MOLECULAR DYNAMICS INVESTIGATION OF HYPERGOLIC IONIC LIQUIDS VIA THE REAXFF REACTIVE FORCE FIELD

摘要

Hypergolic ionic liquids are fuel-oxidizer pairs that ignite spontaneously upon mixing. These types of propellants are widely used for propulsion due to the safety and stability of the compounds when they are not in contact with one another. It is difficult to predict the hypergolic capabilities of ionic liquids however, and an atomistic understanding of the dynamics associated with their combustion is not fully understood. In order to elucidate the dynamics of these conditions we have developed a reactive force field to model these types of compounds. In addition, we have also carried out molecular dynamics (MD) simulations utilizing the ReaxFF reactive force field method. Specifically, we have studied the behavior of a Dicyanamide(DCA)/l-Butyl-3-methylimidazolium (BMIM) mixture and a Tricyanomethanide(TCM)/BMIM mixture, both in the presents of nitric acid. In this preprint we will discuss the development of the reactive force field as well as preliminary results for these mixtures.