基于DFT的二英脂-水分配系数QSPR研究

基于密度泛函理论,利用多氯二苯并对二(噁)英(PCDDs)和多氯二苯并呋喃(PCDFs)几何构型全优化而得的量子化学和延伸计算参数:前线轨道能、熵、无迹四极矩、分子绝对硬度、电负性和亲电指数等,对两类化合物在(虹鳉)脂-水间的平衡分配性质进行了定量化模型研究,并由多元线性回归分析(MLR)建立了二次函数型的定量结构-性质相关关系(QSPR):lgKbw=5.343-0.001(S-125.480)2-0.355(ω-3.239)2 0.006(Qzz-2.950)2-22.728(η-2.365)2.结果表明,模型具有较高的拟合优度与稳健性,其决定系数和交叉验证相关系数分别为0.943和0.908,且模型的内外部预测性能理想,总体质量明显优于SOFA(solubility parameter for fate analysis)计算结果,可用于未知脂-水分配性质的预测; PCDD/Fs脂-水平衡分配(系数)主要与分子体积以及由电荷分布决定的芳烃分子间相互作用有关,也受潜在的生物转化和分子反应性的影响.     

WATER CONSTRAINTS ON EMERGING ENERGY PRODUCTION1

ABSTRACT: A comprehensive nationwide recognizance-level assessment of water needs for energy development over the 1985 to 2000 time frame and options for overcoming any actual or potential water supply problems are summarized. Water requirements for energy production and other uses are totaled for each geographic region of the United States and compared with available stream flow to identify regions with potentially inadequate water supplies to meet expanding energy needs. Water quality impacts and water-related institutional factors affecting energy development are also considered. It is concluded that, if proper planning measures are not initiated, water demands for energy production will not be satisfied by the year 2000, particularly in those areas with known fossil energy resources. No unmanageable water quality problems are foreseen, and water-related institutional factors will primarily delay rather than exclud energy development.     

Air quality assessment for land disposal of industrial wastes

Air pollution from hazardous waste landfills and lagoons is largely unknown. Routine monitoring of toxic air contaminants associated with hazardous waste facilities is difficult and very costly. The method presented in this paper would be useful for air quality assessment in the absence of monitoring data. It may be used as a screening process to examine the question of whether or not volatilization is considered to be significant for a given contaminant and also to evaluate permit applications for new hazardous waste facilities concerning waste volatilization problems.     

ESTIMATION OF OPTICAL PROPERTIES OF WATER FROM SECCHI DISK DEPTHS1

ABSTRACT: Optical information on a water body is often required when only Secchi disk depths are available. Many limnologists and water managers have attempted to estimate diffuse light attenuation in water from Secchi depth data assuming a simple inverse relationship. However, we show theoretically that the product of Secchi depth and the diffuse attenuation coefficient is markedly dependent on the reflectance coefficient (“brightness”) of water. Data from 28 New Zealand lakes of diverse optical character demonstrated this dependence over a wide range of reflectance (1.1 to 35.9 percent). Uncritical estimation of attenuation coefficients for diffuse light from Secchi depths, using the currently available simple inverse expressions, is discouraged because of the possibility of bias.     

Changes in visibility with PM2.5 composition and relative humidity at a background site in the Pearl River Delta region

In fall–winter, 2007–2013, visibility and light scattering coefficients(b sp) were measured along with PM_(2.5)mass concentrations and chemical compositions at a background site in the Pearl River Delta(PRD) region. The daily average visibility increased significantly(p 0.01) at a rate of 1.1 km/year, yet its median stabilized at ~13 km. No haze days occurred when the 24-hr mean PM_(2.5)mass concentration was below 75 μg/m~3. By multiple linear regression on the chemical budget of particle scattering coefficient(b sp), we obtained site-specific mass scattering efficiency(MSE) values of 6.5 ± 0.2, 2.6 ± 0.3, 2.4 ± 0.7 and 7.3 ± 1.2 m2/g,respectively, for organic matter(OM), ammonium sulfate(AS), ammonium nitrate(AN) and sea salt(SS). The reconstructed light extinction coefficient(b ext) based on the Interagency Monitoring of Protected Visual Environments(IMPROVE) algorithm with our site-specific MSE revealed that OM, AS, AN, SS and light-absorbing carbon(LAC) on average contributed 45.9% ± 1.6%,25.6% ± 1.2%, 12.0% ± 0.7%, 11.2% ± 0.9% and 5.4% ± 0.3% to light extinction, respectively.Averaged b ext displayed a significant reduction rate of 14.1/Mm·year(p 0.05); this rate would be 82% higher if it were not counteracted by increasing relative humidity(RH) and hygroscopic growth factor(f(RH)) at rates of 2.5% and 0.16/year-1(p 0.01), respectively, during the fall–winter, 2007–2013. This growth of RH and f(RH) partly offsets the positive effects of lowered AS in improving visibility, and aggravated the negative effects of increasing AN to impair visibility.     

Comparability between PM2.5 and particle light scattering measurements

Particle light scattering and PM_2.5 (particles with aerodynamic diameters less than 2.5 m) concentration data from air quality studies conducted over the past ten years wereexamined. Fine particle scattering efficiencies were determinedfrom statistical relationships among measured light scattering and fine and coarse mass concentrations. The resulting fine particle scattering efficiencies ranged from 1.7 m² g^-1at Meadview in the Grand Canyon to over 5 m² g^-1 in Mexico City. Most of the derived fine scattering efficiencieswere centered around 2 m² g^-1, which is considerablylower than most values reported from previous studies.     

Current status of agricultural and rural non-point source Pollution assessment in China

Estimates of non-point source (NPS) contribution to total water pollution in China range up to 81% for nitrogen and to 93% for phosphorus. We believe these values are too high, reflecting (a) misuse of estimation techniques that were developed in America under very different conditions and (b) lack of specificity on what is included as NPS. We compare primary methods used for NPS estimation in China with their use in America. Two observations are especially notable: empirical research is limited and does not provide an adequate basis for calibrating models nor for deriving export coefficients; the Chinese agricultural situation is so different than that of the United States that empirical data produced in America, as a basis for applying estimation techniques to rural NPS in China, often do not apply. We propose a set of national research and policy initiatives for future NPS research in China.     

Fractal structures of single-walled carbon nanotubes in biologically relevant conditions: Role of chirality vs. media conditions

Aggregate structure of covalently functionalized chiral specific semiconducting single-walled carbon nanotubes (SWNTs) was systematically studied employing static light scattering (SLS). Fractal dimensions (D_f) of two specific chirality SWNTs—SG65 and SG76 with (6, 5) and (7, 6) chiral enrichments—were measured under four biological exposure media conditions, namely: Dulbecco’s Modified Eagle Medium (DMEM), Minimum Essential Medium (MEM), Roswell Park Memorial Institute (RPMI) 1640 medium, and 0.9% saline solution. The SWNTs exhibited chiral dependence on D_f with SG65 showing more fractal or loosely bound aggregate structures, i.e., lower D_f values (range of 2.24 ± 0.03 to 2.64 ± 0.05), compared to the SG76 sample (range of 2.58 ± 0.13 to 2.90 ± 0.08). All the D_f values reported are highly reproducible, measured from multiple SLS runs and estimated with ‘random block-effects’ statistical analysis that yielded all p values to be <0.001. The key mechanism for such difference in D_f between the SWNT samples was identified as the difference in van der Waals (VDW) interaction energies of these samples, where higher VDW of SG76 resulted in tighter packing density. Effect of medium type showed lower sensitivity; however, presence of di-valent cations (Ca²⁺) in DMEM and MEM media resulted in relatively loose or more fractal aggregates. Moreover, presence of fetal bovine serum (FBS) and bovine serum albumin (BSA), used to mimic the in vitro cell culture condition, reduced the D_f values, i.e., created more fractal structures. Steric hindrance to aggregation was identified as the key mechanism for creating the fractal structures. Also, increase in FBS concentration from 1% to 10% resulted in increasingly lower D_f values.     

城市可持续发展能力及其影响因素的实证

应用DEA方法构建了一个综合评价城市可持续发展能力的指标——资源与环境效率系数,利用除拉萨以外的全国30个直辖市、省会城市、自治区首府2005-2008年的面板数据,计算了城市资源与环境效率系数,并对资源与环境效率的影响因素进行了实证检验。城市资源与环境效率系数的计算显示:就单个城市而言,资源与环境效率最高的城市是合肥,其次是沈阳、长春、长沙、济南,最低的是贵阳、兰州、西宁、银川、乌鲁木齐;分区域来看,资源与环境效率最高的是位于东北的城市,其次是位于东部和中部的城市,最低的是位于西部的城市。资源与环境效率影响因素的实证检验显示:产业结构对资源与环境效率有显著影响;政府财力对资源与环境效率的影响并不显著;经济外向度、人口质量对资源与环境效率有显著的正向影响。