Understanding CO2 Capture Mechanisms in Aqueous Monoethanolamine via First Principles Simulations

CO2 absorption mechanisms in 30 wt % monoethanolamine aqueous solution were explored at both low and high CO2 pressures via ab initio molecular dynamics simulations. Detailed reaction processes were analyzed using both implicit and explicit solvent models. The results demonstrate that explicitly including water molecules in the simulation model is critical to achieve quantitative agreement between the calculated heats of absorption and the reported experimental values.