Study of mechanisms for electric field effects on ethanol oxidation via reactive force field molecular dynamics

Abstract

Molecular dynamics simulations based on reactive force fields (ReaxFF) were conducted to study the effects of an external electric field with varying electric field strengths on ethanol oxidation reactions. Time evolutions of the reactants and intermediate species indicate that imposition of the electric field has modified the reaction pathways in addition to changing the reaction rate in a non-linear way. Intermediates of ethanol oxidation reactions with and without the electric field are identified and quantified. For the first time, reaction pathways of ethanol oxidation with and without an imposed electric field are scrutinized at the atomic scales. The reaction pathways without the electric field are consistent with previous experimental and numerical studies, which validate the present approach. Reaction pathways under varying electric field strengths, on the other hand, show some common pathways but also unique pathways associated with different strengths of the imposed electric field. The ReaxFF-based molecular dynamics method provides new insight into mechanisms for the effects of an electric field with varying electric field strengths on ethanol oxidation reactions. The present research demonstrates that ReaxFF-based reactive molecular dynamics is a valuable tool for detailed study of reaction mechanisms of hydrocarbon or oxygenated fuels, which complements commonly used experimental and computational techniques.