摘要
采用分子模拟方法提出了一种建立烃类蒸汽热裂解反应动力学模型的新方法;以丙烷为例介绍了分子模拟计算的过程,并将模拟计算结果与已有的热裂解规律和实验数据进行了对比,同时对其动力学规律进行了分析。结果表明,采用分子模拟方法与实验研究以及已有的动力学研究成果相结合的方法研究烃类热裂解反应是可行的,该方法可以在节省人力、物力、财力的前提下,加快对裂解反应机理的研究进度,以适应目前裂解原料频繁变动引起的工业生产优化困难的特点。
A new technique, combined with the molecular simulation method, was established for a kinetic model of steam hydrocarbon pyrolysis. By taking propane for a target, the molecular calculation was introduced by comparing the simulation results with the experimental pyrolysis data, and analyzing on the reaction kinetics. The results showed that the method of steam hydrocarbon pyrolysis reaction was consistent with one combined the molecular simulation and the experimental kinetic. This method could accelerate the molecular dynamic calculation with less manpower, material and financial resources, adapting to the feature of industrial optimization being difficult caused by the materials frequent change.
出处
《石油学报（石油加工）》
EI
CAS
CSCD
北大核心
2012年第6期986-990,共5页
Acta Petrolei Sinica(Petroleum Processing Section)
关键词
丙烷
裂解
反应机理
分子模拟
动力学模型
propane
pyrolysis
reaction mechanism molecular simulation
kinetic model
