Cracking of n‐octadecane: A molecular dynamics simulation. Issue 8 (28th March 2019) - Ilyina, Margarita G.
Abstract : Despite the extensive research studies, the understanding of the fundamental mechanisms of chemical transformations at the cracking of hydrocarbons remains unexplored. In the present study, the initial stages of both thermal and catalytic cracking of n ‐octadecane C18 H38 (with a nickel Ni49 particle as a catalyst) were investigated using the ReaxFF force field (the ReaxFF software package). The initial cracking mechanism of n ‐octadecane was simulated at four different temperatures 1, 800, 1, 900, 2, 000, and 2, 200 K on a large interface system (2, 849 atoms) consisting of 49 nickel atoms surrounded by 50 hydrocarbon molecules. Analysis of trajectories, according to the simulations, reveals a complex mechanism for initiating thermal and catalytic cracking of C18 H38 . Thermal cracking of C18 H38 is initiated by breaking the C–C bond and proceeds via a free‐radical mechanism, whereas catalytic cracking is preferentially activated by deprotonation and protonation of the C–C bond. This work demonstrates that the ReaxFF force field can be actively used in the study of complex chemical transformations that occur at the cracking of hydrocarbons. Abstract : The initial stages of cracking of C18 H38 (with Ni49 ) were investigated using the ReaxFF force. The initial cracking mechanism was simulated at 1, 800, 1, 900, 2, 000, and 2, 200 K on a large interface system. This work demonstrates that the ReaxFF force field can be actively used in the study of complex chemical transformations.