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.
Highlights
In the last two decades, aluminum (Al) nanoparticles (ANPs) have been widely applied as a kind of energetic material in many industries such as pyrotechnics, This is an Open Access article published by World Scientific Publishing Company
To investigate the mechanism of adsorption process and be focused on the trajectory of an appointed ether molecule, Molecular Dynamic (MD) simulation basing on ReaxFF force field is processed to describe the model (a) with single ether molecule and the temperature is set as 300 K
The adsorption is motivated by the electron transfer from edge Hydrogen atoms to Al atoms on the top surface, during which, the ether molecule rotates from a horizontal state to almost vertical state
Summary
In the last two decades, aluminum (Al) nanoparticles (ANPs) have been widely applied as a kind of energetic material in many industries such as pyrotechnics, This is an Open Access article published by World Scientific Publishing Company. Issues like affecting the aging and ignition phenomenon are both associated with the oxidation of ANPs.[7] For overcoming such drawbacks, one solution is to coat ANPs by a protection layer.[6] In this study, an Al slab is investigated as a simplified model to study adsorption processes
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