Determination of Physical Properties of Energetic Ionic Liquids Using Molecular Simulations
Abstract
Research results for AFOSR grant F49620-03-1-0212 for the period 1 April, 2003 to 31 December, 2006 is described. The objectives of this research were to develop and validate classical force fields for different model compounds representative of a range of ionic liquids; compute a wide range of physical properties for these model compounds; obtain molecular-insight into how property variations are related to structure; and develop new simulation tools to accurately compute melting points and gas solubilities in ionic liquids. All of these objectives were achieved. Force fields for a range of imidazolium- pyridinium- and triazolium-based ionic liquids were developed and published. Properties including densities, heat capacities, cohesive energy densities, enthalpies of vaporization, and diffusion coefficients and gas solubilities were computed. Liquid structure and these properties were relates to molecular interactions identified in the simulations. A new rigorous melting point prediction simulation method was developed and applied to teat systems including NaCI, benzene and triazole. It is currently being applied to ionic liquid systems.- A new semi-grand ensemble simulation method for predicting liquid-liquid equilibrium and vapor-liquid equilibrium was developed and published.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 31, 2006
- Accession Number
- ADA469443
Entities
People
- Edward J. Maginn
Organizations
- University of Notre Dame