Computer simulations of Carbon Dioxide absorption in Liquid Solvents


Carbon dioxide emissions have been increasing substantially in the recent years and their influence in the climate are gradually becoming stronger. When CO2 gets absorbed in amines, there are reactions taking place in the liquid phase. The kinetics of absorption of CO2 is good, but the desorption process is slow. There is a good amount of heat requirement to facilitate the desorption.

To have a complete understanding of the whole process, a good model must be developed which takes into account these factors mentioned and molecular simulations to be performed to test the applicability of the model to different solvents. As a result of this model, the best ideal amine solvent can be found out.


Monte Carlo simulations are performed to simulate the absorption process of the CO2 in the amine solvents. To accommodate the reactions of the CO2 in amine solvents as well as acceptance probability of CO2, specialized MC methods are used to study the whole process like the Reactive Monte Carlo and the Continuous Fractional Component Monte Carlo methods. Different types of amines can be studied to get the most ideal solvent for the CO2 capture.