对特辛基苯酚干扰雌激素受体作用的分子基础及其对ERβ亚型选择性结合的理论研究

对特辛基苯酚(4-tert-octylphenol,PTOP)是一种环境内分泌干扰物。已有研究发现虽然其能够直接与雌激素受体(estrogen receptor,ER)的两种亚型(ERα,ERβ)结合并产生干扰效应,但其结合能力却各不相同,PTOP对ERβ表现出更强的结合活性。为了探究PTOP与ER结合的分子机制及其对ER两种亚型的选择性机制,本文采用分子动力学模拟对PTOP-ER复合物进行了研究,并利用MM-GBSA方法计算了结合自由能。结果表明,范德华作用是维持PTOP与ER结合的主要驱动力;而极性相互作用的差异是导致PTOP对ERα和ERβ产生选择性结合的重要因素,PTOP与ERα之间的极性溶剂化作用阻碍了两者的结合。将PTOP与ER的天然底物雌二醇进行比较,发现PTOP与ER口袋之间缺乏氢键稳定二者结合,因此PTOP的结合活性较低。计算模拟亦指出了PTOP结合过程中发挥重要作用的关键氨基酸。以上计算结果将有助于我们进一步理解PTOP影响ER介导生理过程的干扰机制。     

基于控制单元的农村生活污水处理优化模型

基于系统动力学(SD)模拟模型和Powell优化模型,建立了农村生活污水污染物削减量与治理费用的SD-Powell模拟优化耦合模型,该模型可模拟预测污染物排放量,建立污染物削减量与治理费用函数关系.在此基础上,以污水治理费用最小为目标,以污水处理量为约束条件,对区域污染物削减量进行空间优化,得到最小治理费用下的最大污染物削减量.以常州市为例进行实证分析,模拟结果显示,2020年常州市农村生活污水COD和NH3-N排放量将达到16583t和2551t,分别比2008年增长4.60%和4.59%.采用聚类方法将常州市51个乡镇划分为4类控制单元,得到4类地区COD、NH3-N治理费用函数.各单位治理资金削减量存在明显差异,COD削减率的排序依次为:I类控制单元413kg/万元、IV类控制单元 380kg/万元、II类控制单元352kg/万元、III类控制单元348kg/万元,NH3-N削减率的排序依次为:III类控制单元65kg/万元、I类控制单元64kg/万元、IV类控制单元58kg/万元、II类控制单元54kg/万元,全区域削减率达到100%需要的治理费用约为16870万元.污染物削减空间优化结果显示,基于控制单元空间优化的削减效率高于平均分配的结果,治理费用在1000 -16870万元/a范围,COD、NH3-N的削减率分别提高6.4%和7.4%,4类地区的优先排序顺序依次为I类,IV类,II类和III类.     

基于水环境约束的抚仙湖流域农业结构调整研究

农业面源污染严重污染水体,是水体富营养化和水质恶化的主要污染源. 在考虑水环境容量农业分配量、农业面源污染削减、粮食及副食品安全的基础上,建立抚仙湖流域农业产业结构优化调整的系统动力学模型,并设置惯性发展和目标导向2种发展方案进行仿真模拟. 结果表明:目标导向发展方案可以有效降低流域内污染物入湖量,TN和TP分别削减了221.45和24.74 t,处在允许的水环境容量农业分配量范围内. 根据调整优化结果,建议在抚仙湖流域大力发展绿色有机生态农业,形成观光休闲农业产业;建立集中养殖小区,采用立体式生态饲养畜禽模式.      

Pattern formation of a predator-prey system with Ivlev-type functional response

In this paper, we investigate the spatial pattern formation of a predator-prey system with prey-dependent functional response Ivlev-type and reaction-diffusion. The Hopf bifurcation of the model is discussed, and the sufficient conditions for the Turing instability with zero-flux boundary conditions are obtained. Based on this, we perform the spiral and the chaotic spiral patterns via numerical simulation, i.e., the evolution process of the system with the initial conditions which was small amplitude random perturbation around the steady state. For the sake of learning the pattern formation of the model further, we perform three categories of unsymmetric initial condition, and find that with these special initial conditions the system can emerge not only spiral pattern but also target pattern and so on, and the effect of these special conditions on the formation of spatial patterns is less and less with more and more iterations but the effect does not decay forever. This indicates that for prey-dependent type predator-prey system, pattern formations do depend on the initial conditions, while for predator-dependent type they do not.     

The interplay of sex ratio, male success and density-independent mortality affects population dynamics

Environmental constraints can limit a population to a certain size, which is usually called the carrying capacity of a habitat. Besides to this ‘external’ factor, which is mainly determined by the limitation of resources, we investigate here another set of population-intrinsic factors that can limit a population size significantly below the maximum sustainable size. Firstly, density-independent mortality is a prominent factor in all organisms that show age-related and/or accidental death. Secondly, in sexually reproducing organisms the sex ratio and the success of pairing is important for finding reproductive partners. Using a simple model, we demonstrate how sex ratio, mating success and gender-specific mortality can strongly affect the speed of population growth and the maximum population size. In addition, we demonstrate that density-independent mortality, which is often neglected in population models, adds a very important feature to the system: it strongly enhances the negative influence of unbiased sex ratios and inefficient pairing to the maximum sustainable population size. A decrease of the maximum population size significantly affects a population's survival chance in inter-specific competition. Thus, we conclude that the inclusion of density-independent mortality is crucial, especially for models of species that reproduce sexually. We show that density-independent mortality, together with biased sex ratios, can significantly lower the abilities of a population to survive in conditions of strong inter-specific competition and due to the Allee effect. We emphasize that population models should incorporate the sex ratio, male success and density-independent mortality to make plausible predictions of the population dynamics in a gender-structured population. We show that the population size is limited by these intrinsic factors. This is of high ecological significance, because it means that there will always be resources available in any habitat that allows other species (e.g., invaders) to use these resources and settle successfully, if they are sufficiently adapted.     

A linked model of animal ecology and human behavior for the management of wildlife tourism

Wildlife tourism attractions are characterized as having intricately coupled human-wildlife interactions. Accordingly, the ability to mitigate negative impacts of tourism on wildlife necessitates research into the ecology of the system and of the human dimensions, since plans aimed at optimizing wildlife fitness must also be acceptable to tourists. We developed an integrated systems dynamics model for the management of tourist-stingray interactions at ‘Stingray City Sandbar’ (SCS), Cayman Islands. The model predicts the state of the tourism attraction over time in relation to stingray population size, stingray life expectancy, and tourist visitation under various management scenarios. Stingray population data in the model comprised growth rates and survival estimates (from mark-and-recapture data) and mortality estimates. Inputted changes in their respective rates under different management scenarios were informed by previous research. Original research on the demand of heterogeneous tourist segments for management regulations via a stated choice model was used to calculate changes in the tourist population growth rate from data supplied by the Caymanian government. The management attributes to which tourists were responsive also have anticipated effects on stingray ecology (migration and mortality), and vice versa, thus linking the two components. We found that the model's predictions over a 25-year time span were sensitive to the stingray population growth rate and alternate management options. Under certain management scenarios, it was possible to maximize both the tourist segment in favor of no management and stingray numbers while reducing stingray health. However, the most effective relative strategy included a reduction in visitor density, restricted stingray interactions, and an imposition of a small fee. Over time, although fewer stingrays were predicted to remain at SCS, they would live longer and experience fewer stochastic disease events, and the desirable tourist segment was predicted to predominate. By understanding how management will affect tourist activities and their subsequent impacts on both wildlife health and visitor satisfaction, one can explore the management alternatives that would optimize both.     

A dynamic model for assessing the effects of management strategies on the reduction of construction and demolition waste

During the past few decades, construction and demolition (C&D) waste has received increasing attention from construction practitioners and researchers worldwide. A plethora of research regarding C&D waste management has been published in various academic journals. However, it has been determined that existing studies with respect to C&D waste reduction are mainly carried out from a static perspective, without considering the dynamic and interdependent nature of the whole waste reduction system. This might lead to misunderstanding about the actual effect of implementing any waste reduction strategies. Therefore, this research proposes a model that can serve as a decision support tool for projecting C&D waste reduction in line with the waste management situation of a given construction project, and more importantly, as a platform for simulating effects of various management strategies on C&D waste reduction. The research is conducted using system dynamics methodology, which is a systematic approach that deals with the complexity - interrelationships and dynamics - of any social, economic and managerial system. The dynamic model integrates major variables that affect C&D waste reduction. In this paper, seven causal loop diagrams that can deepen understanding about the feedback relationships underlying C&D waste reduction system are firstly presented. Then a stock-flow diagram is formulated by using software for system dynamics modeling. Finally, a case study is used to illustrate the validation and application of the proposed model. Results of the case study not only built confidence in the model so that it can be used for quantitative analysis, but also assessed and compared the effect of three designed policy scenarios on C&D waste reduction. One major contribution of this study is the development of a dynamic model for evaluating C&D waste reduction strategies under various scenarios, so that best management strategies could be identified before being implemented in practice.     

Simulation of co-incineration of sewage sludge with municipal solid waste in a grate furnace incinerator

Incineration is one of the most important methods in the resource recovery disposal of sewage sludge. The combustion characteristics of sewage sludge and an increasing number of municipal solid waste (MSW) incineration plants provide the possibility of co-incineration of sludge with MSW. Computational fluid dynamics (CFD) analysis was used to verify the feasibility of co-incineration of sludge with MSW, and predict the effect of co-incineration. In this study, wet sludge and semi-dried sludge were separately blended with MSW as mixed fuels, which were at a co-incineration ratios of 5 wt.% (wet basis, the same below), 10 wt.%, 15 wt.%, 20 wt.% and 25 wt.%. The result indicates that co-incineration of 10 wt.% wet sludge with MSW can ensure the furnace temperature, the residence time and other vital items in allowable level, while 20 wt.% of semi-dried sludge can reach the same standards. With lower moisture content and higher low heating value (LHV), semi-dried sludge can be more appropriate in co-incineration with MSW in a grate furnace incinerator.     

CO在烟煤中吸附与扩散的分子模拟研究

为揭示CO在烟煤中的微观吸附和扩散机理,利用Wiser烟煤分子模型,通过巨正则蒙特卡洛(GCMC)和分子动力学方法,研究5种不同温度(293.15,303.15,313.15,323.15,333.15 K)下,压力为0.1～3.0 MPa时CO吸附量、吸附热的变化,采用能量分布分析CO在烟煤中的吸附行为,利用扩散系数和扩散活化能研究CO在烟煤中的扩散特性。研究结果表明：CO在烟煤分子中的模拟结果符合朗格缪尔(Langmuir)吸附规律,随着温度的升高,Langmuir参数a和b减小,CO在烟煤分子中饱和吸附量和吸附能力降低。温度越高,烟煤分子的等量吸附热越低,烟煤分子吸附CO分子的平均等量吸附热为21.20～23.11 kJ/mol,小于42 kJ/mol,属于物理吸附;随着压力的升高,CO分子由能量较高的优势吸附位点逐渐向相对较弱的吸附位点移动;在模拟的温度和压力条件下,CO在烟煤分子模型中的扩散系数随温度和压力的升高而增加,扩散活化能随压力的升高而减小。研究结果为揭示CO在烟煤分子中微观吸附与扩散规律,准确预测采空区封闭火区煤自燃情况具有重要意义。     

铬酸钠晶体中铝酸钠杂质的分离

重点研究了含有杂质氢氧化钠和铝酸钠的酸钠晶体中铬酸钠和铝酸钠溶解动力学,洗涤一定组成的混合晶体的结果表明,两者在溶解动学方面具有很大差别,铬酸钠能迅速达到溶解平衡,而铝酸钠极易形成过程饱和溶液,且有一定的稳定性。