Carbon Capture

The broad goals of our projects is to use quantum chemistry calculations and MD/AIMD simulations to examine CO2 capture in ionic liquids and salts, certain organic compounds and biological systems such as peptides. In our initial work in this area, we used MD simulations to examine the amount of CO2 absorption in phosphonium lysinate ionic liquids to explain the experimental absorption data. The simulations provide insights on the timescales associated with various processes of CO2 absorption. Additionally, the mobility of CO2<