ReaxFF Molecular Dynamics Simulation of the Cracking of Components of Vacuum Gasoil in the Presence of a Nickel Nanocluster

ReaxFF molecular dynamics simulation of the cracking of the paraffin, naphthene, and aromatic components of vacuum gasoil with and without a Ni-468 nanoparticle is performed. It is found that the observed routes of destruction of hydrocarbons under thermal action do not contradict the real mechanisms of thermal cracking; the enthalpies of the thermal destruction reactions of the model components obtained in ReaxFF with the CHO and NiCH force fields correlate with those determined via quantum chemistry in the ub3lyp/6-31g(d,p) DFT approximation. The mechanisms of adsorption and destruction of the paraffin, naphthene, and aromatic components of vacuum gasoil on the surface of a Ni-468 nanoparticle are studied, based on the results from ReaxFF molecular dynamics simulation. Their enthalpies of adsorption and dehydrogenation are calculated, along with the activation energies of dehydrogenation on the surface of a nickel nanoparticle. Cracking in a multicomponent system consisting of 93 hydrocarbon molecules and a Ni-468 nanocluster is simulated, and all routes of the destruction of the initial hydrocarbons are determined.