神经毒剂沙林的破坏机理研究

采用VAMP和密度泛函程序DMol3计算了沙林的生成热,并用VAMP-PM3/UHF半经验方法对沙林裂解的过渡态进行了优化计算,共发现9种过渡态,据此判断化学键断裂的难易顺序为P=O＞P-F＞P-O＞C-O＞P-C＞C-C＞C-H; C-H键断裂的活化能最小,可能与氢原子迁移到氧原子上有关.活化能小于相应的键解离能,计算结果能解释沙林的质谱数据.计算结果对使用低当量小型核武器破坏沙林等生化武器(核除剂)的可行性提供了能量上的参考,即试图通过计算得出有效的原位破坏沙林等生化战剂所需的最低能量,进而研究使用低当量小型核武器破坏沙林等生化武器的可行性.     

多功能水质分析仪中COD替代试剂的研制

为了降低COD测定成本,减小试剂污染,介绍了一种测定量程为0～1 500 mg/L的HACHCOD替代试剂.重点讨论了组分配比、标准曲线、消解管磨损等因素对测定结果的影响,并提出一系列提高测定质量,减少测定误差的措施.该替代试剂配比为0.5 mL 1/6 K2Cr2O7 (1.00 mol/L) 2.5 mL 1% H2SO4-Ag2SO4 0.04 g HgSO4,在组成上接近于HACH原装试剂,使用内置程序测定的误差介于2.79%～5%之间,使用对应的程序测定误差为0.23%～2.64%.实验证明,与HACH原装试剂、传统重铬酸钾法相比,该替代试剂在测定准确度方面无明显差异,3种方法的平均变异系数分别为1.87%、2.37%和3.71%,测定精密度满足要求, t 均小于 t 0.95,测定结果准确可靠.经济技术比较显示替代试剂具有操作简单,成本低,污染小,适合批量测定等优势.单个样品的平均测定成本仅为0.78 元.     

区域污染对北京市采暖期SO2污染的影响分析

结合调查统计的2002年北京市及周边地区污染源排放资料,以GIS地理信息系统作为污染源数据库的可视化载体,利用美国EPA最新发展的区域空气质量模式Models-3/CMAQ,对2002年1月北京市SO2区域污染情况进行模拟,并在此基础上,研究区域污染对北京市采暖期SO2污染的影响.对比模拟结果和同期地面监测资料发现,两者具有较好的相关性,模式较好地反映了2002年1月北京市SO2污染的变化趋势.周边影响结果显示,2002年1月周边污染对北京市SO2月平均贡献率为9.8%,日均浓度超标(大于150 μg/m3)天数内周边贡献平均为11.0%.采暖期北京SO2浓度周边地区贡献较少,主要来源于北京本地污染源.周边省市对北京SO2的月平均贡献率存在季节差异,分别为春22.3%、夏12.9%、秋17.2%、冬9.8%.但就总体而言,周边省市对北京市SO2浓度的贡献率普遍较低,这是因为SO2在大气中的生命周期较短,在长距离传输及扩散过程中不断发生化学转化,并通过干、湿沉降过程不断被清除.但考虑到周边省市SO2排放可能造成气溶胶粒子以及酸雨等二次污染问题,对北京市空气质量存在潜在危害,因此对外地源也应给予一定重视.     

SDS对烟煤润湿性能和机理的分子模拟研究

为探究十二烷基硫酸钠(SDS)对烟煤的润湿机理,首先通过实验分析SDS对烟煤润湿性能影响,然后利用分子模拟对SDS在烟煤表面的润湿过程进行研究。研究结果表明：SDS溶液改善烟煤的润湿性能,全尘、呼吸性粉尘降尘效率分别比纯水提高7.95%和10%;根据轨道能级差和静电势分析得出,SDS分子尾链吸附烟煤表面、头基朝向水中的吸附构型降低水和烟煤的液-固界面张力;SDS分子覆盖烟煤表面后,系统中烟煤与水分子的非键作用能、氢键数量、水分子的起始位点分别由-1 114.91 kcal/mol, 1 810个,1.59?变为-3 405.68 kcal/mol, 1 996个,1.57?,在SDS分子的作用下烟煤表面与水分子结合能力变强,大量水分子通过氢键作用凝聚在头基附近,水分子整体移向烟煤使烟煤表面得到充分的浸润和渗透。研究结果可为新型表面活性剂润湿煤尘性能检验提供参考。     

焦化项目大气污染特征及环境影响评价

以甘肃省酒泉市阿克塞哈萨克族自治县某焦化项目为案例,在分析其工艺流程和排污环节的基础上,利用AERMOD模型定量预测评价该焦化项目对区域大气环境质量的影响程度。预测结果表明：SO2,NO2,NH3,H2S的区域最大地面小时质量浓度占标率分别为15.8%,29.6%,16.8%,24.8%;SO2、NO2、苯并[a]芘、固体悬浮物（TSP）的区域最大日均质量浓度占标率分别为7.5%,11.4%,7.2%,95.8%;TSP最大日均质量浓度坐标点为（500,0）,位于厂界内部,高浓度是由焦化厂低矮面源造成的,且浓度随距离消减得较快。     

Chemical Variation and Catchment Characteristics in High Altitude Lochs in Scotland,U.K.

Previous research has established clear relationshipsbetween the chemical composition of surface waters andthe nature of their contributing catchments. Theserelationships are particularly strong when broadenvironmental gradients are considered. However, forfreshwaters at higher altitudes, some of the catchmentprocesses that mediate chemical composition are lessinfluential than those at lower altitudes. The waterchemistry of 85 upland lochs in Scotland, U.K. is examinedto assess differences in chemical composition along arelatively short altitude gradient. Principal componentsanalysis identifies the main gradients of variationwithin the dataset. A series of digital datasets is usedto characterise the catchments according to a range ofattributes including soils and landcover. Multivariatestatistical analysis is undertaken to examine the extentto which the catchment attributes can explain variationin surface water chemistry in upland systems. Theseempirical relationships may be used in the development ofregionalisation procedures, which will allow upscaling ofknowledge from individual sites to regions.     

大气污染对输变电设备的影响及防治对策

通过对受到腐蚀和发生污闪事故的输变电设备的表面污秽进行测试,分析污秽主要化学成分的来源,并结合当地环境状况,认为大气污染是造成以上影响的主要因素,污秽成分的组成受周边工业污染源所排放特征污染物的直接影响。据此从输变电工程的各个阶段有针对性地提出了防止设备腐蚀和污闪事故的对策和措施。     

Temporal Trends in Water Chemistry in the Turkey Lakes Watershed Ontario,Canada, 1982-1999

The Turkey Lakes Watershed (TLW) was established in 1980 as asite for study of the ecosystem effects of acidic deposition, andsince then there has been 40% reduction in North AmericanSO₂ emissions. Monitoring records for bulk deposition,shallow and deep ground water, two headwater streams and two lakeoutflows have been tested to identify statistically significantmonotonic trends. The TLW appears to be responding to decliningacidifying emissions because the most prevalent chemical trendacross sample types/stations was decreasing SO₄ ^2-. Increasing pH was detected in four of the seven data sets, butonly the H⁺ decrease in bulk deposition was of a magnitudeto be an important ionic compensation for the SO₄ ^2-decline. There is little evidence of acidification recovery inTLW waters however. Increasing alkalinity was found only in theoutflow of the penultimate lake of the basin, and in fact, deepground water and the other lake outflow had decreasing alkalinitytrends (i.e., continuing acidification). For the surface waterstations, the greater part of the ionic compensation fordeclining SO₄ ^2- was decreasing base cations, and as aresult, these waters are probably becoming more dilute with time,although only the headwater streams exhibited decliningconductivity. Five of seven data sets had increasing dissolvedorganic carbon concentrations. Increasing NO₃ ^- wasimportant in ground waters. Drought has strongly influencedtrends and delayed recovery by mobilizing S stored in catchmentwetlands and/or soils.     

The Importance of Mixing Height in Characterising Pollution Levels from Aerosol Optical Thickness Derived by Satellite

In the present study the horizontal distribution of columnar aerosol optical thicknessderived at high spatial resolution from Earth observation satellite data in the Lombardy area (Italy) was converted to the horizontal distribution of optically effective aerosols concentration at the ground level. This was achieved by incorporating information on atmosphere's mixing height, at which pollutants released at ground level are vertically dispersed by convection or mechanical turbulence. The resulted fields compared favourably to pollutant concentration measurements provided by the ground stations. These results show that it is possible to calculate mean concentration fields by using the spatial distribution of aerosol optical thickness (AOT) measured by satellite normalized by the atmospheric mixing height. The advantage of satellites in measuring AOT is that they can capture all actual emissions compared to the models, which are based on inventoried data.     

基于灰色聚类法的成都市大气污染评价

大气环境质量问题一直是关注的环境问题之一,而灰色聚类分析方法在很多领域已有应用。本文对成都市大气环境监测数据进行评价：采用灰色聚类分析方法,将污染因子（SO2、NO2、PM10）进行综合评价,标准化污染因子及评价指标。白化函数得到各个污染因子每年的5×4矩阵,按照聚类系数来判定综合指标类型,并进行评价。为成都市综合大气...