(111a) Development and Application of Advanced Molecular Simulation Methods for Computing the Properties of Ionic Liquids

Ionic liquids are a relatively new class of materials that have generated strong interest from academic and industrial researchers over the past few years. They are defined as pure salts that are liquid near ambient conditions. They can have many interesting properties such as negligible vapor pressure, excellent solvation power for polar, aromatic and polymeric materials, high thermal stability and an extremely wide liquidus range.

In this talk, I will describe several new simulation techniques that we have developed which enable us to compute properties of ionic liquids that, up to now, were beyond the capabilities of standard simulation methods. These include melting points, crystal polymorph stability, thermal conductivity, viscosity, and gas solubility. I will then show how we are using this information in collaboration with experimental groups to design new ionic liquids with properties tuned for a variety of energy and environmental applications.