Size-derived reaction mechanism of core-shell aluminum nanoparticle

To prompt the application of aluminum nanoparticles (ANPs) in combustion as the fuel additive and in chemical synthesis as the catalyst, this study examines the reaction dynamics of core-shell ANPs under an oxygen atmosphere via Transient Non-Equilibrium Reactive Molecular Dynamics simulations. Two distinct oxidation modes determined by the competition between the oxide shell melting and core reaction have been identified. One is the fast oxidation mode with a high reaction heat release rate, where core Al and ambient O atoms diffuse into each other to form a homogeneous alumina particle. The other is the moderate oxidation with lower heat release, where only core Al atoms diffuse into the oxide shell to form a hollow spherical structure. By modeling the shell melting and Al core reaction, a size-derived oxidation model has been proposed to conveniently but accurately predict the ANP reaction dynamics. This work also provides fundamental insight into the synthesis of ANPs that serve as a high energy density fuel and high-performance catalyst.