Investigation of the effect of iron nanoparticles on n-dodecane combustion under external electrostatic fields

Reactive molecular dynamics simulations are performed to investigate the combined effects of iron nanopar-ticles and external electrostatic fields on the combustion of n-dodecane. Results suggest that iron nanopar-ticle 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 H 2 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 com-position of the nanoparticle is also affected. The absorbed species diffuse along the surface of the nanoparti-cle 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.& COPY; 2022 The Author(s). Published by Elsevier Inc. on behalf of The Combustion Institute. This is an open access article under the CC BY license ( http://creativecommons.org/licenses/by/4.0/ )

Automated summary

Reactive molecular dynamics simulations were conducted to investigate the combined effects of iron nanoparticles and external electrostatic fields on the combustion of n-dodecane. The results showed that iron nanoparticle additives significantly accelerated fuel and oxidizer consumption, demonstrating a catalytic behavior. The application of an external electrostatic field further increased the consumption rate and led to the formation of a anisotropic shell with varying chemical composition.