饱和一元醇物理化学性质的定量探讨

拓扑指数ｘｚ、路径数ｐ１和ｓ１、ｓ２是表征饱和一元醇分子大小、支化度、形状和羟基位置等结构特征的重要参量．本文提出计算饱和一元醇物理化学性质Ｐ的定量公式为：Ｐ＝ａ０＋ａ１ｐ１＋ａ２ｘ２／３ｚ＋ａ３ｓ１＋ａ４ｓ２式中ａ０、ａ１、ａ２、ａ３和ａ４为系数,对于某一物理化学性质为一定值．本文预测了含１０个碳原子以内的饱和一元醇的原子化热ΔＨａ、气相生成热ΔＨｇｔ、摩尔折射Ｒｍ、蒸发热ΔＨｖ、摩尔磁化率ＸＭ、液体密度Ｄ２０４、沸点Ｂ．Ｐ．、保留体积ｌｏｇＶｇ和分配系数ｌｏｇＰ等９项物理化学性质．     

拓扑指数Gm与饱和一元醇物理化学性质的相关性研究

提出一种新的拓扑指数Gm，建立计算饱和一元醇物理化学性质的定量公式，预测了含10个碳原子以内的饱和一元醇的原子化热△Ha，气相生成热△Hgi，摩尔折射Rm，蒸发热△Hv，摩尔磁化率Xm，沸点B．P．（℃）和分配系数logP等7项物理化学性质．     

正饱和一元醇磁化率的测定及亚甲基磁化率的计算

采用古埃磁天平法测量了碳原子数从C1到C5的饱和一元醇的磁化率,并利用逐差法计算出亚甲基的磁化率,通过亚甲基的磁化率(x=-0.0667×10-5cm3.g-1)推算出正辛醇的磁化率,与正辛醇的实验结果比对,结果令人满意。此实验不仅可为正饱和一元醇磁化率的推算提供实验依据,而且学生也熟悉了液体磁化率的测定方法,加深了对磁化率的理解。     

烷、烯、炔烃和較重要类型的脂肪族化合物的結构异构体数目及計算方法

烷、烯、炔烃和较重要类型的脂肪族化合物的结构异构体数目及计算方法,是有机化学教学中经常遇到的一个问题,而一般的参考书又未作说明。本文拟就此问题作初步介绍。一、饱和一元醇的结构异构体数目及计算方法饱和一元醇所含碳原子数与结构异构体数目之间没有一个简单的数学关系,问题的解决仅借助于醇可以分为简单的类型,每种简单类型的异构体数目可由计算求得。饱和一元醇可以分为我们在有机化学中所熟知的伯、仲、叔三类,每类异构体的数目是通过它们的结构式形成的方法来计算的。     

三种非质子酸催化剂的催化性能考察

用实验考察了氧化亚锡、钛酸四丁酯和六水合三氯化铁等3种非质子酸催化剂在石油酸酯化反应中的催化性能.结果表明,在180～230℃下,石油酸与一元醇的摩尔比为0.5,氧化亚锡或钛酸四丁酯用量占石油酸用量的1%～2%,反应3～4h后都可使石油酸的酯化率达99%.在石油酸与二元醇的摩尔比为2.2时,氧化亚锡用量占石油酸用量的2%,反应4h可使二元醇羟基的酯化率达99%.氧化亚锡可重复使用,且酯液的后处理工艺简单.在120～140℃下,石油酸与一元醇的摩尔比为0.33～0.40,六水合三氯化铁的用量占石油酸用量的21%,反应4h可使石油酸的酯化率达到98%.     

脂肪族饱和一元醇沸点的QSPR研究

用碳原子取代醇中的氧,构造出极性很小、结构和原化合物相似的分子.根据分子中碳原子I的核磁共振峰数,提出碳原子的特征值ti =1+∑hij ,并在邻接矩阵的基础上,建立该化合物的连接性指数mT,mT =∑(ti·tj·tk·…)0.5,其中0T =∑(ti)0.5 .考虑到-OH对醇沸点的影响,对0T进行修正,提出改进的连接性指数T =0T +(δi-1)-0.5.T、距离参数L与119种脂肪族饱和一元醇的沸点具有良好的相关性,相关系数为0.995 2.该数学模型为预测脂肪族饱和一元醇的沸点提供了有效的方法.     

分子连接性指数用于饱和链烃类化合物相关性的研究

对饱和链烃化合物的碳原子总数、氢原子总数、分子结构的路径数P2和分子连接性指数1X与标准摩尔生成焓进行了研究,结果表明:分子连接性指数1X与标准摩尔生成焓具有显著的相关性,相关系数R为0.9989;分子连接性指数1X与其他热力学性质也具有显著的相关性,从而可以较为准确地估算和预测饱和链烃类化合物的热力学性质.     

离子液体对甲基橙的萃取热力学研究

离子液体作为一种新型绿色溶剂已引起了国内外学者的高度关注[1].研究离子液体对有机物的萃取分离具有重要的应用价值[2].本文以[C4mim][PF6]离子液体作为萃取剂,研究了阴离子型染料甲基橙的萃取热力学性质.等温条件下,溶质在水相和离子液体相间的转移自由能可用下式表示:ΔGT(W→IL)=-RTlnKi=-RT[lnKc ln(V1/V2)]=ΔHT-TΔST(1)ΔGT是摩尔分数标度的转移自由能,Ki是摩尔分数标度的平衡常数,Kc是摩尔浓度标度的平衡常数,V1和V2分别是离子液体和水的摩尔体积,ΔHT和ΔST分别是转移焓和转移熵.如果假设在较小的温度范围内恒定不…     

过饱和胆汁结晶过程的物理化学

描绘了胆固醇型结石形成过程中胆固醇结晶的生化图景.着重从相变动力学的角度对过饱和胆汁结晶过程进行了分析,提出了可能的结晶机制.通过简化的模型,给出了结晶推动力,并绘制了可能的G～X图.ΔGs,ΔGn,ΔGnuc的提出可能促进促、抗成核因子的相关研究.     

苄基十四烷基二甲基氯化铵——脂肪醇混合胶束研究

本文在313. 2K、318. 2K、323. 2K、328. 2K 下测定含0. 1mol·dm~(-3) 正丙、丁、戊醇及不合醇的苄基十四烷基二甲基氯化铵(BMDAC)水溶液的电导率,研究脂肪醇碳链长度、温度、浓度对临界胶束浓度 CMC、胶束中 BMDAC 解离度α、胶束中醇含量 Xa、胶束标准摩尔生成热力学函数Δ_fG_m~(?)、Δ_fH_m~(?)、Δ_fS_m~(?)以及电导活化能ΔE 的影响规律。     

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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