Combustion Behavior of Ethanol/Ether Molecules-Coated Al Nanoparticles with H2O Vapor by Non-equilibrium Molecular Dynamics Simulations

Al nanoparticles (ANPs) have high reactivity and can improve the system's combustion performance. However, ANPs are susceptible to inactivation by external oxidants. Here, we use ethanol and ether molecules to coat ANPs and then compare and discuss the combustion process between coated ANPs and bare ANPs. Our results show that the ethanol/ether coating can adsorb more H₂O molecules and increase the active Al atom number and the Al core area in the ignition stage. The combustion phase can be divided into four stages according to the rate of the combustion temperature. The ethanol/ether coating can enable ANPs to deliver a better combustion performance, reducing the ignition delay time of particles, greatly increasing the combustion temperature, and making the whole system enter the gas phase combustion stage. These will enable the ethanol/ether-ANPs systems to release more energy and improve the combustion efficiency of the system.