Numerical Simulation of Reaction Mechanism of Ethane Pyrolysis to Form Benzene and Styrene

Document Type: Research Article

Authors

1 Provincial Key Laboratory of Oil & Gas Chemical Technology, College of Chemistry & Chemical Engineering, Northeast petroleum University, Daqing

2 Provincial Key Laboratory of Oil & Gas Chemical Technology, College of Chemistry & Chemical Engineering, Northeast petroleum University, Daqing

3 China National Petroleum Corporation,Daqing Chemical Research Center, Daqing 163714, Heilongjiang, China

4 State Key Laboratory of Heavy Oil Processing, China University of Petroleum , Beijing 102249, China

Abstract

method that combines Materials Studio with Aspen Plus software is proposed in this paper to investigate the free radical reaction mechanism of ethane to form benzene and styrene by the way of the addition reaction of free radical and olefin or alkynes, cyclization reaction and dehydrogenation reaction. The results show that the thermal cracking of ethane has two paths for the formation of benzene and one path for the formation of styrene. The first path to form benzene is that C2H3• reacts with ethylene to form 1-C4H7•-4. 1-C4H7•-4 reacts with ethylene to form C6H11•. Benzene is produced by dehydrogenation of C6H11•. The second path to form benzene is that acetylene is produced by dehydrogenation of C2H3•. Acetylene reacts with C2H3• to form 1,3-C4H5•-4 or 1-C4H5•-4. C2H• from dehydrogenation of acetylene reacts with ethylene to form 1,3-C4H5•-4 or 1-C4H5•-4. 1,3-C4H5•-4 or 1-C4H5•-4( ) reacts with ethylene to form C6H9•. Benzene is produced by dehydrogenation of C6H9•.The path to form styrene is that 1,3-C4H5•-4 reacts with 1,3-butadiene to form C8H11•. After dehydrogenation reaction and chain transfer reaction,styrene is finally formed. In addition, it is found in the comparative analysis with industrial data that there are three cycles in the ethane thermal cracking reaction network. Comparing the obtained simulation data distribution with the data in the literature [12] and [13], it is in good agreement with the industrial production data in literature[12] and [13].

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