Effect of particle size on ignition and oxidation of single aluminum: molecular dynamics study

Abstract

Alumina nanoparticle is one of the attractive nanoparticles synthesized by the plasma method. The oxidation step in this method is challenging to explain experimentally. This work was to perform a molecular dynamics simulation to determine the oxidation mechanism of aluminum nanoparticles with different sizes and oxidation levels in the oxide layer. This work was to perform a molecular dynamics simulation to determine the oxidation mechanism of aluminum nanoparticles with different sizes and oxidation levels in the oxide layer. The simulation method employed the ReaxFF potential. The material used is aluminum nanoparticles in three different sizes (8, 12, and 16 nm) with an oxide layer thickness of 0.5 nm. Aluminum nanoparticles were given a relaxation treatment of 300 K for 1 ps and then heated to a temperature of 3250 K with a heating rate of 5×1013 K/s and cooled to 300 K. The ensemble used is a canonical ensemble with the Nose/Hoover thermostat method. The result shows that the higher the temperature applied to the system, the more oxygen molecules adsorption occurs on the surface of the oxide layer and the diffusion of oxygen to the particle core. The higher temperature applied also causes gaps, or void spaces, between the core and the shell. The reaction barrier for diffusion of oxygen also decreased significantly due to void space, and the surface of the aluminum core dissociates to the surface (alumina shell). Particles with a smaller size have a shorter ignition delay time. In addition, the smaller the particle size, the more oxygen molecules' reacted with aluminum particles in the particle core