计算毒理学在内分泌干扰物筛选上的应用和展望

内分泌干扰物通过干扰内分泌系统导致多种疾病,如生殖疾病、肥胖症甚至癌症。然而,面对环境中大量潜在的内分泌干扰物,传统的体外、体内评估方法由于成本高、耗时长等问题,难以实现内分泌干扰物的高通量筛查。计算毒理学逐渐发展成为被美国环保局(Environmental Protection Agency,EPA)、经济合作与发展组织(Organization for Economic Co-operation and Development,OECD)等机构所推荐的内分泌干扰物筛选与预测方法。本文综述了计算毒理学在内分泌干扰物筛选上的进展,主要包括分子对接和分子动力学模拟的应用,并对有害结局路径(adverse outcome pathway,AOP)的方法进行介绍和展望。     

p,p'-DDE与雄激素受体突变体H874Y及T877A激动性作用机制的理论研究

1,1-二氯-2,2-双(对氯苯基)乙烯(p,p'-DDE)是一种已知的雄激素受体(androgen receptor,AR)拮抗剂。有趣的是,已有研究证实p,p'-DDE同时可经由作用于AR的2种天然突变体H874Y和T877A产生拟雄激素效应,但其相互作用的分子机制尚不清晰。本研究联用分子动力学模拟与MM-GBSA方法,以内源性激素二氢睾酮(DHT)作为对照,对p,p'-DDE与2种突变体的相互作用分子机制进行了研究。模拟结果指出范德华相互作用是维持p,p'-DDE与AR突变体结合的主要驱动力,而溶剂化作用的差异是导致p,p'-DDE与H874Y具有较高结合活性的主要原因,H874Y结合口袋与p,p'-DDE的结构匹配度优于与T877A。与内源性配体二氢睾酮相比较,范德华作用与静电相互作用的差异是造成p,p'-DDE比DHT结合活性低的主要原因,p,p'-DDE与AR突变体之间缺乏氢键的稳定。MM-GBSA的结果确定p,p'-DDE与突变体结合过程的关键氨基酸以疏水性残基为主,其中L704、M745、L873尤为重要。计算获得的p,p'-DDE对H874Y及T877A相互作用分子机制有助于理解该污染物在不同人群中内分泌干扰效应的差异。     

The channels of the effect of government expenditure on the environment: evidence using dynamic panel data

This paper explores the relationship between government spending and environmental quality using panel data for 94 countries for the period 1970–2008. We identify and estimate three distinct channels that comprise the total direct effect of government expenditure on air pollution, namely a marginal effect, an effect conditional on economic growth and an effect conditional on institutional quality. Since adjustment rate of emissions to their equilibrium level is slow due to technological and institutional reasons, we explicitly take into account dynamics by applying appropriate econometric methods. The results demonstrate that there is a significant alleviating direct effect of government expenditure on SO₂ and NO_x emissions, which increases with the level of economic growth and democracy. However, there is no evidence of a significant effect on pollutants with more global impact on the environment and human health, like N₂O and CO₂, implying that the adoption of international environmental treaties is required in this case.     

Impact of demographic dynamics on CO_2 emissions in Sichuan,China

Global climate change is one of the major environmental issues faced by humans.Existing evidence indicates that the anthropogenic push for a rise in the atmospheric concentration of greenhouse gases(GHGs)(particularly CO_2)has been a primary cause for global warming.Aside from economic and teclinological factors,demographic dynamics(including human consumption in a broad demographic sense)has been a major driver for CO_2 emissions.In this paper,we performed both nonlinear regression analysis(based on the STIRPAT model)and gray correlation degree analysis(based on gray system theory)on the impact of demographic dynamics on CO_2 emissions.Our results reveal that CO_2 emissions are positively correlated with population size and GDP per capita and negatively correlated with energy intensity.We also show that gray correlation degree with CO_2 emissions for five variables(i.e.,household consumption,urbanization rate,household size,population aging rate,population size)varies substantially:household consumptionurbanization ratehousehold sizepopulation aging ratepopulation size,with household consumption being the highest,and population size the lowest.To mitigate the impact of demographic dynamics on CO_2 emissions,it is of vital significance to nurture people's awareness of sustainable consumption and to adhere to current population control policies.     

无锡市生态足迹的系统动力学仿真研究

以生态足迹衡量居民对生态资源的需求,构建了包含社会经济、环境、人口、资源子系统的无锡市生态足迹系统动力学模型,分析了各因素对生态足迹系统的驱动作用和相互关系。基于模型预测了无锡市“十二五”期间的生态足迹数值,显示未来5年无锡市的生态足迹将继续呈现递增趋势,反映出居民对生态资源需求和对环境潜在压力不断增大。因此,市政府需重视居民的生态需要,不断改善生态环境,持续推进生态城市建设工作。     

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.     

旋流分离器油水分离效率的模拟研究

采用计算流体力学的方法,探讨了操作条件和物料特性对旋流分离器分离油水效率的影响。旋流器为单锥双入口,其主直径为50 mm,锥角为5.5°。模拟过程中,采用商业用软件‘Fluent 6.3’中的雷诺应力模型和欧拉多相流模型来模拟不同条件下油水旋流分离器的分离性能。模拟结果表明,对于本研究的油水旋流分离器,最佳的分流比是10%,最佳的油滴浓度是0.5%(V/V)。在最佳的分流比和油滴浓度下,当进口流速为10.46 m/s时,油水旋流分离器可将15μm的油滴去除80%以上,油滴的分离界限粒径d50(50%的分离效率)为9.2μm。在模拟的基础上,用统计软件STATISTICA6.0对分离效率与操作条件和物料特性之间的关系进行拟合。通过拟合式预测的分离效率与实测值相吻合,误差小于15%。     

柔性散粒材料静力及动力学性能实验研究

战场环境下单兵防常规炸弹爆炸抗震减震技术装备及器材,由于受经费投入、战场环境等因素影响,一直没有成功研制并得到装备.通过室内砂箱振动台震动模拟试验,测试了不同柔性散粒材料在震动条件下的加速度值,对其减震性能作了一些初步的探讨.通过研究,可以看到柔性散粒材料在隔震方面具有其他材料所不具有的优越性能,可以作为制造隔震器材的首选.     

聚能药包在岩石控制爆破技术中的应用研究

聚能爆破技术是岩石控制爆破技术中有待开发的领域。根据爆炸力学、岩石断裂力学理论,从当前控制爆破面临的问题入手,对线性聚能药包(Linear shaped charge)在岩石定向断裂爆破中裂纹的产生、扩展以及主要爆破参数进行了分析研究,并利用自制线性聚能药包在巷道掘进中进行了试验。试验结果是聚能药包形成的巷道轮廓外爆震裂隙不明显,巷道断面平整,凹凸量不超过50mm,眼痕率高达96%以上,经济和社会效益明显。这些均表明聚能爆破是一种理想的定向断裂控制爆破技术。