Molecular Simulation And Reaction Mechanism Of Free Radical Reactions Mechanism Of N-hexane Thermal Cracking

Ethylene, the most important product of petrochemical industry, is the basic raw material for the production of organic products. With the rapid development of the petrochemical industry, the demand for ethylene is growing, Which led to the shortage of cracking raw material of ethylene, so the optimization of ethylene cracking raw material problem has drawn great attention of people. A lot of manual labour and resources will be taken to ptimize the cracking raw material by the method of experiment, and it can only summarize pyrolysis reaction from raw materials to products empirically, the reaction mechanism and the reaction path of the pyrolysis process can not be explained from the microscopic point of view by it.With the rapid development of computer technology and the urgent demand for the optimization of ethylene cracking raw material, using mathematical simulation mode to simulate the reaction has been an inevitable trend of optimizing production. Numerical simulation of the thermal cracking process technology has also been rapid developed, and in the numerical simulation techniques, the accuracy of hydrocarbon thermal cracking reaction kinetics model is one of the main factors that influencing the simulation result.In this paper, a new method of molecular simulation softwares, Materials Studio and Aspen Plus was used, and the thermal cracking mechanism of n-hexane and the main path was studied. The research results show that, the cracking reaction of n-hexane including nine chain transfer cycles, the chain transport cycle consists of methyl radicals, ethyl radicals and hydrogen radicals and methyl free radical, ethyl free radical have the advantage of short transfer distance, because the generation of hydrogen radicals depends on the decomposition of the generated large radicals,so the cycle starts late, generating a small amount of H2.According to the study of free radial mechanism of n-hexane thermal cracking and reaction path, theoretical study of the method is proposed in this paper can to accelerate the speed of the study of free radical mechanism.Under the conditions of saving manpower and financial resources to meet the demand for precision numerical simulation of the dynamic model.