宽温度范围下烷烃与OH自由基脱氢反应的理论研究-动力工程专业毕业论文.docxVIP

宽温度范围下烷烃与0n自由基脱氢反应的理论研究Theoretical 宽温度范围下烷烃与0n自由基脱氢反应的理论研究 Theoretical Study of the Reactions of OH Radicals with Alkanes over a Wide Temperature Range Abstract Worldwide，about one third of the fossil energy is from petroleum,which mainly consists ofhydrocarbons，including alkanes，cycloalkanes，and aromatic hydrocarbons． Automobile is a main source of fossil energy consumption and pollution emissions，and precise control of the combustion process of gasoline and diesel engines can greatly improve the fuel combustion efficiency,reduce pollution emissions，and SO on． Understanding the detailed chemical kinetics of practical fuels is important for improving the fuel efficiency and reducing the pollution emissions of engines．It is still a challenge to develop detailed chemical kinetic models for practical fuels because modeling the chemical kinetics of each fuel component is computationally expensive。 One way of reducing the complexity is to group fuel compounds together into representative classes，and construct a compact“surrogate fuel’’model that represents the chemical and physical characteristics of the practical fuel．The surrogate model usually includes n-alkanes，branched and iso-alkanes，aromatics，polycyclic alkanes， olefms，naphthenes，and oxygenated hydrocarbons for gasoline and diesel fuel，among which the straight-chain n-alkane species are the most important components． At present，the research methods of the reaction rate constants can be divided into the experimental measuremems and theoretical prediction．It is usually difficult to conduct the quantitative experimental measuremems of the reaction rates because of the limitations ofthe experimental technology and operating conditions．With the rapid development of computing technology and theoretical chemistry,it becomes possible to predict reaction rate constant using theoretical methods． In this paper,all the reactions were studied extensively at the BHHLYP／6-3 lI G (d，P)level with the Gaussian 09 program package．Th