1-丁烯热裂解反应机理的数值模拟

Numerical Simulation on Reaction Mechanism of 1-Butene Pyrolysis

采用Materials studio分子模拟软件和Aspen plus过程模拟软件研究了1-丁烯热裂解的反应机理。结果表明,1-丁烯热裂解的反应产物主要由4个链传递循环和2个链传递反应通过不断消耗原料而生成。其中,4个循环中有3个是由1-C4H7·-3循环反应组成,分别经过生成丁二烯和H·的反应,最后生成乙烯和乙烷、丙烯和甲烷、氢气,丁二烯收率是这3个循环的总和;另一个循环由1-C4H7·-4形成,产物为乙烯。2个链传递反应由1-丁烯链引发生成的CH3·和1-C3H5·-3两个自由基继续与1-丁烯进行链传递组成,分别生成等量的甲烷和丙烯。

A new study method combining the molecular simulation with the simulation calculation of one-dimensional technology mathematical model was presented through the integration of the Materials studio software and the Aspen plus software, by which free-radical mechanism of 1-butene thermal cracking was studied. The research results showed that four chain reaction cycles and two chain propagation reactions occurred in 1-butene thermal cracking, among which three chain reaction cycles started from l -C3H7·-3 and through the reactions to form butadiene and H· , finally ethylene and ethane, propylene and methane, and H2 , respectively, the other chain reaction cycle started from l -C4H7·-4. The butadiene yield was obtained from the former three recycles.The two chain propagation reactions included the chain propagation reaction of 1-butene to form CH3· and 1-C3 H5·-3, and the chain propagation reaction of CH3· and 1-C3H5·-3 with 1-bytene to form same amount of methane and propylene.