Molecular dynamics simulation the effect of initial pressure on the phase transition performance of coated AlH3 nanoparticles in the presence of an oxygenated medium

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In this study, molecular dynamics (MD) simulation is used to study the combustion behavior of coated aluminium hydride (CAH) nanoparticles with ethanol in the presence of an oxygenated medium. The present research investigates the change in the physical quantities such as penetrating oxygen atoms into aluminium hydride (AlH3) nanoparticles, temperature (T) changes, and potential energy (Pe). Lennard-Jones and EAM potential functions are used in this study. The results show that the Pe in the presence of an ethanol atomic coating is −569 eV, the maximum (Max) T is 1322 K, and the number of penetrating oxygen atoms reaches 175. On the other hand, the combustion process in the simulated structure is investigated by increasing initial pressure (P) to the ethanol-coated sample. The results show that with increasing P, the max T decreases from 1102 to 1066 K, and the max Pe increases from −412 eV to −388 eV. The number of penetrated atoms (N) is reduced from 162 to 150, respectively. As a result, the combustion process of CAH nanoparticles is reduced by increasing the P. Since the potential function plays an essential role in MD simulations, the max T and number of penetrated oxygen atoms are investigated with the ReaxFF potential function for a better investigation of the combustion process in the simulated structure. The numerical results show that the max T decreases to 1041 K and the N-oxygen in the simulated structure decreases to 148 atoms with increasing P. The results of MD simulations are sufficiently valid and can be generalized to experimental cases.