Annealing of aluminum nanoparticle and the formation of ethanol–ether binary coating layer on aluminum nanoparticle surface: A molecular dynamic study

Abstract

Aluminum (Al) nanoparticle (ANP), as a metal fuel agent, has excellent combustion rate and energy density. However, several critical research gaps of ANP still exist. This study is focused on the annealing properties of ANP and its coating performances under the mixture of ethanol and ether molecules. According to those obtained molecular dynamic (MD) simulation results, the microstructure of ANP in the annealing process and the formation of ethanol–ether binary coating are discussed in this paper. During the melting process, the melting point of ANP could be analyzed by the inflection point of its atomic potential energy and the mean square displacement, then the accuracy of EAM force field could be verified. Because surface atoms have lower potential energy than inner atoms, it seems that the melting of ANP started from the particle surface and diffuses from surface to the core. When the melted Al cluster is solidified until 300 K, the microstructure of the crystallized particle is largely affected by the cooling rate. If the cooling rate if too fast, it is not enough for the Al cluster to recrystallize, which is called as the “freezing effect” for ANP. Next, the binary “competitive adsorption” behavior of ethanol and ether on the surface of ANP was simulated according to different ethanol–ether molecular ratios. Analyses of ethanol–ether binary coating layer show that the main component of binary coating is ethanol, but not ether. This competitive superiority of ethanol is caused by its own adsorption mechanism and molecular migration in this mixture of ethanol and ether.