DPH-环糊精纳米管状聚集体的计算机模拟

1,6-二苯基－1,3,5-己三烯（1,6-diphenyl-1,3,5-hexatriene）（简称DPH）不能与α-环糊精，但可以分别与β-、γ-环糊精通过超分子自组装作用形成纳米管状结构的聚集体.该文采用分子力学和分子动力学模拟对这些聚集体在中性和碱性下条件的理论模型进行了预测，并分析了其主客体间的非键相互作用以及氢键的形成情况.计算结果表明，在碱性条件下，环糊精分子间氢键的消失导致了纳米管状结构的解离；而空腔过小是α-环糊精和DPH之间不能形成纳米管状结构的原因.     

基于熵值组合模型的矿业复垦土壤重金属高光谱反演

探讨组合模型在土壤重金属含量高光谱估算中的可行性,以四川古蔺工矿废弃地复垦土壤为研究对象,采集样品并测得重金属含量(Cd、Cr、Ni、As和Hg)和光谱信息;对土壤光谱进行预处理,探索响应波段;利用PLS、ANN和RF构建单一估测模型;利用熵值法进行较优模型组合。结果表明,4种光谱预处理技术对光谱与重金属含量之间的相关性均有不同程度的提升;单一预测模型MSC-RF模型效果最优,可最大程度对重金属含量进行预测;通过熵值法构建的组合预测模型较单一预测模型效果有所提升,验证集R~2最高达到0.91;表明组合模型能够较大限度利用多种单个模型的样本信息,减少单个模型中随机因素的影响,增强模型的稳定性,对矿业废弃地复垦土壤重金属含量的预测具有更好的发挥作用。     

THE AVERAGE ABUNDANCE FUNCTION WITH MUTATION OF THE MULTI-PLAYER SNOWDRIFT EVOLUTIONARY GAME MODEL

This article explores the characteristics of the average abundance function with mutation on the basis of the multi-player snowdrift evolutionary game model by analytical analysis and numerical simulation.The specific field of this research concerns the approximate expressions of the average abundance function with mutation on the basis of different levels of selection intensity and an analysis of the results of numerical simulation on the basis of the intuitive expression of the average abundance function.In addition,the biological background of this research lies in research on the effects of mutation,which is regarded as a biological concept and a disturbance to game behavior on the average abundance function.The mutation will make the evolutionary result get closer to the neutral drift state.It can be deduced that this affection is not only related to mutation,but also related to selection intensity and the gap between payoff and aspiration level.The main research findings contain four aspects.First,we have deduced the concrete expression of the expected payoff function.The asymptotic property and change trend of the expected payoff function has been basically obtained.In addition,the intuitive expression of the average abundance function with mutation has been obtained by taking the detailed balance condition as the point of penetration.It can be deduced that the effect of mutation is to make the average abundance function get close to 1/2.In addition,this affection is related to selection intensity and the gap.Secondly,the first-order Taylor expansion of the average abundance function has been deduced for when selection intensity is sufficiently small.The expression of the average abundance function with mutation can be simplified from a composite function to a linear function because of this Taylor expansion.This finding will play a significant role when analyzing the results of the numerical simulation.Thirdly,we have obtained the approximate expressions of the average abundance function corresponding to small and large selection intensity.The significance of the above approximate analysis lies in that we have grasped the basic characteristics of the effect of mutation.The effect is slight and can be neglected when mutation is very small.In addition,the effect begins to increase when mutation rises,and this effect will become more remarkable with the increase of selection intensity.Fourthly,we have explored the influences of parameters on the average abundance function with mutation through numerical simulation.In addition,the corresponding results have been explained on the basis of the expected payoff function.It can be deduced that the influences of parameters on the average abundance function with mutation will be slim when selection intensity is small.Moreover,the corresponding explanation is related to the first-order Taylor expansion.Furthermore,the influences will become notable when selection intensity is large.