Combustion of Al Nanoparticles Coated with Nitrocellulose/Ethanol/Ether Molecules by Equilibrium Molecular Dynamics Simulations

Y Chu and L Wang and PA Liu and PH Sui, ACS OMEGA, 8, 32712-32728 (2023).

DOI: 10.1021/acsomega.3c03547

Al nanoparticles (ANPs) have high reactivity, but they are easily inactivated by external oxidants. To improve their surface properties, we coat ANPs with a nitrocellulose (NC)/ethanol/ether solution. Comparative discussions are raised from the coating to the combustion process. Our results show that NC/ethanol/ether forms a dense coating layer on the surface of annealed ANPs and passivates ANPs through physical and chemical adsorption. The coating layer can block the contact between the active Al atoms and O-2 molecules at low temperatures. In the ignition phase, the NC/ethanol/ether coating layer can increase the density of the O-2 molecules around the ANPs and the surface temperature of ANPs. At the end of the ignition phase, the number of O atoms adsorbed on the surface of NC/ethanol/ether coating- passivated ANPs (csANPs) and NC/ethanol/ether coating-annealed ANPs (cANPs) increased by about 60 and 50%, respectively, compared with passivated ANPs (sANPs). Since the desorption and diffusion of the coating layer will expose more reaction sites, ANPs have a shorter ignition delay and a lower ignition temperature. According to the change in atomic displacement, the combustion stage can be divided into three stages: surface oxidation/core melting diffusion, combustion inward propagation, and uniform combustion. The decomposition of NC molecules can increase the combustion speed, combustion time, and efficiency of ANPs. Such improvement will enable ANPs to obtain better storage and combustion performance and play a stronger role in the field of energetic materials.

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