Abstract
The combustion of hydrogen–oxygen systems with iron nanoparticles and external electrostatic fields is investigated using reactive molecular dynamics simulations with the ReaxFF force field. The aim is to provide insight into the effect of iron nano-powder and electrostatic fields on the reaction dynamics of hydrogen for different temperatures of the system and different sizes of the nanoparticle. Results show that the presence of iron accelerates water formation and changes the related reaction pathway through an adsorption mechanism on the nanoparticle surface, an effect that is more evident with decreasing diameter of the nanoparticle. For small nanoparticles and relatively low system temperatures, strong electrostatic fields could affect this mechanism, resulting in increased hydrogen adsorption and accumulation of oxygen compounds on one side of the nanoparticle. An increase in size of the nanoparticle, for the same composition of the gas phase, leads to a decrease in the effects of the external electrostatic field. In addition, it was found that an increase in temperature of the system reduces the effect of external electrostatic fields on the reactivity of the hydrogen–oxygen system with iron nanoparticles. No significant effects on the reaction dynamics were observed for low-energy electric fields at all conditions investigated in this work. The present results provide new insights for the development of clean combustion technologies with enhanced control over the reactive process enabled by external electrostatic fields and iron nanoparticles.
Published Version
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