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Cracking of n ‐octadecane: A molecular dynamics simulation
Author(s) -
Ilyina Margarita G.,
Shayakhmetova Regina K.,
Khamitov Edward M.,
Galiakhmetov Rail N.,
Mustafin Ildar A.,
Mustafin Akhat G.
Publication year - 2019
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201800245
Subject(s) - reaxff , chemistry , cracking , octadecane , fluid catalytic cracking , catalysis , nickel , molecular dynamics , molecule , thermodynamics , computational chemistry , organic chemistry , interatomic potential , physics
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 C 18 H 38 (with a nickel Ni 49 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 C 18 H 38 . Thermal cracking of C 18 H 38 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.