ChBE Seminar Series: Edward J. Maginn
Tuesday, September 22, 2015
11:00 a.m.-12:15 p.m.
Room 2108, Chemical and Nuclear Engineering Building
Professor Dongxia Liu
Using Molecular Simulation To Understand and Control the Thermodynamic and Transport Properties of Ionic Liquids
Edward J. Maginn
Computational Molecular Science and Engineering Laboratory
Department of Chemical and Biomolecular Engineering
University of Notre Dame
Ionic liquids – salts that are liquid in their pure state under ambient conditions – are a fascinating class of materials that are being investigated intensely for a wide range of technical applications. Over the last several years, we have utilized atomistic-level simulations to understand and predict how the physical properties of ionic liquids are related to their structure and composition. Armed with this information and in collaboration with experimental colleagues, we have developed (and patented) several types of new ionic liquids with properties tuned for applications as diverse as CO2 capture, heat transfer, energy storage and air conditioning.
This talk will highlight some of our recent efforts at computing the thermodynamic and transport properties of ionic liquids in both their pure state and when mixed with other compounds. Our simulations have revealed that ionic liquids do not necessarily dissociate fully when dissolved in polar solvents, and that this can lead to some unusual (and potentially beneficial) behavior. We discuss ways of predicting the dynamical properties of ionic liquids and how these properties can be correlated with short-time ion pair lifetimes. This latter feature enables us to incorporate these calculations in high throughput “materials genome”-type studies.