氧氟沙星敏化光解磺胺甲恶唑

抗生素是环境中广泛存在的一类新兴污染物,因其可诱导细菌抗药性及产生抗性基因而备受关注.本研究发现氟喹诺酮类抗生素具有的光化学活性,可能影响共存的磺胺类抗生素（SAs）的转化.系统考察了一种典型的氟喹诺酮类抗生素—氧氟沙星（OFLO）对磺胺甲恶唑（SMX）的光化学转化.结果表明,在365 nm紫外光照条件下,OFLO可以有效敏化光解SMX.激发三重态（³OFLO^*）是促进SMX光解的主要活性物质.密度泛函理论（DFT）计算结合高分辨率质谱（HRMS）分析表明,³OFLO^*将SMX分子中的氨基氮氧化成一个自由基阳离子（R-NH₂^?+）.该自由基阳离子可水解生成羟胺衍生物,并进一步氧化生成亚硝化和硝化产物.此外,它们也可以二聚生成偶氮产物.光反应过程中,敏化剂OFLO也发生了降解.但OFLO的光解产物均保留了核心喹诺酮结构,因此也保留了OFLO分子的光敏活性.该研究有助于进一步了解抗生素复合污染情况下的环境行为,具有重要的环境意义.     

仿生腿式地形自适应起落架构型与动力学分析

针对垂直起降飞行器在复杂地形环境下实现平稳着陆的难题,利用仿生学设计理念,以无人直升机为对象,设计了一种基于多连杆机构设计的仿生腿式起落架系统。通过对腿部机构进行运动学分析和动力学分析,建立相关模型,在此基础上,进行仿生腿式起落架的运动控制。首先,从无人直升机的着陆稳定性和承载能力出发,对仿生腿式起落架机械构型进行分析,并介绍了腿部各部分结构。然后,针对仿生腿腿部结构,通过几何法完成对腿部正运动学和逆运动学的求解,建立足端位置与驱动关节角度之间的映射关系。最后,基于运动学模型及四连杆运动学特性,对机体和单腿进行了动力学分析,并建模。通过建立的运动学和动力学模型,结合设计的起落架结构,完成动力学仿真,实现了仿生腿式起落架在复杂地形环境下的平稳着陆,验证了结构的合理性和模型的准确性。     

叠氮增塑剂/硝化棉共混物的分子动力学模拟

目的 揭示叠氮增塑剂与硝化棉的相互作用机理,探索叠氮类增塑剂结构与性能间的关系,筛选能量性能和稳定性均较好的叠氮化合物。方法 建立硝化棉(NC)、1,3–二(叠氮乙酰氧基)–2–甲基–2–硝基丙烷(DAMNP)、1,3–双(叠氮乙酰氧基)–2–乙基–2–硝基丙烷(ENPEA)和1,8–二叠氮基–3,6–氧杂辛烷(AZTEGDN)纯物质模型以及NC/DAMNP、NC/ENPEA、NC/AZTEGDN共混物体系的微观分子模型,利用分子动力学模拟(MD)方法,对叠氮增塑剂/硝化棉的微观性质进行预测。分析共混体系的溶度参数、MSD值、结合能、径向分布函数、力学性能和玻璃化转变温度等性能。结果 DAMNP、ENPEA、AZTEGDN与NC之间的溶度参数差值较小。ENPEA与NC的结合能最大,DAMNP次之,AZTEGDN最小。3种增塑剂与NC的相互作用主要为vdW相互作用。加入增塑剂分子可以改善NC的运动能力,由于AZTEGDN的分子结构体积小,改善效果明显。径向分布函数分析结果进一步证明,NC与增塑剂分子间存在较强的氢键作用。结论 添加叠氮增塑剂可以改善NC的运动能力、力学性能,降低NC的玻璃化转变温度,起到了良好的增塑效果。     

System dynamics model for analyzing effects of eco-design policy on packaging waste management system

EU's long-term objective is to become a recycling and resource effective society, where waste is utilized as a resource and waste generation is prevented. A system dynamics model was developed to analyze the policy mechanisms that promote packaging material efficiency in products through increased recycling rates. The model includes economic incentives such as packaging and landfill taxes combined with market mechanisms, behavioral aspects and ecological considerations in terms of material efficiency (the packaging material per product unit, recycled fraction in products). The paper presents the results of application of various policy instruments for increasing packaging material efficiency and recovery rate and reducing landfilled fraction. The results show that a packaging tax is an effective policy instrument for increasing the material efficiency. It ensures the decrease of the total consumption of materials and subsequent waste generation. The tax helps to counteract a rebound effect, which, as identified by the analysis, can be caused by reduced material costs due to eco-design. The model is applied to the case of Latvia. Yet, the elements and structure of the model developed are similar to waste management systems in many countries. By changing numeric values of certain parameters, the model can be applied to analyze policy mechanisms in other countries.     

System Dynamics to Sustainable Water Resources Management in the Eastern Snake Plain Aquifer Under Water Supply Uncertainty1

Abstract: Water supply uncertainty continues to threaten the reliability of regional water resources in the western United States. Climate variability and water dispute potentials induce water managers to develop proactive adaptive management strategies to mitigate future hydroclimate impacts. The Eastern Snake Plain Aquifer in the state of Idaho is also facing these challenges in the sense that population growth and economic development strongly depend on reliable water resources from underground storage. Drought and subsequent water conflict often drive scientific research and political agendas because water resources availability and aquifer management for a sustainable rural economy are of great interest. In this study, a system dynamics approach is applied to address dynamically complex problems with management of the aquifer and associated surface‐water and groundwater interactions. Recharge and discharge dynamics within the aquifer system are coded in an environmental modeling framework to identify long‐term behavior of aquifer responses to uncertain future hydrological variability. The research shows that the system dynamics approach is a promising modeling tool to develop sustainable water resources planning and management in a collaborative decision‐making framework and also to provide useful insights and alternative opportunities for operational management, policy support, and participatory strategic planning to mitigate future hydroclimate impacts in human dimensions.     

基于生物质能的芒属（Miscanthus）植物碳动态和收支研究进展

生物质能（Biomass energy）是最为广泛的可再生能源，其中多年生芒属C4植物（Miscanthus）由于具有巨大碳固定能力而成为潜力巨大的生物质能植物。中国是芒属植物芒草起源中心，但相对于欧洲国家应对能源危机和温室效应而采取的芒草研究与应用来说，仍处于起步阶段。我国长期以来传统的草地利用模式，决定了在南方草地的研究显著少于北方，近年来芒草在华南地区的运用研究集中于生态修复，对草本植物群落基于生态系统水平的 CO2气体交换能力的研究仍然相当缺乏，在二氧化碳浓度持续增长及全球变暖背景下，生物质能植物及其碳汇功能的相关研究尤显重要。我国南方近6700万hm2退化丘陵草坡急待恢复或处于恢复中，草坡地芒属植物符合生物质能植物标准，施肥少，害虫少，农药输入少，能够有效地利用光、水等自然资源。考虑到C4植物具有比C3植物更强的光合作用能力，高光能利用率C4芒属植物的碳固定能力及能源潜力值得重视，但缺乏科学的碳动态和碳收支评估。综述了国内外芒草生物量特征与生物质能潜力研究现状，重点论述芒属植物生态系统水平的碳动态和收支能力研究，探讨了系统水平更客观评估芒属碳源汇（Carbon sequestration）功能的方法，基于生物量过程的研究结果及华南地区草坡研究历史和现状，为草坡地生物质能的合理开发利用提出了相关对策，强调在我国南方开发和利用芒属植物资源具有重要能源价值和经济、环境效益。     

Hydrolysis and photolysis of oxytetracycline in aqueous solution

Oxytetracycline ((2Z,4S,4aR,5S,5aR,6S,12aS)-2-(amino-hydroxy-methylidene)-4-dimethylamino-5,6,10,11,12a-pentahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione) is a member of tetracycline antibiotics family and is widely administered to farm animals for the purpose of therapeutical treatment and health protection. Increasing attention has been paid to the environmental fate of oxytetracycline and other veterinary antibiotics with the occurrence of these antibiotics in the environment. The hydrolysis and photolysis degradation of oxytetracycline was investigated in this study. Oxytetracycline hydrolysis was found to obey the first-order model and similar rate constant values ranging from 0.094 ± 0.001 to 0.106 ± 0.003 day^{? 1} were obtained at different initial concentration ranging from 10 to 230 μ M. Solution pH and temperature were shown to have remarked effects on oxytetracycline hydrolysis. The hydrolysis in pH neutral solution appeared to be much faster than in both acidic and alkaline solutions. Oxytetracycline half-life decreased from 1.2 × 10² to 0.15 day with the increasing temperature from 4 ± 0.8 to 60 ± 1°C. The presence of Ca^{2 +} made oxytetracycline hydrolytic degradation kinetics deviate from the simple first-order model to the availability-adjusted first-order model and greatly slowed down the hydrolysis. Oxytetracycline photolysis was found to be very fast with a degradation rate constant at 3.61 ± 0.06 day^{? 1}, which is comparable to that of hydrolysis at 60°C. The presence of Ca^{2 +} accelerated oxytetracycline photolysis, implying that oxytetracycline become more vulnerable to sunlight irradiation after chelating with Ca^{2 +}. The photolysis may be the dominant degradation pathway of oxytetracycline in shallow transparent water environment.     

Two-Compartment Sorption of Phenanthrene on Eight Soils with Various Organic Carbon Contents

Sorption characteristics of phenanthrene (PHE) were studied on eight soils with organic carbon contents spanning over an order of magnitude using phase distribution relationships (PDRs) at 1 h, 48 h, and 720 h contact times. A new algebraic method was employed to describe the sorption characteristics at different time intervals (between 1 h and 48 h, and 1 h and 720 h). It was found that nonlinearity increased with increasing contact time and sorption that occurred in the subsequent time interval following the initial 1 h exhibited stronger isotherm nonlinearity. Sorption coefficients were positively correlated with the organic carbon contents of the soils. Detailed sorption dynamics were also examined on these soils. A two-compartment, first-order model was used to describe the sorption dynamics. The rate constants of the two compartments differed 18–170 times, suggesting the dissimilar sorption behaviors of the mathematically separated compartments. These two compartments were labeled fast and slow sorption compartment according to the rate constants. Calculation showed that the fast compartment accounted for over 80% of the overall sorption at the initial 1 h, while the slow compartment predominated the total sorption in the following 47 h. By combining the discussion of PDRs and sorption dynamics, the contributions of the two compartments to linear and nonlinear sorption were differentiated. The slow sorption compartment made a major contribution to nonlinear sorption and possibly to sequestration of organic pollutants by these soils.     

Effect of selected organic and inorganic snow and cloud components on the photochemical generation of nitrite by nitrate irradiation

The effect of selected organic and inorganic compounds, present in snow and cloudwater was studied. Photolysis of solutions of nitrate to nitrite was carried out in the laboratory using a UVB light source. The photolysis and other reactions were then modelled. It is shown that formate, formaldehyde, methanesulphonate, and chloride to a lesser extent, can increase the initial formation rate of nitrite. The effect, particularly significant for formate and formaldehyde, is unlikely to be caused by scavenging of hydroxyl radicals. The experimental data obtained in this work suggest that possible causes are the reduction of nitrogen dioxide and nitrate by radical species formed on photooxidation of the organic compounds. Hydroxyl scavenging by organic and inorganic compounds would not affect the initial formation rate of nitrite, but would protect it from oxidation, therefore, increasing the concentration values reached at long irradiation times. The described processes can be relevant to cloudwater and the quasi-liquid layer on the surface of ice and snow, considering that in the polar regions irradiated snow layers are important sources of nitrous acid to the atmosphere. Formate and (at a lesser extent) formaldehyde are the compounds that play the major role in the described processes of nitrite/nitrous acid photoformation by initial rate enhancement and hydroxyl scavenging.     

建筑火灾烟气中CO迁移规律的FDS模拟

以T型"侧间-走廊"典型建筑火灾为模拟对象,分析烟气在走廊中的水平和垂直流动特征,并对火源房门高低、走廊端头启闭和多房门启闭等场景使用火灾模拟软件(FDS)进行了模拟和远距离房间CO浓度的迁移规律的分析。结果表明:烟气从火源房间经拱腹溢出在走廊中形成受限空间的顶棚射流;门檐高度决定了CO能够在走廊中的迁移量;烟气在走廊远距离封闭端头形成上部的热烟气层,中部回流层和下层的补气层;其中中部烟气回流层的高低、流速和CO浓度是影响临近非火源房间CO浓度的重要因素。走廊启闭和多房门火灾场景的模拟结果也进一步证明了CO的迁移规律。