and adapting quadtree grids, and the accuracy of the quadtree calculations is shown to be the same as those made on the equivalent uniform grids. Results are in excellent agreement with experimental and other numerical data. A sharp interface is maintained at the free surface. The new adapting quadtree‐based method achieves a considerable saving in the size of the computational grid and CPU time in comparison with calculations made on equivalent uniform grids. Copyright © 2005 John Wiley & Sons, Ltd.     

乌桕类可可脂结晶过程中表现体积变化

为了解乌桕类可可脂(CTCBE)缓冷结晶横向胀罐爆裂原因，研究CTCBE结晶过程中的膨胀特性，采用流体静力法测试了不同等温结晶条件下CTCBE结晶形成的表观密度和表观体积及其横纵向膨胀状况。结果表明，CTCBE缓冷结晶后形成外部和中部两个晶区。在5-25℃的各等温结晶范围内，当结晶温度增加时，外部结晶区域减小、表观密度变化不大；中部结晶区域增大、表观密度明显减小，CTCBE的表观体积、横向、纵向膨胀率均增大，膨胀横向大于纵向。进一步表明CTCBE在自然缓冷固化的表观体积根本上由其结晶温度决定。为有效防止横向胀罐，自然缓冷固化温度应低于10℃。     

GM(1,1)的周期修正模型及其在泉水流量预测中的应用

本文阐述了 GM( 1 ,1 )的残差周期修正模型 ,并将它应用于山西神头泉的流量预测中 ,建立了神头泉流量的 GM( 1 ,1 )周期修正模型 ,对其流量进行了预测 ,为神头泉域岩溶水资源开发利用和保护提供了科学依据     

Synthesis and Characterization of Silica@Copper Core–Shell Nanoparticles: Application for Conjugate Addition Reactions

Silica@copper (SiO₂@Cu) core–shell nanoparticles were synthesized and well characterized by XRD, TEM, AFM, XPS, UV/Vis, TGA–MS, and ICP–AES techniques. The synthesized SiO₂@Cu core–shell nanoparticles were employed as catalysts for the conjugate addition of amines to α,β‐unsaturated compounds in water to obtain β‐amino carbonyl compounds in excellent yields in shorter reaction times. Furthermore, the catalyst works well for hetero‐Michael addition reactions of heteroatom nucleophiles such as thiols to α,β‐unsaturated compounds. As the reaction is performed in water, it allows for easy recycling of the catalyst with consistent activity.     

Electronic Spectra and the Mechanism of Complexing of Uranyl Nitrate in Water–Acetone Solutions

Based on the analysis of electronic absorption and luminescence spectra, the processes of complexing in an aqueous solution of uranyl nitrate hexahydrate (UO₂(NO₃)₂·6H₂O) on gradual addition of small amounts of acetone have been investigated. In a pure aqueous solution, uranyl exists as the UO₂·5H₂O complex. It is shown that addition of acetone to the solution leads to displacement of some water molecules from the first coordination sphere of uranyl and formation of uranyl nitrate dihydrate complexes, UO₂(NO₃)₂·2H₂O. It has been established that the stability of these complexes is determined by the decrease in both the water activity and the degree of hydration of uranyl and nitrate. This is the result of the local increase in the concentration of the molecules of acetone (due to its hydrophobicity) in those regions of the solution in which there are uranyl and nitrate ions. The experimental facts supporting the proposed mechanism are given.     

用PM3量化参数预测多氯代二苯并呋喃的logKow

从现有的PCDFs分子的正辛醇 /水分配系数 (logKow)实验数据出发 ,建立定量结构 性质关系方程(QSPR) .采用G98W程序包中的PM3方法对 13 5个多氯代二苯并呋喃 (PCDFs)分子和二苯并呋喃进行了优化计算 ,作业命令为 #pPM3optfreqscf(conver =9) ,以计算所得的分子轨道能量、碳原子电荷作为PCDFs分子结构描述符 ,运用多元线性回归技术建立了PCDFs的logKow与分子结构描述符的四元方程 ,最优相关系数为 0 .95 0 7,标准偏差为 0 .173 7,经检验该模型的稳健性好 ,并对未有实验数据的 85个PCDFs的logKow进行预测     

Crystal and Molecular Structure of <Emphasis Type="Italic">Bis</Emphasis>(2,3-pentamethylene-3,4-dihydro-4-oxoquinazolinium) Tetrachlorocuprate(II) Sesquihydrate

The structure of bis-(2,3-pentamethylene-3,4-dihydro-4-oxoquinazolinium) tetrachlorocuprate (II) sesquihydrate, (C₁₃H₁₅N₂O)₂[CuCl₄]·1.5H₂O, was determined by single crystal X-ray diffraction. In contrast to the previously studied analogs, the compound contains crystallization water molecules.Original Russian Text Copyright © 2004 by K. K. Turgunov, B. Tashkhodzhaev, L. V. Molchanov, and Kh. M. Shakhidoyatov__________Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 5, pp. 955–959, September–October, 2004.