Reactive molecular dynamics simulations are performed to investigate the combined effects of iron nanoparticles and external electrostatic fields on the combustion of n-dodecane. Results suggest that iron nanoparticle additives significantly accelerate fuel and oxidizer consumption. In particular, the decomposition of
n-dodecane is initiated at the nanoparticle’s surface by hydrogen abstraction and subsequent absorption of
the hydrogen and carbon atoms. Products, such as H2 and H2O, are formed in the nanoparticle’s shell and
released back into the gas phase, demonstrating a catalytic behaviour of the nanoparticle. Additionally, the
application of an external electrostatic field further increases the n-dodecane consumption rate. A rise in the
variety of product species is also observed when an external electrostatic field is applied due to the overall
accelerated kinetics of the system. Analysis of the system’s kinetic energy suggests that the presence of an
external electrostatic field leads to an increase in the translational energy of the molecules. The chemical composition of the nanoparticle is also affected. The absorbed species diffuse along the surface of the nanoparticle to counteract the externally applied electric field. This species rearrangement leads to the formation of an
anisotropic shell with varying chemical composition. This study suggests that the use of electrostatic fields
with nanomaterial-based catalysis can offer new possibilities for the control of the reaction process as well
as for the synthesis of tailored nanoparticles.