Atomic coatings effects on the combustion of aluminium hydride nanoparticles dispersed in liquid oxygen: Molecular dynamics simulation for the oxygenated environments

In the present study, the combustion of the AlH3 structures coated with various structures in a liquid oxygen environment was examined. This paper examined the combustion process (CP) of coated AlH3 nanoparticles (NPs) with changes in the number of permeated oxygen atoms into AlH3 NPs, temperature, and potential energy using the molecular dynamics (MD) approach. And the temperature and combustion time changes were investigated with two potential functions of LJ/EAM and Reaxff. The results show that temperature converges to 1097, 1117, and 1103 K for HTPB, Dioctyl sebacate, and Diethyl ether atomic coating, respectively (with LJ/EAM force field) after the CP. Also, the temperature converged to 1007 K, 1018 K, and 1012 K for HTPB, Dioctyl sebacate, and Diethyl ether, respectively, using the ReaxFF force field. Also, by adding these atomic coatings, the potential energy rates increase, and the combustion time of the simulated structure decreases. Numerically, adding the atomic coatings of HTPB, Dioctyl sebacate, and Diethyl ether, the potential energy reached -502.11, -495.21, and -529.17 eV. Among the studied atomic coatings, the simulated sample with dimethyl ether coating has the shortest combustion time (1.25 ns). Also, with the addition of Diethyl ether atomic coatings, the number of permeated oxygen atoms increases from 107 to 165. As the atomic coating is added to the primary NP, the amount of adsorbent exerted to the atoms of oxygen in the structures increases; this procedure reasons more oxygen to penetrate the overall structure of the NP. Generally, The outcomes display that adding atomic coatings to simulated structures improves combustion behaviour. (C) 2022 Elsevier B.V. All rights reserved.