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/absorbent molecules, pair correlation functions and non-bonded interactions also provide an understanding of multiple-site cooperative nature of CO₂ capture (Venkatnathan and coworkers. RSC Adv., 2016, 6, 55438-55443). In our subsequent projects, we used quantum chemistry calculations to extract the distribution of products formed upon interaction of CO₂-lysinate anion and CO₂-water-lysinate anion (Venkatnathan and coworkers J. Phys. Chem. C 2018, 122, 12647–12656). Recently, we examined the possible reaction conditions for CO₂-dihydrooxazole reactions and relative stabilities from DFT calculations (Venkatnathan and coworkers. Comp. Theo. Chem, 2021, 1206, 113472).