基于遗传-支持向量机和遗传-径向基神经网络的有机物正辛醇-水分配系数QSPR研究

基于遗传算法(GA)的因子筛选和支持向量机(SVM)的非线性回归,提出了1种改进的有机物定量结构-性质相关(QSPR)建模方法--遗传-支持向量机(GA-SVM),并将其用于38种食品工业常用有机物正辛醇-水分配系数(Kow)的QSPR建模.结果显示,QSPR模型选取了分子量、Hansen极性、沸点、含氧率和含氢率5种参数;模型的预测值与实测值间的误差平方和(SSE)、均方差(RMSE)和决定系数(R2)分别为0.048、0,036和0.999,表明模型具有较强的预测能力;同时,交叉验证的结果(SSE=0.295,RMSE=0.089,R2=0.995)也表明,模型具有良好的稳健性,因此,GA-SVM算法适用于对有机物正辛醇-水分配系数的QSPR建模.此外,将基于GA-SVM的QSPR模型分别与基于遗传-径向基神经网络(GA-RBFNN)和基于线性算法的模型进行了比较,结果表明,应用GA-SVM建立的QSPR模型无论从稳健性还是预测能力上都优于应用其它2种算法建立的模型,因此,GA-SVM算法比GA-RBFNN和线性算法更适合于对有机物正辛醇-水分配系数进行QSPR建模.     

Uptake and Dupuration of Petroleum Hydrocarbons By the Backwater Clam, Meretrix Casta Chemnitz

Meretrix casta were experimentally exposed to water soluble fractions of refined and crude oil and their rate of accumulation of the petroleum hydrocarbons including total and individual aromatics viz., naphthalene, methylnaphthalene and dimethylnaphthalene, was studied. Subsequent transfer to clean waters in the laboratory and field resulted in depuration of the accumulated hydrocarbons from tissues. in general, the rate of discharge was found to be dependent on the concentration that the animals had been earlier exposed to and also the alkylation of aromatic hydrocarbons. Occasional increases were observed in the hydrocarbon values of clams which were placed in the field, compared to their laboratory counterparts, suggesting an intermittent source of petroleum hydrocarbon input into the environment. the influence on the rate of uptake, release and retention of hydrocarbons in the clams is discussed.     

传递系数法在滑坡稳定性评价中的几个问题探讨

本文运用LASA软件,分析了采用传递系数法计算滑坡稳定系数时,传递系数计算式、条块划分、渗透压力计算对稳定系数的影响。传递系数计算式的分析得出采用迭代法求解是比较合理的方法;通过实例对条块划分导致的影响分析,可知条块划分应当尽量与滑体的实际情况相符合才可以减小计算误差;渗透压力计算分析指出稳定性计算考虑动水压力时,应当根据不同情况选择不同水力坡降计算式。     

稀土元素对于减小电镀废液污染与提高钻头安全使用系数的作用研究

通过在生产电镀金刚石钻头的镀液中添加适当比例的稀土元素，可以促进毒性大，对环境污染严重的重金属离子的沉积，可以减小镀液浓度，控制污染总量，可以有效地提高电镀速度和电流效率，通过稀土元素在电镀钻头，热压钻头胎体中与其它有害物质的相互作用，改善了胎体性能，提高了钻头使用过程中的安全系数。     

Simultaneous estimation of effective and apparent diffusion coefficients in compacted bentonite

Effective diffusion coefficients (D(e)) are usually measured by means of "through-diffusion" experiments in which steady state is reached, and the "time-lag" methods are used to estimate the apparent diffusion coefficient (D(a)). For sorbing radionuclides (as caesium), the time needed to reach steady-state conditions is very large, and the precision in D(a) determinations is not satisfactory. In this paper, a method that allows determining simultaneously effective and apparent diffusion coefficients in compacted bentonite without reaching steady-state conditions is described. Basically, this method consists of an "in-diffusion" experiment in which the concentration profile in the bentonite sample is used to estimate D(a), and the temporal evolution of the solute concentration in the reservoir is used to estimate D(e). This method has several advantages over the typical "through-diffusion" experiments, in particular: (a) experiment duration is significantly shorter, (b) D(a) values are measured with greater precision and (c) it is not necessary to maintain a constant solute concentration in the reservoir. This new method has been used to estimate the effective and apparent diffusion coefficients for caesium in FEBEX bentonite and in order to validate it, the results have been compared with results previously obtained with standard methods. Experimental results have been satisfactorily modelled using a simple model of diffusion in porewater and the measured value of D(e)(Cs) is very similar to D(e)(HTO) in the same bentonite. There is no evidence of "surface diffusion" in FEBEX bentonite for caesium.     

Effect of pH on Pb biouptake by the freshwater alga<Emphasis Type="Italic"> Chlorella kesslerii</Emphasis>

The effect of pH on Pb bioaccumulation by Chlorella kesslerii was studied. Both Pb uptake fluxes and Pb bound to membrane transport sites increased with an increase in pH from 4.0–5.0, were relatively stable in the pH interval 5.0–6.5, and increased again at pH 7.0 and 8.0. Protons affected Pb adsorption to the algal surface by competing directly for surface sites, by modifying the overall algal surface charge and by modifying the chemical speciation of Pb in solution. These results indicate a failure of the free-ion activity or biotic ligand models above pH 6.5, possibly due to the bioaccumulation of hydroxo or carbonato Pb complexes.     

密度泛函方法预测二英类化合物(PCDD/Fs)的正辛醇/水分配系数

在B3LYP/6-31G水平上全优化计算了多氯代二苯并—对-二英和多氯代二苯并呋喃(PCDD/Fs)系列物的分子结构;基于得到的分子结构描述符,依据修正的线性溶解能理论,分别建立了PCDDs和PCDFs的正辛醇/水分配系数的定量结构-性质关系模型(R2分别为0.985和0.966),并用交叉验证法对模型进行了验证(q2分别为0.983和0.936),用t-检验对各变量进行了检验.检验结果表明,模型的预测能力优于AM1法、单苯环氯取代指数法和拓扑量子方法得出的模型.     

一种基于离心机试验辨识惯导平台误差系数的方法

针对离心机试验中惯导平台误差系数辨识问题,提出了一种基于谐波分析辨识误差系数的方法。首先,根据惯性器件误差模型推导了离心机试验下陀螺和加速度计的输出方程,其输出由各阶谐波分量构成。然后通过傅里叶分析得到各项谐波的幅值。最后根据谐波幅值与各项误差系数之间的关系反解得到各项误差系数。仿真结果验证了方法的有效性。     

东平湖CDOM吸收光谱特性及其来源解析

为分析东平湖有色可溶性有机物（CDOM）吸收特性、来源和空间分布的季节变化,分别于2013年8、12月以及2014年3月采集了35个表层水样,分析了各基本水质参数、CDOM吸收系数[a（440）]、比吸收系数[a^*（440）]和相对分子量参数M值的分布规律及CDOM吸收系数与水质参数之间的相关关系.结果表明：东平湖CDOM吸收系数a（440）呈现出枯水期 > 丰水期 > 平水期的规律,空间分布与CDOM比吸收系数[a^*（440）]相似.M值呈现出丰水期 < 平水期 < 枯水期的变化趋势.丰水期CDOM吸收系数与叶绿素a（Chla）具有显著相关关系;丰、平水期两季CDOM吸收系数与DOC存在显著相关关系.丰水期CDOM同时受外源和内源输入的影响,但以内源输入为主,主要来源于浮游植物降解产物;老湖镇湖区外源特征明显.平水期CDOM亦受内源和外源输入的双重影响,但浮游植物的腐烂降解不是CDOM的主要来源;北部湖区以外源输入为主.枯水期CDOM整体表现出较强的自生源特征,但相关分析显示,浮游植物降解并不是CDOM的主要来源,自生源特征可能与挖沙活动导致的悬浮物浓度增高有关;东南湖区因大汶河输入的影响呈现出较强的外源特征.利用东平湖丰、平水期两季CDOM浓度反演DOC浓度具有可行性.     

Toxicity evaluation of ZnO and TiO2 nanomaterials in hydroponic red bean (Vigna angularis) plant: Physiology, biochemistry and kinetic transport

The toxicity and kinetic uptake potential of zinc oxide(Zn O) and titanium dioxide(TiO_2)nanomaterials into the red bean(Vigna angularis) plant were investigated. The results obtained revealed that Zn O, due to its high dissolution and strong binding capacity, readily accumulated in the root tissues and significantly inhibited the physiological activity of the plant. However, TiO_2 had a positive effect on plant physiology, resulting in promoted growth. The results of biochemical experiments implied that Zn O, through the generation of oxidative stress, significantly reduced the chlorophyll content, carotenoids and activity of stress-controlling enzymes. On the contrary, no negative biochemical impact was observed in plants treated with TiO_2. For the kinetic uptake and transport study, we designed two exposure systems in which Zn O and TiO_2 were exposed to red bean seedlings individually or in a mixture approach. The results showed that in single metal oxide treatments, the uptake and transport increased with increasing exposure period from one week to three weeks.However, in the metal oxide co-exposure treatment, due to complexation and competition among the particles, the uptake and transport were remarkably decreased. This suggested that the kinetic transport pattern of the metal oxide mixtures varied compared to those of its individual constituents.