A novel non-aqueous tertiary amine system for low energy CO2 capture developed via molecular dynamics simulation

The current technology for capturing CO2 using alkanolamine aqueous solutions is known for its high energy and capital costs. As a result, developing new absorbents for low-energy CO2 removal remains a challenge. An additional activator can promote CO2 absorption performance. However, it is based on experimental screening. In this study, based on molecular dynamic simulation, we have successfully developed a novel and energy-efficient CO2 absorbent by combining N, N-Dimethylethanolamine (DMEA), and ethylene glycol (EG), with different activators, including ethanolamine (MEA), ethylenediamine (EDA), and piperazine (PZ). The addition of these activators significantly enhances the CO2 absorption performance of DMEA-based absorbents. Among them, DMEA-PZ-EG exhibits the maximum CO2 absorption rate and capacity, achieving 6.35 (g-CO2/(kg-soln.·min.)) and 96.5 (g-CO2/kg-soln.), respectively, representing a 230.1 % and 206.35 % improvement over 2M DMEA-EG absorbent. Moreover, compared to a 30 wt% MEA solution, the energy consumption of DMEA-based absorbents is reduced by 33.93–51.56 %. The reaction products were characterized using various spectroscopic techniques, including Attenuated Total Reflectance Fourier Transform Infrared spectroscopy (ATR-FTIR), and 1D and 2D Nuclear Magnetic Resonance spectroscopy (1H and 13C NMR). The NMR results confirmed that DMEA becomes protonated after CO2 absorption in the DMEA-EG mixture. The deprotonation of EG promote its reaction with CO2, resulting in the forming of EG carbonates. This assumption has been confirmed by the IR spectrum. Furthermore, the effect of activators on CO2 absorption has been analysed at the molecular level through molecular dynamics simulation and a new method is proposed to predict the CO2 absorption performance of non-aqueous solvents. Using non-aqueous DMEA absorbents presents a promising approach for improving CO2 capture efficiency, reducing energy consumption, and facilitating regeneration.