共价化合物的热力学性质与结构的关系——烯烃的气相标准生成焓

从稀烃的双键、结构因子等对它们的ΔfH_1~Ф影响,找出了它们之间的关系,拟合了一个经验公式:Δ_fH_1~Ф(g)=[52.5-20.9n(1+1/2)+sum( m_ib_i)]KJ·mol~(-1),n≠0。计算值与实验值吻合得很好。     

关于拟常曲率流形的平行中曲本子流形的一个积分不等式

本文的目的是证明如下的定理:设V~(n+p)是拟常曲率黎曼流形,即V的黎曼曲率张量可表为K_(ABCD)+a(g_(AC)g_(BD)-g_(AD)g_(BC))+b(g_(AC)V_BV_D+g_(BD)V_AV_C-g_(AD)V_(BC)-g_(BC)V_AV_D)(sum from n=(A,B)(g_(AB)V_AV_B=1),若M~n是V~(n+p)的具有平行平均曲率的紧,致无边子流形,则integral from n=M~n({(2-1/p)S~2-[na+(1/2)(b-|b|)(n+1)]S+n(n-1)b~2+nH(anH+S~(3/2)+2|b|S~(1/2))}*1≥0)式中S=const是M~n的第二基本形式的长度之平方,H=const是M~n的中曲率.当M~n是V~(n+p)的极小子流形时(H=0),得到白正国教授[1]中的相应不等式     

基团电负性研究(Ⅹ Ⅳ)——基团电负性与某些碳氢化合物的标准生成热

通过分析基团电负性与ΔΔ_fH~0(RG/CH_3G)之间的关系,提出了一个计算碳氢化合物标准生成热的简单方法: Δ_fH~0(RG)=Δ_fH~0(CH_3G)+(1.18n~(1/2)-0.98)X_G-21.31n+19.90式中,Δ_f(RG)和Δ_fH~0(CH_3G)为烃(RG和CH_3G)的标准生成热;X_0为基团G的电负性;G=Me,i-Pr,t-Bu,CH=CH_2,CH=CHMe(E,Z),C≡CH和Ph;n为直链烷基R中的碳原子个数,34个可比较值的平均偏差为1.05kJ/mol。     

离子液体[C_nmmim][NTf_2](n=2,4)的物理化学性质研究

制备了两种离子液体[Cnmmim][NTf2](n=2,4),并分别用核磁共振氢谱1H NMR和差示扫描量热仪(DSC)对其进行了表征.在(298.15~338.15±0.01)K温度范围内,测定了离子液体[Cnmmim][NTf2](n=2,4)的密度ρ,电导率σ,运动粘度ν.计算了离子液体[Cnmmim][NTf2](n=2,4)的动力粘度η,摩尔体积Vm和摩尔电导率Λ.根据Nernst-Einstein方程和Eyring液体粘度理论分别计算得到了离子扩散系数D和粘性流动活化Gibbs自由能ΔG≠.通过VFT方程和Arrhenius方程对离子液体的动力粘度和电导率值进行线性拟合,并讨论了电导率、动力粘度和温度的关系.通过计算[Cnmmim][NTf2](n=2,4)及其他15种离子液体的W(Walden)系数,发现不同离子液体有不同的W值,即W系数是离子液体的特征物理量.     

误差传布律的随机模拟实验研究

电子计算机模拟实验研究证明真误差函数式 W=Δ_1+Δ_2+…+Δ_n =[Δ]式中W量虽是随机量,但有随n的增加而统计增加的趋势。作者建议以W的绝对值的平均值。 |W|_M=E(|W|)=4/5δn~(1/2)作为W随n增加趋势的指标。同时实验证实了σ_W~2=[WW]/N和σ_W~2=σ~2·n两式的结果是一致的。     

异辛基乙二胺-TFA及TFS型质子化离子液体与水分子间氢键相互作用的研究

异辛基乙二胺-三氟乙酸型(简称[HEtHex] [TFA])及异辛基乙二胺-三氟甲磺酸(简称[HEtHex] [TFS])型质子化离子液体(Protic Ionic Liquid ,PILs)的极性部位因具有两个氨基,因此亲水性较强,易于与水混溶。水分对离子液体的粘度、电导率等物理化学性质具有较大的影响,量子化学计算方法能够从微观结构研究离子液体与水分子间的氢键相互作用。因此本研究采用DFT/M06-2X方法,在6-311G(d,ρ)基组条件下,对[HEtHex] [TFA]及[HEtHex] [TFS]型PILs与nH_2O间形成的氢键相互作用进行了研究。首先,设计了 [HEtHex] [TFA]及[HEtHex] [TFS]分别与nH_2O(n=1,2,6)相结合的几种构型,并对其构型进行优化,分别得到了较稳定构型A1-A8及S1-S8。计算了 PIL-nH_2O分子间的基组重叠误差(basis set superposition error BSSE)校正的相互作用能(ΔE_0 ~(BSSE))、分子振动频率(Δv)、二阶微扰能(E~(12)))及电子密度(ρ_c)同时,对其主要氢键部位进行约化密度梯度函数(reduced density gradient ,RDG)分析。计算结果显示,PILs与水分子间主要形成N-H…O、O-H…N及O-H…O型氢键。随着[HEtHex] [TFA]及[HEtHex] [TFS]所结合水分子数量的增加,PILs与水分子间氢键相互作用随之增强。PIL-nH_2O 最稳定构型的稳定性为 A8(n=6)A5(n=2)A4(n=1),S8(n=6)S7(n=2)S4(n=1)。并且[HEtHex] [TFS]-nH_2O间氢键作用强于[HEtHex] [TFA]-nH_2O间的氢键作用。     

恒星光谱线的跃迁系数和能源函数

本文包括以下内容:(1)研究了总能态、次能态间的跃迁系数与物态的关系以及它们之间的相互关系;(2)计算了氢原子n从1到6的总能态间的跃迁系数在非热动平衡态下可能出现的极值,并与热动平衡态之值进行了比较;(3)分析了氢原子总能态平衡方程中应用跃迁系数时存在的问题;(4)指出了总能态谱线能源函数的穆斯特里——谢维尔尼公式P_λ=2hc~2/λ~5 g_n′N_n/g_nN_n′以及非平衡态下总能态谱线能源函数的常用公式P_v=2hv~3/c~2-[(g_nN_n′/g_n′N_n)-1]~(-1)是利用了热动平衡条件下总能态的跃迁系数之间的关系而获得的,因此,这些公式一般不适用于非热动平衡的情况。     

高阶摄动波动方程解的L^p—L^p′估计

研究了高阶摄动波动方程 ttu+ (-Δ) mu+V(x)u =0 ,u(x ,0 ) =0 , tu(x ,0 ) =f(x) ,x ∈Rn,n >3m ,解的Lp -Lp′ 估计 在摄动和始值 f(x)为紧支且V(x)充分小的假定下 ,得到了该问题解的Lp-Lp′ 估计 :‖u(· ,t)‖p′ ≤Ct-d‖f‖p,t >0 ,其中m >1,d =n/m (1/p- 1/p′) - 1,1/p+ 1/p′=1,m /(2n) <1/p- 1/2 相似文献   

有效应力集中系数的理论研究

从理论上导出了塑性材料或低缺口敏感材料的有效应力集中系数K_f与理论应力集中系数K_t和硬化指数n之间的定量关系:K_f=K~(2/(2+n))计算了缺口疲劳极限△σ_RN和K_f,计算值和测量结果相符,误差一般小于10%。讨论了K_f和△σ_RN的物理意义,提出了疲劳强度应力集中系数K_a=K_t~2+2n/3+n和疲劳强度应变集中系数K_t=K~4/3+n,并得到了从△σ_RN向△K_th应力转变的应力集中系数K_t~*=(△σ_R/△σ_th)~3+n/2最后还导出了Frost规律σ_th~3·a=c中c与σ_R和裂尖半径ρ~*的关系。     

(Br_2BN_3)_n(n=1～4)簇合物结构和性质的理论预测(英文)

采用密度泛函理论B3LYP/6-311+G*方法计算研究了(Br2BN3)n(n=1～4)簇合物,获得了它们的结构和性质.环状多聚体(Br2BN3)n(n=2～4)的优化构型均包含B—N—B连接.讨论了几何参数随聚合度的变化关系.计算获得IR光谱并对其进行归属.通过比较几何参数和IR光谱的计算值与实验值,发现计算值均可信.同时分别探讨了热力学性质随温度和聚合度的变化趋势.由焓变可知,在298.2K下单体形成三聚体在热力学上是有利的,而形成最稳定二聚体和四聚体则是不利的.     

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.     

Characterization of Ordovician carbonate reservoirs, southeastern Saskatchewan, Canada

The discovery of the prolific Ordovician Red River reservoirs in 1995 in southeastern Saskatchewan was the catalyst for extensive exploration activity which resulted in the discovery of more than 15 new Red River pools. The best yields of Red River production to date have been from dolomite reservoirs. Understanding the processes of dolomitization is, therefore, crucial for the prediction of the connectivity, spatial distribution and heterogeneity of dolomite reservoirs.The Red River reservoirs in the Midale area consist of 3～4 thin dolomitized zones, with a total thickness of about 20 m, which occur at the top of the Yeoman Formation. Two types of replacement dolomite were recognized in the Red River reservoir: dolomitized burrow infills and dolomitized host matrix. The spatial distribution of dolomite suggests that burrowing organisms played an important role in facilitating the fluid flow in the backfilled sediments. This resulted in penecontemporaneous dolomitization of burrow infills by normal seawater. The dolomite in the host matrix is interpreted as having occurred at shallow burial by evaporitic seawater during precipitation of Lake Almar anhydrite that immediately overlies the Yeoman Formation. However, the low δ18O values of dolomited burrow infills (-5.9‰～ -7.8‰, PDB) and matrix dolomites (-6.6‰～ -8.1‰, avg. -7.4‰ PDB) compared to the estimated values for the late Ordovician marine dolomite could be attributed to modification and alteration of dolomite at higher temperatures during deeper burial, which could also be responsible for its 87Sr/86Sr ratios (0.7084～0.7088) that are higher than suggested for the late Ordovician seawaters (0.7078～0.7080). The trace amounts of saddle dolomite cement in the Red River carbonates are probably related to "cannibalization" of earlier replacement dolomite during the chemical compaction.     

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.     

A computer generator for randomly layered structures

AcomputergeneratorforrandomlylayeredstructuresYUJia shun1,2,HEZhen hua2(1.TheInstituteofGeologicalandNuclearSciences,NewZealand;2.StateKeyLaboratoryofOilandGasReservoirGeologyandExploitation,ChengduUniversityofTechnology,China)Abstract:Analgorithmisintrod…     

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.     

海南岛地体及其毗邻陆缘晚中生代—新生代古地磁研究和构造演化

本文叙述了对海南岛及其毗邻大陆边缘白垩纪到第四纪地层岩石进行古地磁研究的全部工作过程。通过分析岩石中剩余磁矢量的磁偏角及磁倾角的变化,提出海南岛白垩纪以来经历的构造演化模式如下:早期伴随顺时针旋转而向南迁移,后期伴随逆时针转动并向北运移。联系该地区及邻区的地质、地球物理资料,对海南岛上述的构造地体运动提出以下认识:北部湾内早期有一拉张作用,主要是该作用使湾内地壳显著伸长减薄,形成北部湾盆地。从而导致了海南岛的早期构造运动,而海南岛后期的构造运动则主要是受南海海底扩张的影响。海南地体运动规律的阐明对于了解北部湾油气盆地的形成演化有重要的理论和实际意义。     

An Index mechanism for multi-scale view in spatial databases

There are numerous geometric objects stored in the spatial databases. An importance function in a spatial database is that users can browse the geometric objects as a map efficiently. Thus the spatial database should display the geometric objects users concern about swiftly onto the display window. This process includes two operations:retrieve data from database and then draw them onto screen. Accordingly, to improve the efficiency, we should try to reduce time of both retrieving object and displaying them. The former can be achieved with the aid of spatial index such as R-tree, the latter require to simplify the objects. Simplification means that objects are shown with sufficient but not with unnecessary detail which depend on the scale of browse. So the major problem is how to retrieve data at different detail level efficiently. This paper introduces the implementation of a multi-scale index in the spatial database SISP (Spatial Information Shared Platform) which is generalized from R-tree. The difference between the generalization and the R-tree lies on two facets: One is that every node and geometric object in the generalization is assigned with a importance value which denote the importance of them, and every vertex in the objects are assigned with a importance value,too. The importance value can be use to decide which data should be retrieve from disk in a query. The other difference is that geometric objects in the generalization are divided into one or more sub-blocks, and vertexes are total ordered by their importance value. With the help of the generalized R-tree, one can easily retrieve data at different detail levels.Some experiments are performed on real-life data to evaluate the performance of solutions that separately use normal spatial index and multi-scale spatial index. The results show that the solution using multi-scale index in SISP is satisfying.     

《Chinese Science Bulletin》SUBJECT INDEX TO VOLUME 59(2014)

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Achieving Unusual States of Matter Under High Pressure

The elongation method,originally proposed by Imamura was further developed for many years in our group.As a method towards O(N)with high efficiency and high accuracy for any dimensional systems.This treatment designed for one-dimensional(ID)polymers is now available for three-dimensional(3D)systems,but geometry optimization is now possible only for 1D-systems.As an approach toward post-Hartree-Fock,it was also extended to