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

Abstract

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.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 2013
Accession Number
ADA596843

Entities

People

  • Dmitry Bedrov
  • Grant D Smith
  • Justin B. Hooper

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Acids
  • Air Force Research Laboratories
  • Chemistry
  • Coefficients
  • Diffusion
  • Diffusion Coefficient
  • Dynamics
  • Ionic Liquids
  • Liquids
  • Molecular Dynamics
  • Nitric Acid
  • Physical Properties
  • Simulations
  • Thermal Conductivity
  • Thermal Diffusivity
  • Thermophysical Properties
  • Transport Properties

Readers

  • Combustion science or combustion engineering.
  • Computational Fluid Dynamics (CFD)
  • Quantum Chemistry

Technology Areas

  • Quantum Computing