醇酚类化合物毒性的QSAR研究

化合物毒性与描述符通常呈现为非线性关系,量子化学计算的化合物分子描述符中包含诸多无关特征与冗余特征.最大相关最小冗余(m RMR)是应用较广泛的特征选择方法,但当前的m RMR对连续型因变量不适用,且存在相关性测度与冗余性测度不可比的缺陷.定量构效关系(QSAR)研究中因变量(毒性)与自变量(描述符)多为连续型变量,本文以非线性的距离相关系数(d Cor)取代线性的Pearson相关系数(R),在非线性条件下实现了相关性测度与冗余性测度可比,由此提出了新的特征选择方法 m RMR-d Cor.3个醇酚类化合物毒性QSAR数据集的分析表明,基于m RMR-d Cor选择特征的支持向量回归(SVR)模型独立预测Q2分别为0.954、0.941、0.981,明显优于参比模型与文献报道,m RMR-d Cor选择的多数保留分子描述符得到文献报道支持.m RMR-d Cor在化合物QSAR、定量构质关系等研究中有广泛应用前景.     

成都市大气细颗粒物组成和污染特征分析(2012-2013年)

为了解成都市大气细颗粒物的污染特征,于2012年5月-2013年5月在成都市城区开展了每6 d采集1次样品的长期颗粒物观测.利用十万分之一分析天平、热光碳分析仪、离子色谱、电感耦合等离子体质谱(ICP-MS)分别分析了颗粒物样品的质量浓度、有机碳/元素碳、水溶性离子、无机元素等,同步收集了污染物在线观测数据、气象数据和卫星遥感数据.结果表明,采样期间,成都市可吸入颗粒物(PM₁₀)和细粒子(PM_2.5)浓度颗粒物浓度分别高达(129.7±76.4)和(91.6±54.3) μg·m^-3,PM_2.5中以二次无机离子(SNA,43.6%)和有机物(OM,31.2%)污染最为突出,其次为土壤组分(Soil,13.8%)、元素碳(EC,5.0%)和微量元素(Trace,0.8%);1月、3月、5月和10月是污染较重的月份.通过比较揭示了不同污染源影响下的典型污染特征.生物质燃烧期间,成都城区PM_2.5浓度达214.3 μg·m^-3,PM_2.5/PM₁₀比达0.89,其中OM贡献增加至57.2%,K⁺浓度达8.7 μg·m^-3,OC/EC比达8.3,SNA比重下降;而沙尘传输期间,PM_2.5浓度为122.6 μg·m^-3,仅占PM₁₀浓度的0.28,PM_2.5中土壤组分比例剧增至77.3%,SNA和无机元素的比重明显下降;静稳天气下PM_2.5浓度为261.0 μg·m^-3,各组分比重并无明显变化,硝酸盐和铵盐比例稍有增加.     

郑州市水污染物排放现状及分析研究

随着经济的进步,水污染问题日益凸显,水资源短缺越来越严重,这不仅制约了城市的经济、社会、环境的可持续发展,更是对人体健康造成了威胁,为了解郑州市近年来污染物排放状况及对其原因进行分析,本文对近几年污染物排放量进行调查,结果表明污水排放总量逐渐上升,这与人口增加、工农业需水量增加有关;主要限排物质COD、氨氮的排放量总体呈下降趋势,但个别年份出现突增现象,这可能与政府的环保政策改变及个别工业偷排有关,对此本研究提出相适应的建议.     

上海市西部郊区PM2.5污染状况及影响因素

通过2014年上海市西部郊区PM2.5的浓度变化分析了该地区的PM2.5污染分布状况,并且从温度、湿度和风向等方面讨论了PM2.5浓度与气象因子的关联性.结果表明:该地区2014全年超标天数有112天,超标率为30.7％,PM2.5月均浓度呈夏低冬高的趋势状态,并且PM2.5浓度与气象条件有密切的联系.该地区气温在5～15℃、湿度在60～70％时PM2.5浓度最高;在以东风为主导风盛行时,该地区PM2.5浓度较低,而在以西风为主导风盛行时,该地区易受到周边区域的高污染因素影响,形成PM2.5高浓度累积现象.     

高速公路施工期环境监理研究——以西石高速公路为例

以西石高速公路施工期环境监理为例,探讨了高速公路施工期环境监理需关注的要点,提出了推进环境监理工作的建议。     

土体-结构界面接触对地下结构动力反应的影响

迄今为止,关于土体与结构交界面的接触效应对地下结构地震反应的影响尚未引起研究者们的重视,成果鲜有报道。本文基于接触面对法和非线性有限元波动分析方法,建立了考虑土体与结构界面接触效应的地下结构非线性地震反应分析模型和计算方法,并利用大型有限元软件ANSYS进行了求解。分析结果表明:土体与结构界面的接触效应对地下结构地震反应有明显影响,可能增大地下结构节点的峰值加速度、峰值位移和峰值应力反应;随着接触摩擦系数的增大,接触点的相对滑移逐渐减小,而接触应力的变化则无明显规律。     

Removal of rhodamine B from aqueous solution by BiPO4 hierarchical architecture

Hexahedron-like BiPO₄ microcrystals were sucessfully synthesized via a template-free hydrothermal method. The resulting samples were characterized by Xray diffraction (XRD), field-emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM) and UV-vis spectroscopy. The BiPO₄ samples were of pure monoclinic phase, and the initial amount of PO_3–4 during synthesis did not show obvious effect on the phase properties of the materials. The hexahedron-like BiPO₄ microcrystal had explicitly cut edges, and its thickness was about 1 μm. The photocatalytic performance of the BiPO₄ catalysts was evaluated by photodegradation of RhB under UV light irradiation with commerial Degussa P25 TiO₂ as reference. Compared with P25, the BiPO₄ catalysts displayed higher photocatalytic activity, with 98.7% of RhB degraded during 60-min experiment. Cost evaluation analysis was adopted to describe the energy consumption of the degradation process, and the results suggested the potential application of this material in the field of dye-contaminated wastewater treatment or environmental matrices remediation.     

Evaluation for sustainable land use in coastal areas: A landscape ecological prospect

Evaluation of sustainability is the core of research on sustainable land use. To a certain extent, traditional social, economic and ecological evaluation for sustainable land use can be regarded as an appraisal on the temporal scale without evaluation of spatial patterns. Landscape ecology can help to realize spatial evaluation for sustainable land use. In this paper, we construct landscape ecological indicators for evaluating sustainable coastal land use from the aspects of landscape productivity, threats and stability, to realize a synthetic temporal-spatial evaluation. These cover the five pillars of sustainable land use, i.e. productivity, security, protection, viability and acceptability. The results of applying landscape ecological evaluation to a case study in Wudi County in China show that land use sustainability is somewhat low and there are great regional differences between its 11 villages. We classified the 11 villages into 5 grades: strong sustainable land use, sustainable land use, weak sustainable land use, weak unsustainable land use, and strong unsustainable land use. Each grade has different land use characteristics and differs in the counter-measures required. But the core countermeasures in all the grades are to improve landscape productivity, to reduce human threats and to optimize landscape patterns.     

Quinone profiles of microbial communities in sediments of Haihe River�CBohai Bay as influenced by heavy metals and environmental factors

A total of 11 sediment samples were collected from the sites along Haihe River?CBohai Bay, with site 1 at the beginning of Haihe River and site 11 in Bohai Bay, about 150 km away from site 1. Quinone profiles were used for the analysis of microbial community as influenced by pollutants in water and sediments, such as heavy metals, and other environmental factors. Nineteen species of quinones were found at site 1 while only six species at sites 10 and 11. Both the diversity of quinone species (DQ) and the number of quinones were higher in the sediments from Haihe River and the near-sea area of Bohai Bay than in those from the deep-sea area. The ?? diversity values were significantly higher, while Jaccard indexes of similarity were much lower among non-contiguous pairs of sites as compared with the contiguous ones. Cluster analysis indicated that quinone profiles may be grouped into two main clusters (sites 1?C7 and sites 8?C11), and there were higher similarities within the groups than between groups. Quinone species composition varied at different sites. Ubiquinones such as UQ-8, UQ-9, and UQ-10 and menaquinones such as MK-6, MK-7, MK-8 were isolated from all the sites and accounted for the largest proportions. Pearson correlation analysis revealed that both the number of quinone species and DQ correlated positively with total organic carbon contents in water and sediments, but negatively correlated with salinity and electroconductivity and did not correlate significantly with heavy metal contents in water.     

Experimental study on the discharge characteristics of viscous debris flow with grid-type dam

Environmental Fluid Mechanics - Experimental tests were conducted on a rectangular flume with different grid-type dam grid sizes, channel slopes and debris flow bulk density. We use the Bernoulli...