Effective parameters on the combustion performance of coated aluminum hydride nanoparticles: A molecular dynamics study

In this study, the combustion of coated aluminum hydride nanoparticles (NPs) was investigated using molecular dynamics (MD) simulation. The relationship between the type of atomic coating, initial temperature, and initial pressure (IP), and the thermal and combustion behavior of aluminum hydride NPs was explored. The results indicate that the ethanol atomic coating exhibited better combustion performance compared to the octyl seba-cate, HTPB, and diethyl ether atomic coatings. As a result, the maximum radial distribution function (RDF) of oxygen and aluminum in the ethanol-coated structure increased to 3.81 W/m2 and 2.33, respectively, after 1 ns. Studying the effect of initial temperature, increasing it from 1000 to 1500 K, led to an increase in heat flux (HF) and maximum RDF from 3.88 W/m2 and 1.55-7.39 W/m2 and 2.84, respectively. This suggests that increasing the initial temperature improved the thermal behavior of the structures. Finally, increasing the IP from 0 to 5 bar resulted in a decrease in HF and maximum RDF from 3.28 W/m2 and 1.38-3.10 W/m2 and 1.20, respectively. Consequently, increasing the IP had no positive effects on the combustion process of the structure, and it operated more effectively at 1 bar pressure. These findings are expected to significantly enhance the thermal and combustion behavior of diverse atomic structures, which will be important given the growing usage of NPs in several sectors of industry and technology.