Molecular dynamic simulations of modeling aluminum-based composite nanoparticle in liquid Cellulose dinitrate decamer sol

摘要

Aluminum nanoparticle (ANP) in liquid Cellulose dinitrate decamer sol was investigated by ReaxFF molecular dynamics simulations. The mechanism of nitrocellulose (NC) single chain adsorption was researched as a chemisorption process. New Al–O bonds are formed by dehydrogenation and denitrification of the nitrate ester groups. The adsorbed part of the NC chain drags other parts to the surface as a horizontal adsorption state. We also simulated the processes of liquid Cellulose dinitrate decamer sol (ethanol, diethyl ether, and NC three components) coating the ANPs at different temperatures. The results indicate that the organic coating near surface is mainly consisted of ethanol and diethyl ether molecules. The NC chains are adsorbed on the ANPs surface in two states, including the horizontal adsorption or the nearly vertical adsorption. Heating can increase the coating rate without significantly changing the composition of the coating. Finally, the oxidation simulation shows that the organic layer can maintain good stability and oxidation resistance.