巴谢河中游那勒寺灌区环境水文地质影响预测评价

采用水文地质学的数值法,对南阳渠灌溉工程实施后巴谢河河谷那勒寺灌区地下水位的变化及由其产生的环境水文地质问题进行了预测评价。结果表明,地下水流的数学模型及其边界条件概化正确,参数选取合理,预测精度较高。对实际生产问题有一定的指导作用。     

基于神经网络的股市预测

本文研究了基于神经网络的股票预测方法．针对目前存在的问题,提出了联合Davidon最小二乘算法及遗传算法来综合训练网络结构和权值的新方法．经对上证指数的模拟预测表明,通过合理地选取参数,可获得满意的预测效果．     

断口分形几何在失效分析中的应用

研究了两种材料在不同断裂机制下断口形貌、韧性与分形维数的定量关系．结果表明：分形维数与材料韧性成线性关系．根据失效构件断口的分形维数值可推出失效时材料的韧性、断裂性质,可作为失效原因的定性及定量分析．     

土堤下非均质粘土层的承载力分析

用滑移线法分析了土堤下软弱土层的极限荷载,并以设计图表的形式给出了分析结果和通过算例提出了加劲和非加劲土提极限高度的计算方法。     

随机载荷下大型构件疲劳裂纹扩展寿命的预测

本文从影响疲劳裂纹扩展随机性的外因（载荷条件）和内因（材质的分布规律）着手,探讨它们的交互作用对随机载荷作用下构件疲劳裂纹扩展的影响,采用数值模拟的方法,对桥梁、船舶、飞机、特殊容器等大型构件所承受的实际载荷谱以及材料对裂纹扩展的阻力系数等进行模拟,并进而对疲劳裂纹的随机扩展过程进行模拟,提出随机载荷作用下大型构件疲劳裂纹扩展寿命的预测及其可靠性分析方法．     

一种识别结构主要失效模式的有效算法

发展了线性互补规划法中的Ｌｅｍｋｅ算法,并与可靠性分析中的分支－约界法相接合,提出一种识别结构主要失效模式的算法,它既不用进行结构重分析,也不用通过判别结构的刚度矩阵Ｋ的奇异性来识别主要失效模式,而是应用一种新的简易结构失效判别准则,最后通过数值算例说明了方法的实用性。     

以体系可靠度为目标的结构设计

在针对现行结构设计方法不足的同时．论述了以体系可靠度为目标的结构设计是今后结构设计的发展趋势,并提出了"调整截面抗力设计法"以合理分配和调整结构体系各主要失效机构的可靠度。     

Prediction of aqueous solubility of drugs and pesticides with COSMO-RS

The COSMO-RS method, originally developed for the prediction of liquid-liquid and liquid-vapor equilibrium constants based on quantum chemical calculations, has been extended to solid compounds by addition of a heuristic expression for the Gibbs free energy of fusion. By this addition, COSMO-RS is now capable of a priori prediction of aqueous solubilities of a wide range of typical neutral drug and pesticide compounds. Only three parameters in the heuristic expression have been fitted on a data set of 150 drug-like compounds. On these data an rms deviation of 0.66 log-units was achieved. Later, the model was tested on a set of 107 pesticides, which have been critically selected based on two experimental data sources and by a crosscheck with an independent HQSAR model. On this data set an rms of 0.61 log-units was achieved, without any adjustments to the structurally extremely diverse pesticides. This result verifies the ability of this extended COSMO-RS to predict aqueous solubilities of drugs and pesticides of almost arbitrary structural classes. The new method is COSMO-RSol.     

Computer interactive identification system for polycyclic aromatic hydrocarbons in reversed-phase microcolumn liquid chromatography

Summary A computer interactive identification system is proposed which is based on the relationship between retention and molecular properties such as the size and shape of polycyclic aromatic hydrocarbons (PAHs). This system offers an automatic analytical process for liquid chromatography, providing a reliable identification of the separated components. The identification can be further enhanced by the use of multiple detectors such as a multichannel UV detector. The system can be used for optimization procedures, resulting in a highly automatic complex analytical system.     

Ion chromatographic separation of car☐ylic acids prediction of retention data

The retention behavior of biologically relevant monovalent (formic, acetic, propionic, lactic and pyruvic) and divalent (oxalic, malonic, succinic, fumaric, maleic and tartaric acids) car☐ylic acids together with inorganic analytes (chloride and sulphate) has been studied. The separation was performed on a latex-based strong anion-exchange resin using carbonate buffer systems in suppressed IC. The retention behaviour of analytes was investigated at different pH values and [HCO₃⁻]+[CO₃²⁻] concentrations. A theoretical model, involving ion-exchange equilibria of sample and eluent anions, was derived and applied to the chromatographic data obtained. Chromatographic ion exchange selectivity values were determined and retention data were calculated for the anions using different carbonate eluent conditions. The average of errors between the predicted and the measured retention volumes of the analytes studied does not exceed 4.0%. The study effectively characteristics the behaviour of different analytes under elution conditions of practical importance.