Exploring the Chemistry of Low‐Temperature Ignition by Pressure‐Accelerated Dynamics

Reaction models that accurately describe the complex reaction processes of ignition are key for the development of novel engine- and fuel concepts. Since reactive molecular dynamics can be used to discover reaction networks in a largely automated fashion, this method has the potential to drastically reduce the real time effort necessary for the development of reaction models. With standard reactive molecular dynamics, the simulation of low-temperature reaction processes is hindered by the small accessible time scales of only a few nanoseconds. In this work, we propose the pressure-accelerated dynamics method to overcome the time scales obstacle through exploitation of Le Chatelier's principle. For the example of pentane low-temperature ignition, we show that with pressure-accelerated dynamics, the ReaxFF reactive force field, and the ChemTraYzer not only the known key low-temperature igniton pathways can be found, but also reactions that are not yet included in reaction models.