Molecular Models of Energetic Materials

A material is considered energetic if a significant portion of the constitutive compounds possesses a molecular structure that can release large quantities of stored chemical energy. Highly energetic materials are commonly employed in the defense and aerospace industries for their application as propellants. Due to the chemical nature of the energy storage, a large portion of molecular simulations of energetic materials have been conducted from a quantum mechanical perspective. Studies of energetic materials that employ classical atomistic models do exist, but the chemical space covered by these classical studies is small when compared to the literature of quantum mechanical studies. One reason for this difference is the requirement of high fidelity force fields for the production of quantitatively meaningful results when using a classical atomistic model. Only a handful of classical models exist for different energetic materials and the parameterization process is typically tedious. The primary focus of this work is the development of classical atomistic models for conventional solid propellant that contains ammonium perchlorate and hydroxyl-terminated polybutadiene. The secondary focus of this work is the investigation of modifying classical models and parameterizing polarizable models for studying energetic deep eutectic solvents.