S、H2S及CS2在氧气中燃烧反应机理

利用公式△H=-0.1196n/λ计算了S、H2S及CS2在氧气中燃烧反应的火焰温度,并推测了三种物质燃烧反应的机理.S在氧气中燃烧反应的火焰温度计算值为2086 K,与测定值2093K接近,误差为-0.30％.H2S在氧气中燃烧反应的火焰温度计算值为2238K,测定温度2383K,误差为-6.1％.CS2在氧气中燃烧反应的火焰温度计算值为2502K,测定温度2468K,误差为0.14％.根据燃烧反应的火焰温度,推测S、H2S及CS2在氧气中燃烧反应机理.S燃烧反应机理为：（1）O2＋ hv→2O·,（2）S ＋O·→SO＋hv,（3）2SO＋O2→2SO2,（4）SO2＋O·→SO3 ＋hv.H2S燃烧反应机理为：（1）O2＋ hv→2O·,（2） H2S→H2 ＋S,（3）H2 ＋O·→H2O＋hv,（4）S＋O·→SO＋hv,（5） 2SO＋ O2→2SO2,（6）SO2 ＋O·→SO3＋ hv.CS2燃烧反应机理为：（1）O2＋hv→2O·,（2） CS2→C ＋2S,（3）C＋O·→CO＋ hv,（4）CO＋O·→CO＋hv,（5）S＋O·→SO＋ hv,（6）2SO＋ O2→2SO2,（7）SO2＋O·→SO3＋ hv.     

煤气燃烧反应的火焰温度

计算了水煤气和焦炉气燃烧反应的火焰温度,进一步明确氢气和烃燃烧反应的机理.氢燃烧反应的机理为:(1)O2 hv→2O·,(2)H2 O·→H2O hv;烃燃烧反应的机理为:(1)O2 hv→2O·,(2)CpH2q→pC qH2,(3)H2 O·→H2O hv,(4)C O·→CO hv,(5)2CO O2→2CO2.     

H2在N2O内燃烧反应机理探讨

本文利用公式ΔH=-0.1196n λ计算了H2在N2O内燃烧反应的火焰温度,计算值为3197K,与实际温度2923K较为接近.根据火焰温度,提出了H2在N2O内燃烧反应的机理,该机理为:(1)2N2O→N2 2NO;(2)NO hv→N· O;(3)N· NO→N2 O·;(4)H2 O·→H2O hv.     

乙炔在NO中燃烧反应机理探讨

利用公式ΔH=-0.1196n λ计算了乙炔在NO中燃烧反应的火焰温度,计算值为3587K,与实际温度3368K非常接近.根据火焰温度,提出了乙炔在NO中燃烧反应的机理.该机理为:(1)NO+hν→N·+O·,(2)N·+NO→N2+O·,(3)C2H2→2C+H2,(4)H2+O·→H2O+hν,(5)C+O·→CO+hν,(6)CO+O·→CO2+hν.     

H2在F2内燃烧反应机理探讨

利用公式△H=-0.119 6n/λ计算了H_2在F_2内燃烧反应的理论火焰温度.当反应物温度为400 K时,其理论火焰温度为4 354 K,与实际温度3 962 K较为接近,根据火焰温度,提出了H_2在F_2内燃烧反应的机理,该机理为:(1)F_2+hv→2F·,(2)H_2+2F·→2HF+2hv,     

醇燃烧反应机理探讨

利用公式ΔH =- 0 .1196n/λ计算了甲醇和乙醇燃烧反应的理论火焰温度 ,提出了醇燃烧反应的机理 .该机理为 :(1)O2 +ν→ 2O· ;(2 )CmH2m + 1OH→CmH2m +H2 O ;(3)CmH2m →mC +mH2 ;(4 )H2 +O·→H2 O +hν ;(5 )C +O·→CO +hν;(6 ) 2CO +O2 → 2CO2 .     

二甲醚掺氢低压层流预混火焰

利用同步辐射真空紫外光电离结合分子束取样质谱技术,研究了当量比为1.5,燃料掺氢体积分数为0%、40%和80%的二甲醚/氢气/氧气/氩气低压层流预混火焰。测量了火焰温度曲线和火焰物种的摩尔分数分布曲线,分析了掺氢对火焰温度、燃烧主要产物CO和CO2以及主要燃烧中间物CH2O、CH3、C2H2和C2H4的影响。研究结果表明:在低压预混二甲醚/氢气/氧气/氩气火焰中,随着掺氢比的增大,火焰温度逐渐降低,火焰中CO、CO2、CH2O、CH3、C2H2和C2H4的摩尔分数逐渐减小;在后火焰区,CO与CO2的摩尔分数比随着掺氢比的增大而减小,说明掺氢有利于CO氧化成CO2,促进二甲醚完全燃烧。     

甲烷燃烧反应的火焰温度

根据公式ΔH=W′=-0.1196n/λ计算了甲烷燃烧反应的火焰温度,计算温度为3134K,与实际温度3120K非常接近.这进一步明确了烃燃烧反应机理,该机理为:(1)O2+hν2O·;(2)CpH2qpC+qH2;(3)H2+O·H2O+hν;(4)C+O·CO+hν;(5)2CO+O22CO2.     

亚乙烯基自由基与氧分子反应机理的计算

应用量子化学密度泛函理论（DFT）对亚乙烯基自由基（.C2H2）和3O2的反应历程进行计算,在B3LYP/6-311＋＋G（d,p）基组水平下优化了过渡态,中间体和产物的几何构型,并对其振动频率和零点振动能（EZPV）进行计算.结果表明,该反应是一个复杂反应,反应物3O2进攻.C2H2的边端C形成了加合产物H2CCOO（INT1）,由H2CCOO经过不同的反应通道得到了不同的产物P1（CH2＋CO2）,P2（CH2CO＋O）,P3（CH2O＋CO）,P4（HCO＋HCO）,P5（H＋CO＋HCO）,与实验所得的反应产物一致.H2CCOO（INT1）通过异构化生成的H2CC（O）O（INT2）,以及进一步生成的H2C（O）CO（INT4）是反应能够进行并生成P3,P4,P5的关键.P1为主要产物,而生成产物P3,P4,P5的多条通道中也存在主要反应通道.     

钾盐在烟草燃烧过程中的作用

采用等体积浸渍法分别在烟草中加入硝酸钾KNO3、柠檬酸钾K3C6H5O7、草酸钾K2C2O4及酒石酸钾K2C4H4O6，并用差热分析（differential thermal analysis,DTA)、程序升温反应在线质谱分析（temperature-programmed reaction mass spectrometry on-line analysis,TPR-MS)方法对烟草进行了表征，用气相色谱法考察了主流烟气中CO含量的变化。结果表明，加入钾盐后，CO含量都有不同程度的降低。在钾盐含量为0．2475mmol/g的上述四种烟草样品上，烟气中CO含量按空白烟草T＞KNO3／T＞K2C2O4／T＞K3C6H5O7／T＞K2C4H4O6／T顺序排列。DTA给出的低温峰减弱、高温峰增强的结果表明，K^ 的加入改变了烟草燃烧过程中物质的转化历程，从而降低了卷烟的燃烧温度。通过对TPR－MS和DTA结果的联合分析，得出由于钾与烟草中的有机组分作用，含不同钾盐的烟草燃烧时产生了类似的含钾中间物质。证实了K^ 对烟草燃烧的作用机理，说明了钾盐降低烟草燃烧温度的原因。最后，还分析了主流烟气中CO含量的变化与DTA结果间的联系。     

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.     

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     

An affordable accurate evaluation of the binding conformations predicted by molecular docking studies in bio-system

Franck-Condon factors bridge the gap between theoretical modeling and experimental observations for molecular electronic spectroscopy and electron transfer.Under the displaced harmonic oscillator approximation,multidimensional Franck-Condon factors are decomposed into a product of many one-dimensional(1D)Franck-Condon(FC)factors,and each 1D-FC factor is associated with one Huang-Rhys factor that determines the leading contribution of     

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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