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利用Materials studio软件及Aspen plus软件对丙烷和正丁烷单独热裂解的机理及混合热裂解的相互作用机理进行了理论研究。结果表明,丙烷热裂解主要由2个链传递循环组成,分别生成等量的乙烯和甲烷、丙烯和氢气;丁烷热裂解主要由4个链传递循环组成,分别生成等量的乙烯和乙烷、丙烯和甲烷、1-丁烯和氢气、2-丁烯和氢气。丙烷-正丁烷混合热裂解时,不同的自由基之间存在2个相互作用:其一是丙烷链引发生成的CH3·不仅进行丙烷链传递循环1,还促进了正丁烷链传递循环4,因此,产物中乙烯大量减少,而丙烯大量增加;其二是丙烷热裂解的链传递循环2产生的H·与正丁烷发生夺氢反应,促进了正丁烷的2个由H·传递的链传递循环(循环5和循环6),故混合热裂解时氢气、1-丁烯和2-丁烯的收率增加。
The mechanism of single thermal cracking of propane and n-butane and the interaction mechanism of mixed thermal cracking were studied theoretically using Materials studio software and Aspen plus software. The results showed that the pyrolysis of propane mainly consisted of two chain transfer cycles, respectively generating equal amounts of ethylene and methane, propylene and hydrogen. Butane thermal cracking was mainly composed of four chain transfer cycles, generating equal amounts of ethylene and ethane , Propylene and methane, 1-butene and hydrogen, 2-butene and hydrogen. Propane - n-butane mixed pyrolysis, there are two different interactions between the free radicals: one is generated by the propane chain CH3 · Not only propane chain transfer cycle 1, but also promote the n-butane chain transfer cycle 4 , So the product of a large number of ethylene decreased, while a substantial increase in propylene; the second is propane pyrolysis of the chain transfer cycle 2 generated H · and n-butane hydrogen abstraction reaction to promote the n-butane 2 by H · transfer (Cycle 5 and cycle 6), the yield of hydrogen, 1-butene, and 2-butene increases with mixed pyrolysis.