Thermophysical Properties of Energetic Ionic Liquids/Nitric Acid Mixtures: Insights from Molecular Dynamics Simulations.

摘要

Molecular dynamics (MD) simulations of mixtures of the room temperature ionic liquids (ILs) 1-butyl-4 methyl imidazolium (BMIM)/dicyanoamide (DCA) and (BMIM) (NO3-- ) with HNO3 have been performed utilizing the polarizable, quantum chemistry based APPLE&P potential. Experimentally it has been observed that (BMIM) (DCA) exhibits hypergolic behavior when mixed with HNO3 while (BMIM) (NO3-- ) does not. The structural, thermodynamic and transport properties of the IL/HNO3 mixtures have been determined from equilibrium MD simulations over the entire composition range (pure IL to pure HNO3) based on bulk simulations. Additional (non-equilibrium) simulations of the composition profile for IL/HNO3 interfaces as a function of time have been utilized to estimate the composition dependent mutu al diffusion coefficients for the mixtures. The latter have been employed in continuum-level simulations in order to examine the nature (composition and width) of the IL/HNO3 interfaces on the millisecond time scale.