Area 1a Keynote Lecture: Molecular Modeling of the Thermodynamic and Transport Properties of Ionic Liquids and Their Mixtures: Can We Really Tell Experimentalists Anything?

Ionic liquids, salts that are liquid around ambient temperatures, have been under intense study for over a decade. Thousands of papers have been written, hundreds of patents have been filed and tens of thousands of experimental data points are available on properties ranging from density, to viscosity to heat capacity. There has also been a smaller but still vigorous effort at using molecular simulations to calculate the thermodynamic and transport properties of ionic liquids. Most of these simulation studies are justified in terms of “helping guide experimental efforts” to discover new ionic liquids with improved properties. But are these simulations really providing such guidance, or is the value of simulations overhyped? In this talk, I will describe simulation studies from our work and others where, in fact, simulations have played a leading role in discovering new ionic liquids and predicting properties and phenomena before they were observed experimentally. These examples provide a model for how experiment and simulation research can work hand in hand to drive materials discovery efforts.