Modeling and Simulation Tools for Predicting Energetic Ionic Liquid Hypergolicity

This project focuses on development of a software toolkit for calculation of reaction pathways in complex, ionic liquid hypergolic systems via computationally provided understanding of the relevant chemical reaction dynamics. The toolkit will be designed to provide easier access to state of the art reactive (eReaxFF) and non-reactive (APPLE&P) molecular dynamics based description of hypergolic behavior both with and without consideration of catalysis. These capabilities will be explored via investigation of hydroxylammonium nitrate and 2hydroxyethylhydrazinium nitrate behavior utilizing forcefields which will be derived and parameterized within this project. Additionally, ancillary tools designed to ease the technological burden of generating, storing, and applying the fundamental data necessary to derive high quality advanced chemical models will also be developed, enabling a solid platform for non-expert users to access these techniques for answering questions which were not originally envisioned during the project.