Analysis of the CO2 absorption through a series of amines within the integration of a computational chemistry and process simulation scheme

In this study, the absorption of CO2 through primary and secondary amines is assessed employing two complementary approaches. The first one is a computational chemistry study on the thermodynamics of the reaction where the gas phase and the solvation effect are considered, as well as changes in temperature at 298.15 K and 313.15 K. The second one is the simulation of the absorption process in a packed column employing the rate-based approach, and using the kinetic and thermodynamic information provided by the computational chemistry study. The same operating conditions were kept in all studied systems; both studies, computational chemistry and process simulation, were found to be a good combination for this particular CO2 absorption problem, especially when there is a lack of kinetic data.