Molecular Dynamics Simulations of Aromatic Hydrocarbon Combustion via the ReaxFF Reactive ForceField

摘要

Over the past few decades, there has been a great deal of progress toward the understanding of the atomic scale dynamics that occur during the oxidation of hydrocarbons.'"'* A large portion of these investigations however have focused on small fuel molecules due to computational limitations of both size and timescale. In order to study the full range of combustion dynamics of more complex hydrocarbons, timescales on the order of a nanosecond or longer are necessary; far too long to be computationally feasible via ab initio quantum mechanical (QM) based molecular dynamics (MD).