Adsorption behaviors of ether and aluminum surface: A molecular dynamics study

Abstract

As a pre-study for ether-coated aluminum (Al) nanoparticles (ANPs), ReaxFF or reactive force field-based Molecular Dynamic (MD) Simulations are performed to uncover the mechanism of adsorption behaviors between the Aluminum surface and ether molecules. Meanwhile, part of the results has been verified by experiments. In this study, three different models have been employed with varying concentrations of ether molecules. The obtained results indicate that the adsorption of the ether molecule could be divided into four stages and each stage is associated with charge transfer between Hydrogen and Aluminum atoms. After that, adsorbed ether molecules keep a horizontal state above the Aluminum surface with a vacuum. By evaluating variable temperature conditions, it is concluded that the room-temperature is suitable for forming the ether coating on Aluminum surface. Besides, a higher ether concentration could also bring beneficial effects relating to adsorbing rates. While the disassociated ether solution is removed, it seems that some adsorbed ether molecules will be desorbed, which is similar to the volatilization effect in the filtering experiment. Finally, simulations for desorption show that 455 (K) is a critical point for the adsorbed ether layer.