(527a) Tell Me Something I Don't Already Know: The Pivotal Role of Molecular Simulations in Ionic Liquids Discovery Research

Ionic liquids are salts that are liquid in their pure state near ambient conditions. Interest in these unusual compounds has skyrocketed in the last decade, both at the academic and commercial level. For example, in 2001 there were 111 papers published on ionic liquids. Eight years later that number had grown to well over 2,000 papers! A similar growth has occurred in the patent literature, and many applications of ionic liquids are seeing commercial development. Remarkably, 3 of the 14 projects awarded in the most recent ARPRA-e program ?Innovative Materials and Processes for Advanced Carbon Capture Technologies? relied upon ionic liquids. One reason the development of these materials has been so rapid is that advanced molecular simulations have been used in tandem with traditional experimental characterization methods to understand and control the properties of ionic liquids. Instead of being used as a ?post-predictive? method, molecular simulations have actually been able to provide structure-property predictions and guide the development of new ionic liquids. This has been due in large part to excellent timing. Just when computing power and simulation methods have matured to the point where complex fluids can be studied in great detail with commodity computing resources, an important new class of materials having virtually no experimental property data came on the scene and demanded attention. In this talk, I will provide an overview of the areas where molecular simulation has led the way in helping us understand structure-property relationships in these materials and where new ionic liquids tailored for a given application have been developed as a result of simulation research.