High-temperature pyrolysis of isoprenoid hydrocarbon p-menthane using ReaxFF molecular dynamics simulation

•High-temperature pyrolysis process simulation of p-menthane performed by Reactive Molecular Dynamic simulations.•Initiatial Consumption of p-menthane was mainly through ring-opening reactions.•Generation and consumption channels analysis of main intermediates.•Detailed reaction scheme with detected products including new short-lived radical intermediates.•Calculation of apparent activation energy and pre-exponential factor based on simulation results.