Pyrolysis and combustion reaction mechanisms of methyl palmitate with ReaxFF-MD method

As a substitute for fossil fuel, methyl palmitate (C17H34O2) has important scientific and practical significance to study its pyrolysis and combustion mechanism. In this paper, the ReaxFF-MD method is used to research the reaction mechanism and main products of C17H34O2. The effects of temperature and O2 on the decomposition, main products and reaction paths of C17H34O2 are analyzed to determine its reaction mechanism. The results show that the reaction activation energies of C17H34O2 in pyrolysis and combustion are 201.76 kJ/mol and 139.07 kJ/mol, respectively. The effect of temperature on C17H34O2 is greater than O2 on C17H34O2 at higher temperature. The basic reaction paths for the initial decomposition of C17H34O2 is that the C-C, C-O, and C-H bonds are broken into smaller intermediates. In addition, the detailed distribution and generation paths of the main products C2H4, H2, H2O, CH2O, and so on are depicted to construct the reaction mechanism of C17H34O2.