(192s) Aerosol Formation in Post Combustion CO2 Capture Columns – Molecular Dynamic Simulation

The significant amount of solvent is lost due to the aerosol formation in the post combustion CO2 capture columns. The present work investigates the intermolecular interactions between CO₂ and Mono Ethanol Amine (MEA) and cluster formation in the gaseous phase, that contribute to the aerosol fromation. Molecular Dynamics (MD) simulation in GROMACS was conducted to compute cluster number and size. The Radial Distribution Function (RDF) analysis was done to observe the distribution of the carbon atoms inside the system. In addition, the force field parameters of pure CO₂ and MEA systems were examined by verifying densities and self-diffusion coefficients. Three cases were considered: 1, 10 and 25 molecules of MEA with 1081 molecules of CO2. The cluster analysis shows the formation of the one big cluster with MEA and CO2 inside and few CO2 molecules moving around the cluster. It is observed that addition of more amine molecules to the system will significantly influence the cluster formation. In the RDF analysis, increased intensity of C..C (of MEA) correlation in the mixture system indicates the presence of the cluster. The importance of this research is that it opens the roots for modeling aerosol formation in the absorption columns. This work is being continued to include air, water and other compounds in the system.