mB 对气相色谱保留指数的QSPR研究

在邻接矩阵的基础上,建立一种新的连接性指数 mB mB =∑( δi*δj*δk …)0.5,其中 0 B =∑( δi) 0.5,1 B =∑( δi*δj )0.5,并计算出114个分子的 0B、1B值.发现mB 与这些化合物的气相色谱保留指数 RI 有很好的相关性.烷烃的线性回归方程为 RI=25.607 3+83.856 10B-9.278 41B,相关系数R=0.996 3;醇的线性回归方程为RI=27.013 8+130.022 90B-41.048 61B,相关系数R=0.997 6;取代苯的线性回归方程为RI=-5.088 9+22.457 50B-24.098 61B,相关系数R =0.992 8;分子连接性指数能较好地反映化合物的结构特征.     

键参数拓扑指数与金属卤化物的标准生成焓△fH的相关性研究

提出了一种新的键参数拓扑指数mVq,mVq={Σninjnk…[(Zi/Ri)(Zj/Rj)(Zk/Rk)…]0.5},0V=Σni(Zi/Ri)0.5这零阶指数,1V=Σninj(Zi/Ri)0.5(Zj/Rj)0.5为1阶指数.将0V,1V,ΔX(电负性差)与59种卤化物的标准生成焓△fHo进行关联,取得了较为满意的结果,相关系R=0.986525.mVq是较为理想的拓扑指数,可用来估算金属卤化物的热力学量.     

多时滞一阶非线性微分方程组的振动性及其应用

讨论多时滞一阶非线性微分方程组dxi(t)/dt mΣj=1aij(t)fij(xj(t-τj(t)))=0,i=1,2,…,m. 的所有解振动的充分条件.同时我们也得到了多时滞LOGISTIC方程组dNi(t)/dt=Ni(t)[ai-mΣj=1bijNj(t-τj)],i=1,2,…,m.的所有正解关于它的平衡点振动的充分条件.     

线性模型下分布函数的估计

利用辅助信息,针对线性模型yi=βxi xi^yεi,εi i.i.d,Fεi=0,给出了总体分布函数的估计量：F（t)=1/N[∑j∈iΔ(t-yi) ∑j∈,1/n∑j∈Δ（t-β^*xi-xi^yuj)],uj=(yj-β^*xj)/xjy^*,j∈s,改进了Chambers-Dunstan的结果。     

原子特征参数δi′和连接性指数mL及其应用

原子特征参数 (δ′i)被定义为 :δ′i =Zi·Xpi2 · (ni- 1) - 1.由δ′i 建构无机分子的连接性指数 ( mL) ,其中 :0 L =Σ(δi′) 0 .5,1L =Σ(δi′·δj′) 0 .5.( 0 L) 2 与 33种过渡元素卤化物的ΔfH 的 R 为 0 .9692 ,( 1L) 0 .5与 2 0种碱金属卤化物的ln( 1/ U)的R 为 0 .994 8,均优于文献方法     

原子特征参数δ_i~′和连接性指数~mL及其应用

原子特征参数 (δ′i)被定义为 :δ′i =Zi·Xpi2 · (ni- 1) - 1.由δ′i 建构无机分子的连接性指数 ( mL) ,其中 :0 L =Σ(δi′) 0 .5,1L =Σ(δi′·δj′) 0 .5.( 0 L) 2 与 33种过渡元素卤化物的ΔfH 的 R 为 0 .9692 ,( 1L) 0 .5与 2 0种碱金属卤化物的ln( 1/ U)的R 为 0 .994 8,均优于文献方法     

Engel群上Yang不等式的推广

本文研究了Engel群上sub-Laplace算子的Dirichlet问题{-ΔEu=λu在Ω内u=0在Ω上,其中ΔE=X_1~2+X_2~2为Engel群上的sub-Laplace算子,X1,X2为Engel群上的左不变向量场.利用Chebyshev不等式及算子特征值、特征函数的性质得到了此问题特征值的不等式kΣi = 1(λk+1-λi)α≤2~(1/2)(kΣi=1(λk+1-λi)βkΣi=1(λk+1-λi)2α-β-1λi)1/2其中,α∈R,β≥0且α2≤2β.当α=β=2时即为Yang不等式,所以上述不等式是Yang不等式的一个推广.     

多元正态总体中球性检验的单调性问题

设Xj1,Xj2,…,XjNj(j=1,2,…,q)为从q个p维实正态总体Npθj,12Σj抽取的一个随机子样,原假设为H:Σ1=Σ2=…=Σq=σ2Ip(其中σ2>0未知,Ip为P阶单位矩阵).文章证明了修改似然比检验的势函数仅与Σj(j=1,2,…,q)的特征根有关,并给出了其势函数的单调性结论.     

准经典轨迹法研究Ni(3F4)+H2(X1Σ+g)反应

基于多体展式方法所导出的NiH2(3Δg)解析势能函数,用准经典的Monte-Carlo轨迹法对Ni(3F4)+H2(X1Σ+g,v=j=0)的分子反应动力学过程进行了计算.结果表明此反应的主产物为交换反应Ni(3F4)+H2(X1Σ+g,v=j=0)→NiH(X2Σ+,v′,j′)+H(2Sg)的NiH(X2Σ+,v′,j′),没有发现NiH2(3Δg)络合物,从反应截面σr与相对平动能Et的关系发现该反应为有阈能反应,阈能值为33.87 kJ/mol.同时,由于Ni的质量比氢的大,发生的是直接碰撞,产物散射角分布是向前的.     

方差分量的极小极大不变二次无偏估计

对y～N(Xβ,pΣi=1θiVi),pΣi=1Vi＞0,0≤αi≤θi≤bi,bi＞0,i=1,…,p,给出了方差分量线性函数的极小极大不变二次无偏估计.     

Markedness and its Interpretation in Language Use

Language markedness is a common phenomenon in languages, and is reflected from hearing, vision and sense, i.e. the variation in the three aspects such as phonology, morphology and semantics. This paper focuses on the interpretation of markedness in language use following the three perspectives, i.e. pragmatic interpretation, psychological interpretation and cognitive interpretation, with an aim to define the function of markedness.     

Features of Women's language

Language is a means of verbal communication. People use language to communicate with each other. In the society, no two speakers are exactly alike in the way of speaking. Some differences are due to age, gender, statue and personality. Above all, gender is one of the obvious reasons. The writer of this paper tries to describe the features of women＇s language from these perspectives： pronunciation, intonation, diction, subjects, grammar and discourse. From the discussion of the features of women＇s language, more attention should be paid to language use in social context. What＇s more, the linguistic phenomena in a speaking community can be understood more thoroughly.     

低渗透非均质砂岩油藏启动压力梯度研究

理论推导与室内实验相结合,建立了低渗透非均质砂岩油藏启动压力梯度确定方法。首先借助油藏流场与电场相似的原理,推导了非均质砂岩油藏启动压力梯度计算公式。其次基于稳定流实验方法,建立了非均质砂岩油藏启动压力梯度测试方法。结果表明:低渗透非均质砂岩油藏的启动压力梯度确定遵循两个等效原则。平面非均质油藏的启动压力梯度等于各级渗透率段的启动压力梯度关于长度的加权平均;纵向非均质油藏的启动压力梯度等于各渗透率层的启动压力梯度关于渗透率与渗流面积乘积的加权平均。研究成果可用于有效指导低渗透非均质砂岩油藏的合理井距确定,促进该类油藏的高效开发。     

On Tragic Consciousness In The Works By Ernest Hemingway

As an American modern novelist who were famous in the literary world, Hemingway was not a person who always followed the trend but a sharp observer. At the same time, he was a tragedy maestro, he paid great attention on existence, fate and end-result. The dramatis personae's tragedy of his works was an extreme limit by all means tragedy on the meaning of fearless challenge that failed. The beauty of tragedy was not produced on the destruction of life, but now this kind of value was in the impact activity. They performed for the reader about the tragedy on challenging for the limit and the death.     

Achieving Unusual States of Matter Under High Pressure

正The periodicity of the elements and the non-reactivity of the inner-shell electrons are two related principles of chemistry,rooted in the atomic shell structure.Within compounds,Group I elements,for example,invariably assume the+1 oxidation state,and their chemical properties differ completely from those of the p-block elements.These general rules govern our understanding of chemical structures and reactions.Using first principles calcula-     

Exchange-Correlation and Electronic Excitation Energies from Pairing Matrix Fluctuations

We have developed an adiabatic connection to formulate the ground-state exchange-correlation energy in terms of pairing matrix linear fluctuations.This formulation of the exchange-correlation energy opens a new channel for density functional approximations based on the many-body perturbation theory.We illustrate the potential of such approaches with an approximation based on the particle-particle Random Phase Approximation(pp-RPA).This re-     

Density Functional Theory for the Response of Periodic Systems to Electric Fields Based on the Vector Potential Approach

正The electronic and nuclear(structural/vibrational)response of 1D-3D nanoscale systems to electric fields gives rise to a host of optical,mechanical,spectral,etc.properties that are of high theoretical and applied interest.Due to the computational difficulty of treating such large systems it is convenient to model them as infinite and periodic(at least,in first approximation).The fundamental theoretical/computational problem in doing so is that     

On the Thermodynamic Limit for Responses to Static Electromagnetic Fields

For molecular systems,the quantum-mechanical treatment of their responses to static electromagnetic fields usually employs a scalar-potential treatment of the electric field and a vector-potential treatment of the magnetic field.Although the potential for each field separately is associated with the choice of an(unphysical)origin,the precise choice of the origin for the electrostatic field has little consequences for the results.This is different for the     

Call for Papers

<正>"The Journal of Shanghai Normal University:Mathematics"is published by Shanghai Normal University as regular issues of The Journal of Shanghai Normal University each year from 2014 in English.The editors-in-chief of the issues are professors Yuhao Cong and Maoan Han.The Journal of Shanghai Normal University was started in 1958 with     

Journal of Donghua University ( English Edition) Contents of Volume 31

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