Besides short reaction time

large variety and low concentrations of free radicals in alkane pyrolysis

interactions between different free radicals

which were produced by various raw materials

and between main streams and free radicals

which were produced near high temperature wall zone and stagnant residence time under high reaction depth

can spontaneously alter reaction paths and affect product distribution. Therefore

it is very difficult to study pyrolysis mechanism of hydrocarbons by experimental methods. Through integration of Materials Studio and Aspen Plus software

free radical mechanism of single hydrocarbon pyrolysis by molecular simulation techniques was studied. Research methodologies from initial free-radical mechanism of ethane pyrolysis

interaction mechanism of ethane and propane mixture pyrolysis

data accuracy of reaction kinetics

and steric hindrance in n-hexane pyrolysis were also evaluated. The results show that numerical simulation method can get a better understanding of some mechanistic details than experimental method and the combination of experimental and simulation methods can eliminate various hypotheses in current kinetic models and improve model accuracy

which will provide a high-precision mechanism model for industrial production forecast.