Determination of Physical Properties of Ionic Liquids Using Molecular Simulations.

摘要

Molecular simulations were conducted to develop a better understanding of the structure-property relations for ionic liquids. A number of force fields were developed and applied to simulate several energetic ionic liquids as well as conventional ionic liquids. Mixture liquid properties were computed, simulations were conducted in the gas phase and melting points and crystal polymorph stability was simulated. Several new simulation techniques were developed to enable these calculations to be performed.