SBIR-STTR Award

Molecular dynamics simulations using reactive (ReaxFF) and highly accurate non-reactive (APPLE&P) force fields will be utilized in molecular dynamics simulation study of mechnanisms and structure-property relations of hypergolicity in ionic liquids. Specific attention will be dedicated to establishing correlations between chemical and physical characteristics of ionic liquid/oxidizer mixtures.

Benefits:
This project will produce new technology and simulation methods/software that would allow to investigate and predict hypergolicity of mixture of where fuel component is ionic liquid. These tools will allow efficient design of novel hypergolic formulations with desired chemical and physical properties.

Keywords:
Hypergolicity; Ionic Liquids; Molecular Dynamics Simulations; Reactive Force Field; Structure-Property Relations

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 tvools 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).

Keywords:
Ionic Liquids, Hypergolicity, Molecular Dynamics Simulations.