主要气象因素对可吸入颗粒物浓度影响规律探讨

简要介绍了上海、南京、苏州和南通市区API污染指数逐月同步走向的一致性,得出环境空气质量保护目标确定条件下,影响大气污染物浓度高低的主要因素是大中尺度天气系统的气象因素以及春、夏、秋、冬和典型冬季寒潮前后,南通市区可吸入颗粒物与气象因素之间的相关变化关系.说明在政府加大力度控制大气污染物排放量并取得阶段性成果时,另一个影响可吸入颗粒物浓度高低变化的重要因素是气象因素.     

Three-dimensional density-dependent flow and multicomponent reactive transport modeling of chlorinated solvent oxidation by potassium permanganate

A popular method for the treatment of aquifers contaminated with chlorinated solvents is chemical oxidation based on the injection of potassium permanganate (KMnO₄). Both the high density (1025 gL^− 1) and reactivity of the treatment solution influence the fate of permanganate (MnO₄) in the subsurface and affect the degree of contaminant treatment. The MIN3P multicomponent reactive transport code was enhanced to simulate permanganate-based remediation, to evaluate the pathways of MnO₄ utilization, and to assess the role of density contrasts for the delivery of the treatment solution. The modified code (MIN3P-D) provides a direct coupling between density-dependent fluid flow, solute transport, contaminant treatment, and geochemical reactions. The model is used to simulate a field trial of TCE oxidation in a sandy aquifer that is underlain by an aquitard. Three-dimensional simulations are conducted for a coupled reactive system comprised of ten aqueous components, two mineral phases, TCE (dissolved, adsorbed, and NAPL), reactive organic matter, and including ion exchange reactions. Model parameters are constrained by literature data and a detailed data set from the field site under investigation. The general spatial and transient evolution in observed concentrations of the oxidant, dissolved TCE, and reaction products are adequately reproduced by the simulations. The model elucidates the important role of density-induced flow and transport on the distribution of the treatment solution into NAPL containing regions located at the aquifer–aquitard interface. Model results further suggest that reactions that do not directly affect the stability of MnO₄ have a negligible effect on solution density and MnO₄ delivery.     

Mechanism insight into the formation of H2S from thiophene pyrolysis: A theoretical study

• Possible formation pathways of H₂S were revealed in thiophene pyrolysis. • The influence of hydrogen radicals on thiophene pyrolysis was examined. • Thiophene decomposition starts with hydrogen transfer between adjacent C atoms. • The presence of hydrogen radicals significantly promotes the formation of H₂S. Pyrolysis is an efficient and economical method for the utilization of waste rubber, but the high sulfur content limits its industrial application. Currently, the migration and transformation of the element S during pyrolysis of waste rubber is far from well known. In this work, a density functional theory (DFT) method was employed to explore the possible formation pathways of H₂S and its precursors (radicals HS· and S·) during the pyrolysis of thiophene, which is an important primary pyrolytic product of rubber. In particular, the influence of reactive hydrogen radicals was carefully investigated in the thiophene pyrolysis process. The calculation results indicate that the decomposition of thiophene tends to be initiated by hydrogen transfer between adjacent carbon atoms, which needs to overcome an energy barrier of 312.4 kJ/mol. The optimal pathway to generate H₂S in thiophene pyrolysis involves initial H migration and S-C bond cleavage, with an overall energy barrier of 525.8 kJ/mol. In addition, a thiol intermediate that bears unsaturated C-C bonds is essential for thiophene pyrolysis to generate H₂S, which exists in multiple critical reaction pathways. Moreover, the presence of hydrogen radicals significantly changes the decomposition patterns and reduces the energy barriers for thiophene decomposition, thus promoting the formation of H₂S. The current work on H₂S formation from thiophene can provide some theoretical support to explore clean utilization technologies for waste rubber.     

Statistical Issues in Assessing Anthropogenic Background for Arsenic

Conceptual and statistical issues surrounding the estimation of a background concentration distribution for arsenic are reviewed. How background area is defined and samples collected are shown to impact the shape and location of the probability density function that in turn affects the estimation and precision of associated distributional parameters. The overall background concentration distribution is conceptualized as a mixture of a natural background distribution, an anthropogenic background distribution and a distribution designed to accommodate the potential for contamination site samples being included into the background sample set. This concept is extended to a discussion of issues surrounding estimation of natural and anthropogenic background distributions for larger geographic areas. Finally, the mixture model is formally defined and statistical approaches to estimating its parameters discussed.     

The electronic properties of trimethylnaphthalenes as properties for the prediction of biodegradation rates: ab initio and DFT study

There is little information on trimethylnaphthalenes (TMNs) which are constituents of diesel fuel and bitumen emissions. In this study, a theoretical investigation of the electronic properties of all trimethylnaphthalene (TMN) isomers and their relation to biodegradation are presented. Equilibrium geometries, ionization potentials (IPs), electron affinities (EAs), dipole moments and electronic dipole polarizabilities of TMN isomers calculated by ab initio and Density Functional Theory (DFT) methods are reported. Polarizability and dipole moment computations have been performed in gas and in water solution using the polarizable continuum model (PCM). The results obtained show that the IP value varies little along the series of isomers while averaged static dipole polarizabilities (〈α〉) increase on passing from α,α,α-TMN to β,β,β-TMN isomers. This indicates that the binding affinity between TMNs and active site of bacterial enzymes is mainly determined by dispersive and inductive effects. Therefore, the computed polarizability values of TMNs can be used as predictors of the rates of biodegradation of TMNs.     

Dobbins概率边界模型及应用

在W.J.Padgett等对随机水质模型研究的基础上,本文以样本资料为重要信息,直接推求BOD和DO的联合分布函数。以此为基础,结合地面水水质标准,推出BOD-DO的耦合达标率公式,同时结合Dobbins模型导出了上游断面的BOD-DO概率边界值计算式。以沱江流域顺河场至中瓷厂水质资料作为实例进行计算,结果表明模型有广阔应用前景。      

Improvements in anisotropic models of single tree effects in Cartesian coordinates

For anisotropic density functions of e.g. fruit or leaf dispersal, most mathematical research is only done in polar coordinates. However, in software solutions aiming to derive inverse models for real world dispersal data, Cartesian coordinates may be preferred for several reasons. Thus, we introduce an anisotropic model in Cartesian coordinates following the approach in Wälder et al. (2009) with the von Mises approach. By introducing a correction factor, we thereby consider the fundamental attribute, that the integral over a density function with respect to the Cartesian coordinates has to be equal 1. It may have been overlooked so far that guaranteeing for this attribute needs different approaches whether working in polar or Cartesian coordinates. One result is that our approach can be used also for other anisotropic models rather than models from the von Mises approach.     

Modeling effects of toxin exposure in fish on long-term population size, with an application to selenium toxicity in bluegill (Lepomis macrochirus)

A primary goal in ecotoxicology is the prediction of population-level effects of contaminant exposure based on individual-level response. Assessment of toxicity at the population level has predominately focused on the population growth rate (PGR), but the PGR may not be a relevant toxicological endpoint for populations at equilibrium. Equilibrium population size may be a more meaningful endpoint than the PGR because a population with smaller equilibrium size is more susceptible to the negative effects of environmental variability. We address the individual-to-population extrapolation problem with modeling utilizing classical mathematical theory. We developed and analyzed a general model applicable to many freshwater fish species, that includes density-dependent juvenile survival and additional juvenile mortality due to toxicity exposure, and we quantified effect on equilibrium population size as a means of assessing toxicity. Individual-level effects are typically greater than population-level effects until the individual effect is large, due to compensatory density-dependent relationships. These effects are sensitive to the recruitment potential of a population, in particular the low-density first-year survival rate S_b. Assuming high S_b could result in underestimating effects of population-level toxicity. The equilibrium size depends directly on S_b, the reproductive potential, the toxin concentration at which mean mortality is 50% (LC₅₀), and the rate at which individual mortality increases with increasing toxin concentration. More experimental data are needed to decrease the uncertainty in estimating these parameters. We then used existing data for selenium toxicity in bluegill sunfish to parameterize a simulation version of the model as an example to assess the effects of environmental stochasticity on toxicity response. Effects of environmental variability resulted in simulated extinctions at much lower toxin concentrations than predicted deterministically.     

密度和品种对玉米田杂草及玉米产量的影响

通过对玉米田杂草的调查,研究了不同密度和品种对玉米田杂草种类和生物量变化及玉米产量的影响。结果表明:在玉米全生育期内共发现以稗草(Echinochloa colonum(Linn.)Link)、水花生(Alternanthera philoxeroides)、水芹(Lepidiumsativum)等为主的21种杂草,以水芹的重要值最高;随密度的增加杂草的总数量和鲜质量减少;半紧凑型品种对杂草数量和生物量的抑制作用大于紧凑型品种,且产量高出了21.99%。密度对玉米产量的影响差异不显著,以B3(57 000株/hm2)产量最高,比常规密度B1(42 000株/hm2)和高密度B4(64 500株/hm2)的产量提高了14.17%和0.6%。可见,应根据玉米的品种类型,因地制宜地确定适宜的种植密度,以利于高产稳产。     

Insight into selective removal of copper from high-concentration nickel solutions with XPS and DFT: New technique to prepare 5N-nickel with chelating resin

An efficient and profitable separation process was proposed to prepare 5N(the purity of the metal solution reaches 99.999%) high-purity nickel from 3N nickel-solutions using Purolite S984. The adsorption performance of this superior resin, especially its selectivity for metal ions,was explored quantitatively. The maximum adsorption capacity for copper was 2.286 mmol/g calculated by the Langmuir model, which was twice as large as that for nickel. In the binary systems, the adsorption capacity for nickel was decreased by 45%, indicating direct competition for the active sites. The infinite separation factor for copper versus nickel exceeded 300, revealing the feasibility of preparing5N-level high-purity nickel solutions, which was further verified using the 800 BV(bed volume) effluent in the column dynamic process.According to the cost–benefit analysis, purification contributed to a profit of approximately 60,000 USD per cycle, and the investment return period was less than 1/3 years. Density functional theory analysis confirmed that four nitrogen atoms would be involved in the coordination complex and thus a structure involving two five-membered rings could be achieved. The X-ray photoelectron spectra confirmed the involvement of nitrogen atoms,implying a coordination ratio of approximately 1:1.