Technologies for Developing Predictive Atomistic and Coarse-Grained Force Fields for Ionic Liquid Property Prediction

This Phase I STTR project will demonstrate that classical force fields can be developed from first principles and used to quantitatively predict the thermodynamic and transport properties of ionic liquids. The project will initially focus on three ionic liquids of interest to the Air Force: 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide or [hmim][Tf2N]; 2-hydroxyethylhydrazinium nitrate or [HEHN]; and 1-(2-hydroxyethyl)-4-amino-1,2,4-triazolium nitrate or [HEATN]. Properties computed will include density as a function of temperature and pressure, liquid structure, heat capacity, crystal lattice constants, self-diffusivity and viscosity. This project will bring together experts in ionic liquids synthesis, quantum chemistry, classical atomistic simulations and force field development. It will allow them to work together to integrate their various methods into a powerful set of simulation tools and protocols for ionic liquid force field development. This project will lay the foundation for an eventual Phase II STTR in which the validated procedures developed during Phase I will be automated and made suitable for broad distribution to the research community.