Prediction of Ignition Delay of Hypergolic Energetic Ionic Liquid
ABSTRACT: In this program, CFDRC will develop and deliver a tool-kit for prediction of ignition delays (IDs) of hypergolic energetic ionic liquids (EILs). In Phase I, CFDRC has demonstrated the proof-of-principle by predicting IDs of EILs by using two methods: 1) Quantitative Structure Property Relationship (QSPR), and 2) Artificial Neural Network (ANN). These two methods were found to be appropriate for prediction of IDs. In Phase II, CFDRC plans to expand the scope of the work and develop a robust commercial quality tool-kit that can be used by scientist, engineers and technicians to predict IDs of EILs at the concept stage, prior to their synthesis. The tool-kit will predict the IDs with the user inputting only the molecular structures of the EILs. With this easy to use tool-kit, a non-expert will be able to create a new database of IDs, add new EILs to the existing database, train QSPR and ANN, analyze the data and predict ID. In addition, CFDRC will also develop a novel protocol that will combine several physics-based techniques to extract mechanisms of hypergolic reactions of EILs and compute IDs. Such a mechanism will provide insight into the fundamental of hypergolic reactions, and can be used with a computational fluid dynamics code to design and optimize EIL based thrusters. BENEFIT: Recently EILs have attracted considerable attention as next generation hypergolic bipropellants to replace toxic monomethylhydrazine (MMH). Due to their low vapor pressures, they are safer to handle and transport and more environmentally friendly than MMH. Therefore, development of a tool-kit for prediction of IDs of EILs prior their laboratory synthesis will reduce the time and cost, and risk of failure at the later stages of development. Air Force, other DoD agencies and NASA along with their contractors are working towards meeting the goals of the IHPRPT program. Since EILs are the leading candidates to satisfy IHPRPT goals of lower toxicitiy bipropellants with increased specific impulse, these agencies and industries will benefit from the product of this Phase II. In Phase III and beyond, CFDRC will develop an integrated Propellant Design Tool-kit (ProDeT) that will be a one-stop solution for"molecular structure to propellant property prediction". Such a tool-kit will expedite the development of novel propellants. In addition, this technology can be customized with minimal effort for non-military applications such as catalyst and drug discovery.
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