ReaxFF based molecular dynamics simulation of ethyl butyrate in pyrolysis and combustion

Abstract

As an alternative to fossil fuels, ethyl butyrate shows excellent combustion characteristics, however, its chemical transformation paths are not clear, which limits development of the chemical kinetic model. In order to reveal the reaction mechanism and influencing factors, the pyrolysis and combustion processes with different densities are simulated through the Reactive Force Field Molecular Dynamics (ReaxFF MD) method. The results show that the chemical reaction rate is correlated positively with system density and temperature. In pyrolysis process, ethyl butyrate first decomposes into ethylene and the corresponding acid, then these groups decompose into the smaller hydrocarbon compounds and oxygen-containing functional groups, eventually evolve into H2O and hydrocarbon molecules. In combustion process, the dissociation products of C-C bond are oxidized to CO2, and the hydrogen atoms are captured by ·OH (or combines with ·H), and H2O generated. The activation energies of pyrolysis and combustion processes are 180.61 kJ/mol and 83.89 kJ/mol, respectively.