Effect of ambient polycyclic aromatic hydrocarbons and nicotine on the structure of Aβ42 protein

● B[a]P, nicotine and phenanthrene molecules altered the secondary structure of Aβ₄₂. ● β-content of the peptide was significantly enhanced in the presence of the PAHs. ● Nicotine made stable cluster with Aβ₄₂ peptide via hydrogen bonds. ● Phenanthrene due to its small size, interfered with the Aβ₄₂ monomer more strongly. Recent studies have correlated the chronic impact of ambient environmental pollutants like polycyclic aromatic hydrocarbons (PAHs) with the progression of neurodegenerative disorders, either by using statistical data from various cities, or via tracking biomarkers during in-vivo experiments. Among different neurodegenerative disorders, PAHs are known to cause increased risk for Alzheimer’s disease, related to the development of amyloid beta (Aβ) peptide oligomers. However, the complex molecular interactions between peptide monomers and organic pollutants remains obscured. In this work, we performed an atomistic molecular dynamics study via GROMACS to investigate the structure of Aβ₄₂ peptide monomer in the presence of benzo[a]pyrene, nicotine, and phenanthrene. Interestingly the results revealed strong hydrophobic, and hydrogen-bond based interactions between Aβ peptides and these environmental pollutants that resulted in the formation of stable intermolecular clusters. The strong interactions affected the secondary structure of the Aβ₄₂ peptide in the presence of the organic pollutants, with almost 50 % decrease in the α-helix and 2 %–10 % increase in the β-sheets of the peptide. Overall, the undergoing changes in the secondary structure of the peptide monomer in the presence of the pollutants under the study indicates an enhanced formation of Aβ peptide oligomers, and consequent progression of Alzheimer’s disease.     

爆破地震波作用下尾矿坝的有限元动力分析

为了了解某钼矿进行爆破采矿是否会对近距离的尾矿坝产生破坏作用,结合实际勘探资料,在二维静力非线性有限元分析的基础上,进行爆破地震波作用下坝体的动力反应分析,综合研究了动位移、动应力和加速度时程等关键物理量变化的规律性,并在此基础上进一步结合试验资料对坝体进行了液化判断及稳定性分析。分析结果表明,该钼矿在规定的爆心距、药量范围内进行爆破采矿时,相邻的尾矿坝是安全稳定的。本文的研究结果对爆破设计、现场采矿及尾矿坝体运行维护均具有一定的指导意义。     

土地利用方式和施肥管理对黑土物理性质的影响

为了探讨东北黑土区土壤水分的调控能力及其影响因素以及土壤水分对降水和不同植被覆盖的响应,以海伦农田生态系统国家野外科学观测研究站内的长期定位试验为基础,利用中子水分仪测定土壤体积含水量,研究裸地、休闲地以及包括单施有机肥、化肥+秸秆还田、单施化肥和不施肥4种处理的农田耕层土壤物理性质和土壤水分动态.结果表明:与休闲地相比,农田土壤容重增加7.47％,而孔隙度、饱和含水量和田间持水量均呈降低趋势,分别下降2.59、6.04和1.90百分点;肥料的施入尤其是施用有机肥和秸秆还田能够改善土壤物理性质;裸地土壤物理性质最差.由于植被耗水量较大,农田和休闲地土壤剖面年平均体积含水量显著低于裸地,施用化肥和秸秆还田可显著降低农田土壤剖面年平均体积含水量.各处理土壤剖面水分变异系数均随土壤深度的增加(0～70 cm深处)而呈先减小后增加趋势.由于植被生长的耗水作用,休闲地和农田土壤水分变化比裸地强烈,秸秆还田加剧了农田土壤水分的变异.土壤储水量的动态变化与降水量之间存在明显相关性,不同土地利用方式和施肥管理对浅层土壤储水量的影响较大,但随着土壤深度的增加,各处理对土壤储水量的影响越来越不明显.     

灾害视角下基于隐患因素的生态安全演变机理与系统动力学特征

通过"灾害学"视角认识和理解生态安全,针对隐患因素对安全状态的影响,探讨了生态安全演变的隐患触发传递与响应控制机理,并从系统动力学的视角论述生态安全是反馈的动力系统和非线性的动态系统特征。研究表明,生态安全因素分析必须包含隐患因素分析;安全评价要素范围必须扩展。生态安全系统由隐患触发传递系统和响应控制管理系统组成,且两系统之间以及子系统各要素之间相互影响、相互联系,是隐患因素不断触发、传递、响应和控制的复合高阶演变过程,具有非线性灾变性、自组织及被组织性和有序与无序的动态性。     

煤矿安全管理的系统动力学仿真分析

从安全投入和安全产出的角度分析煤矿安全管理系统各要素之间错综复杂和相互依存的关系;运用系统动力学的相关理论和方法研究煤矿安全管理与控制问题;利用VENSIM建模软件做出各要素之间的因果关系图,建立煤矿安全管理的系统动力学流图模型。采用宁煤集团灵新煤矿的实际安全生产数据进行模拟分析,确立最优安全管理与控制方案,提升煤矿安全生产水平。     

3m直径煤油池火灾火焰特性的数值研究

为了预测油池火灾的火焰特性,采用CFD模拟技术开展静风状态下3 m直径煤油液池的火灾场景模拟,探讨火焰温度、火焰羽流速度、辐射热通量、燃烧产物质量分数等油池火焰特性参数随高度的变化关系;并结合火焰形态分布,提出一种4区域模型,即将湍流扩散火焰划分为油气混合燃烧区、燃烧火焰区、烟尘区和热烟气区来分析燃烧气流在不同高度的实际物理化学特性。此外,通过经验公式和CFD模拟2种方法分别计算出3 m直径煤油池火灾的火焰高度、火焰表面的辐射通量及热辐射破坏半径,并对计算结果进行比较分析,结果表明:2种方法可互相补充完善,有助于池火灾的热辐射危害性评估。     

兰州市郊红砂种群数量动态与分布格局

对兰州市南北两山天然分布的红砂种群数量动态和空间分布格局进行研究。利用地径回归得到红砂种群年龄结构,编制静态生命表,进行生存分析及谱分析,计算红砂种群年龄结构动态指数,以揭示种群数量动态特征;采用扩散系数、负二项指数、平均拥挤度、聚块性指数、扩散型指数、丛生指数、Cassie指数和Green指数8个分布指标判断红砂种群时空尺度上的格局类型。结果表明,南北两山红砂种群密度、盖度适宜,动态指数均大于0,呈现增长型,并存在明显的周期性;种群以中幼龄植株为主体,各龄级的死亡率基本平稳,但在第Ⅱ过渡到第Ⅲ龄级时,出现死亡高峰,存活曲线趋于Deevey-Ⅲ型。种群时空异质性明显,阳坡的红砂种群呈现聚集分布,阴坡则多呈现均匀分布;不同发育阶段红砂种群分布格局呈现明显递变规律,幼龄阶段聚集度高,随着年龄增大,聚集性大幅减弱。     

HAN基ECSP凝胶模型的构建与分子动力学模拟

目的 从微观分子的角度对硝酸羟胺(HAN)基电控固体推进剂(Electrically Controlled Solid Propellants,ECSP)的性能参数进行模拟与计算。方法 利用分子表面静电势(ESP)对HAN分子2种可能的构型进行优化和稳定性分析。通过真空非周期性分子动力学模拟得到聚乙烯醇(PVA)分子稳定构型,并以HAN基ECSP的主要成分按一定比例构建凝胶模型。基于RESP(Restrained Electrostatic Potential)电荷生成更准确的凝胶模型拓扑文件,并进行凝胶模型的分子动力学模拟、模型稳定分析以及模型参数计算。结果 凝胶模型总能量相对平均值的周期性波动不超过7%。由于三维PVA链的包裹,H2O分子的扩散系数被大幅削弱。氢键分析和径向分布函数表明氢键键长主要分布在0.282 6 nm附近,PVA与H2O间的氢键较少,H2O与HAN、H2O与H2O之间的氢键较多。模型密度为1.405 g/cm³,与实验值吻合度高。在283、293、303 K下,HAN基ECSP凝胶模型的拉伸模量依次降低,剪切模量先增后减。在15 K/600 ps冷却速率下,HAN基ECSP凝胶模型的拉伸模量和剪切模量均增大。结论 ECSP制备结束后,冷却过程中的环境温度不宜过高,否则容易造成ECSP力学性能的快速下降,快速冷却可以提高ECSP的力学性能。     

Effects of site-selection bias on estimates of biodiversity change

Estimates of biodiversity change are essential for the management and conservation of ecosystems. Accurate estimates rely on selecting representative sites, but monitoring often focuses on sites of special interest. How such site-selection biases influence estimates of biodiversity change is largely unknown. Site-selection bias potentially occurs across four major sources of biodiversity data, decreasing in likelihood from citizen science, museums, national park monitoring, and academic research. We defined site-selection bias as a preference for sites that are either densely populated (i.e., abundance bias) or species rich (i.e., richness bias). We simulated biodiversity change in a virtual landscape and tracked the observed biodiversity at a sampled site. The site was selected either randomly or with a site-selection bias. We used a simple spatially resolved, individual-based model to predict the movement or dispersal of individuals in and out of the chosen sampling site. Site-selection bias exaggerated estimates of biodiversity loss in sites selected with a bias by on average 300–400% compared with randomly selected sites. Based on our simulations, site-selection bias resulted in positive trends being estimated as negative trends: richness increase was estimated as 0.1 in randomly selected sites, whereas sites selected with a bias showed a richness change of −0.1 to −0.2 on average. Thus, site-selection bias may falsely indicate decreases in biodiversity. We varied sampling design and characteristics of the species and found that site-selection biases were strongest in short time series, for small grains, organisms with low dispersal ability, large regional species pools, and strong spatial aggregation. Based on these findings, to minimize site-selection bias, we recommend use of systematic site-selection schemes; maximizing sampling area; calculating biodiversity measures cumulatively across plots; and use of biodiversity measures that are less sensitive to rare species, such as the effective number of species. Awareness of the potential impact of site-selection bias is needed for biodiversity monitoring, the design of new studies on biodiversity change, and the interpretation of existing data.     

流域污染负荷水质响应的时空数值源解析方法研究

以目前广泛应用的环境流体动力学模型EFDC为平台,构建时空数值源解析方法,理论上可以得到任意时刻任意空间点位污染物的来源构成.其原理是考虑水质模型的微分方程,直接对每个污染负荷再微分,从而将原来1个微分方程变为关于每个污染源的微分方程组,然后联立以EFDC的水动力模型求解,得到每个源对每个时空点的贡献.概化的抚仙湖模型作为数值案例用以验证方法.时空数值源解析的结果与传统扰动方法的结果几乎重合,验证了时空数值源解析方法的正确性.另一方面,数值案例中存在34个独立的污染源,扰动法则需要35次模拟,而时空数值源解析方法的结果通过单次模拟就可得到,说明时空数值源解析方法具有明显的计算效率优势.而通过对结果的进一步分析可以发现,时空数值源解析方法可以提供更精确的源贡献的动态描述.