Reactive and electron force field molecular dynamics simulations of electric field assisted ethanol oxidation reactions

Abstract In this research, a combination of reactive force field (ReaxFF) and electron (eFF) molecular dynamics (MD) simulations is constructed to reveal the fundamental mechanisms for influence electric on ethanol oxidation reactions at atomic subatomic scales. total, 21 ReaxFF MD 35 eFF have been conducted. results indicate that reaction two-stage process where plays varied roles in each stage. The first stage features decomposition molecules, which influences rate by changing kinetic energy carbon-containing molecules/radicals order 100–1000 kJ/mol altering conformation thereby bond dissociation energy. At second oxygen molecules participate reaction, affects modifying pathways. application simulations, time, extends our understanding effects modifies 10–100 kJ/mol. present study also offers interpretation previous findings pathways fluorescence experimental observations, provides support both “ionic wind” chemistry-driven hypotheses. This research unprecedented insight into aided field, potentially can facilitate design realistic field-assisted combustion systems.