Reactive molecular dynamics simulations on thermal decomposition of 3-methyl-2,6-dinitrophenol

Abstract

The decomposition mechanism of 3-methyl-2,6-dinitrophenol (MDNP) was simulated by reaction molecular dynamics using ReaxFF force eld. The evolution of some main products with time at different heating rates (10, 15 and 20 K•ps -1 ) were obtained as well. The simulation outcomes reveal that with the elevation of the heating rate, the shorter the time required for the system to reach equilibrium, and the more products are produced. At three heating rates, the main intermediate products are C