Evaluation of CO₂ absorption performance by molecular dynamic simulation for mixed secondary and tertiary amines

CO₂ emission to the atmosphere is the most prominent cause of climate change and a major risk to environmental health. Although several techniques are very promising to reduce the CO₂ emission from central emission points, the CO₂ absorption by amines remains the most mature and reliable technology. Yet, there is more potential to improve absorption performance by choosing suitable solvents. Thus, the present research is intended to explore a better solvent combination for CO₂ absorption by adopting the amine absorption process using molecular dynamic simulation. The study is designed to compare the intermolecular interactions of N[sbnd]C and N[sbnd]H bond between single 2EAE, DMAE (or 2DMAE), and blended solvent, i.e., 2EAE/PZ, 2DMAE/PZ with carbon dioxide and water and then to catch the effect of piperazine on these amines. The molecular dynamic simulations were performed by using the Material Studio application. The solvent concentration, 30 wt% under the condition of 313 K temperature at 0.1 MPa pressure, was taken for solvent systems. The results were interpreted by the Radial Distribution Function analysis. It was found that the blend of secondary and tertiary amines with piperazine 2EAE/PZ, DMAE/PZ reflect higher intermolecular interaction with CO₂ as compared to single DMAE & 2EAE. This finding shows that piperazine acts as a promoter on 2EAE and 2DMAE when interacting with CO₂.