有机磷农药对海洋扁藻毒性构效关系的密度泛涵理论研究

采用密度泛函理论方法,在B3LYP/6-311G**水平上,计算了11个有机磷农药化合物的结构参数,将结构参数作为理论描述符,导出了有机磷类化合物的分子结构参数与2种盐度(S=20,S=30)下扁藻毒性(-lgEC50)的定量关系式(式(3)和(6)),并用交叉验证法验证,相关系数R分别为0.923 2和0.893 3,交叉验证相关系数q2分别为0.527 0和0.540 5.在此基础上,预测了11种有机磷农药的毒性.研究表明,所得预测方程有较好的稳定性和较强的预测能力.可用于有机磷化合物的-lgEC50预测.     

核桃果皮基活性炭对苯酚吸附的热力学研究

吸附法因具有处理设备简单、无二次污染等优点广泛应用于废水处理中.以核桃果皮基活性炭为吸附剂,研究其对苯酚吸附的热力学性质.结果表明,温度对吸附无显著影响,在20～60℃范围内,随温度升高,吸附量略有减小;苯酚溶液在酸性至中性条件下的吸附去除率较高.吸附符合经典的Langmuir与Freundlich等温方程,并存在吸附剂和吸附质浓度效应,Langmuir与Freundlich等温方程参数不确定为常数,而是随吸附质质量浓度ρo和吸附剂质量浓度W0变化而变化.研究表明,核桃果皮基活性炭能高效、快速地吸附去除苯酚,是一种有应用前景的净水材料.     

Is there a silver lining? Aggregation and photo-transformation of silver nanoparticles in environmental waters

Is the aggregation of silver nanoparticles in environmental waters a silver lining? The answer is not simple. Clearly, however, the aggregation and photo-transformation of AgNPs are complicated and could be more significant than previously thought. The difference in the water chemistry that controls the aggregation and photo-transformation of AgNPs results in the varying behavior and fate of AgNPs among different water bodies.     

Numerical studies on minimum ignition energies in methane/air and iso-octane/air mixtures

In this study, the dependence of minimum ignition energies (MIE) on ignition geometry, ignition source radius and mixture composition is investigated numerically for methane/air and iso-octane/air mixtures. Methane and iso-octane are both important hydrocarbon fuels, but differ strongly with respect to their Lewis numbers. Lean iso-octane air mixtures have particularly large Lewis numbers. The results show that within the flammability limits, the MIE for both mixtures stays almost constant, and increases rapidly at the limits. The MIEs for both fuels are also similar within the flammability limits. Furthermore, the MIEs of iso-octane/air mixtures with a small spherical ignition source increase rapidly for lean mixtures. Here the Lewis number is above unity, and thus, the flame may quench because of flame curvature effects. The observations show a distinct difference between ignition and flame propagation for iso-octane. The minimum energy required for initiating a successful flame propagation can be considerably higher than that required for initiating an ignition in the ignition volume. For iso-octane with a small spherical ignition source, this effect was observed at all equivalence ratios. For iso-octane with cylindrical ignition sources, the phenomenon appeared at lower equivalence ratios only, where the mixture's Lewis number is large. For methane fuel, the effect was negligible. The results highlight the significance of molecular transport properties on the decision whether or not an ignitable mixture can evolve into a propagating flame.     

Intensification of adsorption process by using the pyrolytic char from waste tires to remove chromium(Ⅵ) from wastewater

Pyrolysis has the potential of transforming waste into valuable recyclable products. Pyrolytic char(PC) is one of the most important products from the pyrolysis of used tires. One of the most significant applications for pyrolytic char recovered is used for the removal of Cr(Ⅵ) in the wastewater effluent to control waste by waste. The surface chemistry properties of surface element distribution / concentration and chemical structure were examined for the pyrolytic char and the commercial activated carbon(CAC) respectively. The results showed that surfaces of PC possesses a large amount of ester and hydrocarbon graft, whereas there are mainly carbon functional components of C-OH, C=O and COOH on the surface of CAC. Therefore the surface electronegativity of PC is lower than that of CAC in the water. The repulsive interactions between the surfaces of PC and the negatively charged Cr(Ⅵ) ion are weaker than that of CAC, which results in an intensification of the adsorption process by the utilization of PC. The adsorption isotherms of Cr(Ⅵ) ion on the two kinds of carbons were determined experimentally. The larger adsorption amount on the PC in the case of Cr(Ⅵ) may be attributed mainly to its special surface micro-chemical environment. The mechanism of the removal Cr(Ⅵ) from aqueous solution was assumed to be the integration of adsorption and redox reaction. The adsorption was the rate-controlled step for Cr(Ⅵ) removal. The adsorption of Cr(Ⅵ) has been identified as pseudo-second- order kinetics. The rate constants of adsorption have been evaluated.     

凉水河流域地下水水化学特征和时空变化规律

北京凉水河流域的同位素和水化学特征分析表明:1)地下水水质在100m以浅相对较差,但到2017年为止,水质保持稳定.2)浅层地下水与平原区河水同位素相对富集,且落在同一条蒸发线上;但整体上河水与浅层地下水水化学类型不同,据此推断山前冲洪积扇河水入渗是区域地下水补给的重要来源,下游地下水主要受到侧向径流影响.3)同位素平...     

化学防护机动卫生装备舱室空气质量与人体安全性的评价与分析

为控制和改善化学防护机动卫生装备的舱室空气质量、保证舱室内人员的安全性,构建安全性评价指标体系,运用污染损失率法对某手术方舱整体和各人员位置处空气质量进行了评价。结果表明:当舱室外HCN(氢氰酸)浓度为5 mg/L时,除左半区医生1安全性受到威胁外,其他人员安全状况良好;当舱室外HCN浓度增加到20 mg/L时,舱室内安全性程度明显下降,左半区医生1和麻醉师生命安全受到严重威胁,其他人员作业能力受到影响。污染损失率法能较好地应用于机动卫生装备舱室空气质量与人体安全性的评价与分析。     

芳烃类化合物结构表征及-lgK_(ow)定量预测

为探寻芳烃类有机物结构与正辛醇/水分配系数(-lgK_(ow))的关系,应用分子顶点及顶点相互作用矢量对芳烃类有机物进行了结构表征.采用多元线性回归及逐步回归建立了3个定量结构-性质关系的-lgK_(ow)模型.经过比较,发现模型M3具有最佳模拟结果,此时模型的复相关系数为0.946,标准偏差为0.392.为检验模型的稳定性,采用留一法(leave-one-out)对模型进行了交互检验,复相关系数为0.920,标准偏差为0.429.     

FOG AND ACIDIFICATION IMPACTS ON ION BUDGETS OF BASINS IN NOVA SCOTIA,CANADA1

ABSTRACT: We examined hydrogeochemical records for a dozen watersheds in and near Kejimkujik National Park in southwestern Nova Scotia by relating stream ion concentrations and fluxes to atmospheric deposition, stream type (lake inlet versus outlet; brown versus clear water), and watershed type (catchment area, topography, soils, and dominant forest cover type). We found that fog and dry deposition make important contributions to S, N, Cl, H, Ca, Mg, K, and Na inputs into these watersheds. Seasalt chloride deposition from rain, snow, fog, and dry deposition equal total stream outputs on a region‐wide basis. Chloride outputs, however, differ among watersheds by a factor of about two, likely due to local differences in air flow and vegetational fog interception. We found that most of the incoming N is absorbed by the vegetation, as stream water NO3^‐ and NH4⁺ are very low. Our results also show that the vegetation and the soils absorb about half of the incoming SO4². In comparison with other North American watersheds with similar forest vegetation, Ca outputs are low, while Mg and K outputs are similar to other regions. Soil exchangeable Ca and soil cation exchange capacity are also very low. We found that first‐order forest streams with no upstream lakes have a distinct seasonal pattern that neither corresponds with the seasonal pattern of atmospheric deposition, nor with the seasonal pattern of downstream lake outlets.     

膜分离-SBR技术在味精废水处理中的应用

膜分离技术可将高浓度味精废水分离浓缩为数量不等的滤过水和浓缩水,浓缩水可再次开发利用,滤过水可直接进行SBR生化处理,使外排废水稳定达到国家《污水综合排放标准》。