HCl气体在烧结矿表面的吸附机理及特性

基于密度泛函理论,对HCl气体在烧结矿表面的吸附机理进行模拟计算,并且通过实验研究了不同反应温度、烧结矿粒度和HCl气体流量条件下烧结矿表面吸附HCl气体的特性规律.结果表明：HCl在α-Fe2 O3(001)表面的最大吸附能为-175.91 kJ·mol-1,为化学吸附. Cl原子与基底表面的Fe原子发生反应结合成Cl-Fe键.吸附后Fe-O键长变短,Fe-O键能增加,结构更紧密. Cl原子与Fe原子结合成键后,削弱Cl原子与H原子的结合.温度对烧结矿吸附氯元素量的影响较大,随着温度升高,氯元素吸附量逐渐增多;随着烧结矿粒度增大,氯元素吸附量逐渐减少;随着HCl气体流量的增加,氯元素吸附量迅速增加.     

F2＋2HCl=2HF＋C12反应机理的密度泛函理论（DFT）研究

用密度泛函理论(DFT)B3LYP方法，在6-3l1G^**基组下，计算研究了反应F2 2HCl=2HF Cl2的机理。求得各可能反应途径的系列过渡态，并通过振动分析和内禀反应坐标(IRC)分析加以证实。比较反应能垒(理论计算活化能)发现，题称反应若以分子与分子作用机理进行，则需克服的最大能垒为l50．63kJ／mol；若以F2分子先裂解为F原子再反应的机理进行，则需越过能垒154．82kJ／mol。求得反应F HCl→HF Cl的线形和三角形两种过渡态，以三角形较稳定；求得反应HCl Cl→H Cl2的两种过渡态，以线形较稳定。     

一种改进的氯化氢发生装置

实验室条件下制取干燥的氯化氢,在一般的实验书和教科书上有如下几种方法:1.浓硫酸和氯化铵在基普发生器中反应生成氯化氢NH_4Cl H_2SO_4→NH_4HSO_4 HCl↑2.浓硫酸和浓盐酸作用制备氯化氢HCl(水) H_2SO_4→HCl↑3.氯化钠和浓硫酸反应制得氯化氢NaCl H_2SO_4→NaHSO_4 HCl↑4.此外也还有氯化钙与浓硫酸反应制备氯化氢的方法CaCl_2 H_2SO_4→CaSO_4 HCl↑上述方法一般供少量使用干燥氯化氢尚可,但作为试剂使用,要发生一定数量的干燥氯     

Zn S—Cu,Cl场致发光材料的制备及其发射光谱

本工作的目的是寻找制备ZnS型场致发光材料的条件。基于Cu在ZnS中的溶解度是被Cl或其他协同激活剂所控制,即Cl促进Cu进人ZnS晶格,过量的Cu和H_2S气的存在造成Cu_2S表面相的形成,Zalm首先利用H_2S—HCl气制备场致发光材料。继之Казанкин等认为H_2S—HCl气体对于可看作半导体的ZnS表面存在强烈的作用,也采用了H_2S—HCl气流制得了ZnS—Cu和ZnS—Cu,Al场致发光材料。此后不久,Wendel认为HCl与ZnS作用造成了锌空位,除了表面相外,替代式的铜和间隙铜的缔合也是造成场致发光的原因,他把H_2S—HCl气流用于两步灼烧的方法中,获得了性能相当好的场致发光材料。     

量热法测定氯化钴与2-氨基嘧啶配合物的生成焓

制备了2-氨基嘧啶(AP)与钴的配合物Co(AP)2Cl2,并对其组成进行了测定.采用具有恒温环境的溶解-反应量热计,分别测定了298.15K时[CoCl2?6H2O(s)+2AP(s)]和Co(AP)2Cl2(s)在100.00mL2mol?L-1HCl溶液中的溶解焓.通过设计热化学循环得到2-氨基嘧啶(AP)和氯化钴反应的反应焓?rHmΘ=48.81±0.61kJ.mol-1,进而计算出配合物Co(AP)2Cl2在298.15K时的标准摩尔生成焓为?fHmΘ[Co(AP)2Cl2,s,298.15K]=–443.41±3.46kJ.mol-1.     

C2V对称的分子势能函数

优化并计算了HCl2^ (X^1A′）系统的几何构型、离解能和谐性力常数,采用C2V对称结构作为参考坐标,并用多体项展式方法导出了其势能函数的分析表达式。在HCl^ Cl通道方向找到了一个HCl^ …Cl鞍点。     

BETA沸石酸性质的红外测定

分别利用0.1mol/L的NH_4Cl和HCl对BETA沸石分子筛进行了离子交换.结果表明,HCl导致了BETA沸石骨架脱铝,而NH_4Cl则对骨架铝无影响.红外光谱的OH振动频率显示出了两个谱峰在3740cm~(-1)和3610cm~(-1)处,分别归属于Si—OH和Si(OH)Al基团.吸附吡啶的红外光谱表明,不仅3610cm~(-1)而且部分的3740cm~(-1)谱带也显示了较强的酸性.     

F2+2HCl=2HF+Cl2反应机理的密度泛函理论（DFT）研究

用密度泛函理论(DFT)B3LYP 方法,在6-311G 基组下,计算研究了反应 F_2 2HCl=2HF Cl_2的机理。求得各可能反应途径的系列过渡态,并通过振动分析和内禀反应坐标(IRC)分析加以证实。比较反应能垒(理论计算活化能)发现,题称反应若以分子与分子作用机理进行,则需克服的最大能垒为150.63kJ/mol;若以 F2分子先裂解为 F 原子再反应的机理进行,则需越过能垒154.82 kJ/mol。求得反应 F HCl→HF Cl 的线形和三角形两种过渡态,以三角形较稳定;求得反应 HCl Cl→H Cl_2的两种过渡态,以线形较稳定。     

(CH3)2S2与Cl2在水中反应机理的探讨

研究了(CH3)2S2和Cl2在水中的反应机理,得到了总速率方程为d[HCl]/dt=k[Cl2][(CH3)2S2],在15 ℃和常压下测定了反应体系电导率κ随时间t的变化,得到反应开始瞬间和反应达到稳定态时的κ=f(t)的图形,均与此反应机理得到的结论相一致,用此反应机理能很好地解释反应中颜色变化、产热速率等现象和也可用来指导生产.     

微型气体发生器的制作与使用

利用一次性注射器和输液管制作微型气体发生器,将制气、集气、储气都用注射器来完成,能够制取H2、O2、Cl2、NH3、CO2、NO、NO2、SO2、H2S、HCl、C2H2等多种气体.     

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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