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汽油抗爆性能预测新方法探索
王宁
Subtype博士
Thesis Advisor许志宏
1997-12-01
Degree Grantor中国科学院研究生院
Abstract本文在汽油生产质量控制方面进行了一些基础研究。文中采用基团组成与拓扑指数相结合的方法研究了烃类辛烷值的构效关系。提出了以烃类过氧化物的生成和分解这一模型化反应描述烃类燃烧反应的方法,并以烃类燃烧反应中某一时刻生成的烃类过氧化物的浓度标度其抗爆性能,建立了描述烃类抗爆性能的氧化反应机理模型。应用该模型分别对烷烃化合物和实际汽油样品的抗爆性能进行了关联和预测研究,结果表明其计算值与文献值或试验值具有良好的一致性。因此,本文提出的方法用于建立汽油燃料抗爆性能的预测模型是合理可行的。本文还编制了网络化拓扑指数计算应用程序,并建立了基于WWW的燃料抗爆性能网络数据库系统。
Other AbstractThis thesis is focused on the quality control of gasoline production. A series of fundamental studies were explored. The group compositions and the reduced topological indices (the ratio of the topological index of a molecule and that of the normal alkane with the same carbon number) are combined to study the structure-performance relationship of hydrocarbons. From the calculation results of some kinds of hydrocarbons, it can be said that the group compositions and the reduced topological indices are correlated with the octane number of hydrocarbon well. This method considers both chemical compositions and molecular structures, that is why it can get better correlation than the methods proposed before. And, it is concluded from the ANN analysis that there is a nonlinear relationship between the antiknock properties of hydrocarbons and their chemical compositions and molecular structures. A new model of antiknock properties of hydrocarbons is built inferring from the combustion mechanism of hydrocarbons. Based on the chain reaction theory of combustion mechanism, it is assumed that the complex process of hydrocarbon combustion can be represented by the generation and the decomposition processes of alkyl-peroxide ROOH. The antiknock property of hydrocarbon is defined as the function of alkyl-peroxide composition at a certain moment during the combustion. By this method, a new model for octane number of hydrocarbon is inferred. The case study for octane number of alkane is carried out with the new model. A good agreement between the calculated and literature values shows that the above hypothesis is reasonable. Then, the model of oxidation mechanism is used to study the prediction of octane number of gasoline with the NIR spectroscopy. The calculated results agree with the experimental values perfectly. It shows that the method proposed in this thesis is valuable for developing the prediction model of octane number of gasoline which can be used widely. The calculation programs of some topological indices are programmed and realized the network calculation based on Internet and WWW server. Hydrocarbon and fuel Antiknock properties DataBase network system (HADB) is built. In the database, a lot of information about the octane number of hydrocarbons and gasoline are collected. This system is built on WWW server and applied the advanced communication technology. All data are shared with others through Internet.
Pages128
Language中文
Document Type学位论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/8338
Collection研究所(批量导入)
Recommended Citation
GB/T 7714
王宁. 汽油抗爆性能预测新方法探索[D]. 中国科学院研究生院,1997.
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