Modeling and Simulation Tools for Predicting Hypergolicity in Energetic Ionic Liquids
ABSTRACT: Building on the demonstrated in Phase-I success of application of molecular dynamics (MD) simulations for investigation of hypergolic and non-hypergolic ionic liquid(IL)-based fuels, we propose to develop and validate a set of simulation tools and empirical correlations that will allow to predict hypergolicity of a wide variety IL/oxidizer combinations. The proposed simulation tools will include MD simulations that utilize fully atomistic reactive (ReaxFF) and polarizable non-reactive (APPLE & P) force fields. Utilization of both reactive and non-reactive force fields will allow efficient and accurate modeling of chemical reactions and thermophysical properties that can be subsequently used for establishing quantitative structure-property relationships (QSPR) with hypergolicity as well as direct modeling of hypergolic behavior. BENEFIT: Tools developed in this proposal will enhance and shorten the design cycle for the development of novel, IL-based hypergolic fuels. These tools will be also applicable for a variety of technological applications where reactions of IL play an important role. Examples of such technologies include pharmaceutical processes, biomass production, and energy storage (batteries and super capacitors).
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