In the present work, the composition and relative density of light gasoil of catalytic cracking (LGCC) were studied using chromato-mass-spectrometry and its key physical properties were numerically simulated using molecular dynamics. We have studied the distribution of hydrocarbon compounds over narrow fractions ofLGCC. We have applied the ASTM D2892-11a standard distillation to find the component composition of LGCC and its narrow fractions obtained from a mixture of West Siberian oils. Molecular dynamics simulations were performed using the GROMOS96 54a7 force field for the ensemble of constant number of particles (N), pressure (P) and temperature (T) (NPT) ensemble under the constant temperature and constant pressure conditions. The topologies of the structures under study were generated by the automated topology builder (ATB) service. Both the chromatographic mass spectrometry experiments and molecular dynamics simulations indicate the contents of aromatic hydrocarbons in LGCC from the mixture of West Siberian oils up to 80 wt%. K E Y W O R D Schromato-mass-spectrometry, GROMACS, light gasoil of catalytic cracking, molecular dynamics, NPT

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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 C18H38 (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 C18H38. Thermal cracking of C18H38 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.