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化工学报  2012 

异丁烷热裂解反应机理的分子模拟

DOI: 10.3969/j.issn.0438-1157.2012.10.019, PP. 3138-3142

Keywords: 异丁烷,热裂解,反应机理,分子模拟

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Abstract:

用分子模拟方法对异丁烷的热裂解反应机理进行了研究,建立了可能的反应路径,为了确定每个反应发生的可能性和难易程度,对各个基元反应做了热力学和动力学的计算。结果表明,其热裂解反应的速率控制步骤为异丁烷分子中C—C键断裂生成CH3自由基和em-C3H7自由基的反应,动力学上最支持生成丙烯的反应路径,目的产物中丙烯与异丁烯的比例为1.40:1,与实验值较接近。

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