Assessment of novel solvent system for CO2 capture applications

Abstract

Based on the faster absorption kinetics of primary or secondary amines and the lower regenerating potential of tertiary amines, mixed amine solvents are being examined as a viable choice for CO2 capture. The critical parameters in the CO2 absorption process are the solubility of the solvent and the reaction kinetics of amine with CO2. Hence, the current work seeks to address these critical parameters by investigating the diffusivity and intermolecular interaction intensity of amines. In this regard, various secondary and tertiary amines (2EAE-TMPAD, 2EAE-DEAB, 2EAE-1DMA2P, 2MAE-2DMAE, 2EAE-2DMAE, and DMCA-MCA) are suggested as a mixed solvent. Molecular dynamic simulation is employed in the Material Studio program. The diffusivity and intermolecular interaction intensity results are interpreted by mean square displacement and radial distribution function analysis, respectively. The findings of current research demonstrate that 2EAE-TMPAD has the highest diffusion rate as compared to other blends. The order of diffusion rate in the blended amines system is 2EAE-TMPAD > 2EAE-DEAB > 2EAE-1DMA2P > 2MAE-2DMAE > 2EAE-2DMAE. The screening of the DMCA-MCA blended system shows that 10 %DMCA-20 %MCA has higher interaction strength than that of other concentrations. Furthermore, the diffusion coefficient of the DMCA-MCA blend is 0.61E-9 m2/s at 313 K, which agrees well with the experimental studies. The findings described in this paper are useful for evaluating the optimal hydrodynamics of fluid flow inside the absorption column and designing the column height, considering kinetics and mass transfer data.