QSARs for the toxicity of polychlorinated dibenzofurans through DFT-calculated descriptors of polarizabilities, hyperpolarizabilities and hyper-order electric moments

DFT-B3LYP method with 6-31G(**) basis set was employed to fully optimize the electronic structures of 135 polychlorinated dibenzofurans and parent compound, namely dibenzofuran. It was demonstrated that polarizability anisotropy and mean polarizability could change sensitively and systematically with chlorine number and substitution pattern. And new quantitative structure-activity relationships (QSARs) focused on the binding affinities of aryl hydrocarbon receptor (AhR), aryl hydrocarbon hydroxylase (AHH) and 7-ethoxyresorufin O-deethylase (EROD) induction potencies of PCDFs were developed. It was concluded that polarizability anisotropy in conjunction with hyperpolarizabilties and hyper-order electric moments, e.g. octupole moments could well interpret the variation of toxicity of different congeners and dispersion interaction should be the leading form among various interactions. Although the terms of hyperpolarizabilities and hyper-order electric moments were not the same significant ones as polarizability anisotropy, the long-range interactions characterized by them should not be ignored in explaining the toxicity.     

Effect of amorphous silica and silica sand on removal of chromium(VI) by zero-valent iron

The effect of two surfaces (amorphous silica and silica sand) on the reduction of chromium(VI) by zero-valent iron (Fe(0)) was investigated using batch reactors. The amendment of both surfaces significantly increased the rate and extent of Cr(VI) removal. The rate enhancement by amended surfaces is presumed to result from scavenging of Fe(0)-Cr(VI) reaction products by the provided surfaces, which minimized surface deactivation of Fe(0). The rate enhancing effect was greater for silica compared to sand, and the difference is attributed to silica's higher surface area, greater affinity for reaction products and pH buffering effect. For a given mass of Fe(0), the reactivity and longevity of Fe(0) to treat Cr(VI) increased with increasing dose of silica. Elemental analyses of the reacted iron and silica revealed that chromium removed from the solution was associated with both surfaces, with its mass distribution being approximately 1:1 per mass of iron and silica. The overall result suggests reductive precipitation was a predominant Cr(VI) removal pathway, which involves initial reduction of Cr(VI) to Cr(III), followed by formation of Cr(III)/Fe(III) hydroxides precipitates.     

氯代苯酚结构与农作物毒性关系的研究

卤代苯酚是一种环境污染物。本文通过水培发芽试验和幼苗土壤盆栽试验,研究了卤代苯酚系列污染物结构与冬小麦、萝卜、油菜等作物毒性的关系。结果表明,氯代苯酚系列污染物都可抑制他们的发芽和幼苗生长,其毒性都大于苯酚,并与浓度成显著性正相关。在浓度相同时,其毒性随苯环上氢原子被氯取代个数的增加而加大。在浓度和取代个数都相同时,不同取代部位的毒性不同,邻位取代毒性最大。不同农作物对它们的抗性不同;在取代个数、浓度和取代部位都相同时,小麦受害程度最轻,油菜最重。     

固相萃取-气相色谱法测定水中硝基氯苯类化合物

建立固相萃取-气相色谱法测定水中15种硝基氯苯类化合物的方法。选用HLB柱为固相萃取柱,选用环己烷∶丙酮(3∶1,V∶V)混合溶剂作洗脱剂,得到方法检出限为0.011～0.040μg/L。空白水样加标回收率为73.6%～119%,相对标准偏差为6.1%～13.9%,精密度和准确度良好。对成分不复杂的实际水样进行测定,加标回收率为64.1%～118%,相对标准偏差为5.8%～15.6%,该方法能够基本满足成分不复杂的环境水体中痕量硝基氯苯类化合物的测定。     

聚苯乙烯/CdS/TiO_2双壳层核壳纳米颗粒可见光催化降解甲基橙

采用溶胶-凝胶法,在聚苯乙烯(PS)/CdS核壳纳米颗粒表面包覆致密TiO_2层,制备出具有双壳层结构的PS/CdS/TiO_2纳米复合颗粒,考察了制备条件对材料结构的影响,并利用甲基橙溶液对其光催化性能进行了评价。SEM、TEM、XRD和FTIR分析结果表明,制得的微球单分散性良好,壳层包覆完整,厚度均匀。PS/CdS/TiO_2制备的适宜反应时间为12~18 h,适宜反应pH为7~9。PS/CdS/TiO_2较PS/CdS具有更为优异的可见光催化性能。     

Optimizing mixture properties of biodiesel production using genetic algorithm-based evolutionary support vector machine

Nowadays, biodiesel is used as one of the alternative renewable energy due to the increasing energy demand. However, optimum production of biodiesel still requires a huge number of expensive and time-consuming laboratory tests. To address the problem, this research develops a novel Genetic Algorithm-based Evolutionary Support Vector Machine (GA-ESIM). The GA-ESIM is an Artificial Intelligence (AI)-based tool that combines K-means Chaotic Genetic Algorithm (KCGA) and Evolutionary Support Vector Machine Inference Model (ESIM). The ESIM is utilized as a supervised learning technique to establish a highly accurate prediction model between the input--output of biodiesel mixture properties; and the KCGA is used to perform the simulation to obtain the optimum mixture properties based on the prediction model. A real biodiesel experimental data is provided to validate the GA-ESIM performance. Our simulation results demonstrate that the GA-ESIM establishes a prediction model with better accuracy than other AI-based tool and thus obtains the mixture properties with the biodiesel yield of 99.9%, higher than the best experimental data record, 97.4%.     

Impact of land use changes on water quality in headwaters of the Three Gorges Reservoir

The assessment of spatial and temporal variation of water quality influenced by land use is necessary to manage the environment sustainably in basin scales. Understanding the correlations between land use and different formats of nonpoint source nutrients pollutants is a priority in order to assess pollutants loading and predicting the impact on surface water quality. Forest, upland, paddy field, and pasture are the dominant land use in the study area, and their land use pattern status has direct connection with nonpoint source (NPS) pollutant loading. In this study, two land use scenarios (1995 and 2010) were used to evaluate the impact of land use changes on NPS pollutants loading in basins upstream of Three Gorges Reservoir (TGR), using a calibrated and validated version of the soil and water assessment tool (SWAT) model. The Pengxi River is one of the largest tributaries of the Yangtze River upstream of the TGR, and the study area included the basins of the Dong and Puli Rivers, two major tributaries of the Pengxi River. The results indicated that the calibrated SWAT model could successfully reproduce the loading of NPS pollutants in the basins of the Dong and Puli Rivers. During the 16-year study period, the land use changed markedly with obvious increase of water body and construction. Average distance was used to measure relative distribution patterns of land use types to basin outlets. Forest was mainly distributed in upstream areas whereas other land use types, in particular, water bodies and construction areas were mainly distributed in downstream areas. The precipitation showed a non-significant influence on NPS pollutants loading; to the contrary, interaction between precipitation and land use were significant sources of variation. The different types of land use change were sensitive to NPS pollutants as well as land use pattern. The influence of background value of soil nutrient on NPS pollutants loading was evaluated in upland and paddy field. It was found that total nitrogen (TN) and total phosphorous (TP) in upland were more sensitive to NPS pollutants loading than in paddy fields. The results of this study have implications for management of the TGR to reduce the loading of NPS pollutants into downstream water bodies.     

电絮凝—超滤组合工艺处理设施农业营养废液的试验研究

设施农业营养废液具有氮和磷营养元素含量高、碳元素少、病原菌多的特点,直接排放会污染环境、影响生态平衡,因此排放前需经过适当净化处理。为此,采用电絮凝—超滤组合工艺对设施农业营养废液进行处理,重点研究了电絮凝—超滤组合工艺对营养废液中污染物的去除效果,同时考察了电流密度和电解时间对处理效果的影响。结果表明,电絮凝—超滤组合工艺对大肠杆菌、总磷、总氮和总有机碳(TOC)都有一定的去除效果,在电流密度为1.78mA/cm2、电解时间为30min、超滤压力为0.16 MPa的条件下,其去除率分别为99.88%、99.76%、47.59%、28.72%。因此,电絮凝—超滤组合工艺对设施农业营养废液有较好的处理效果。