Molecular dynamics simulation and experimental verification of a biphasic solvent for CO2 capture

Abstract

In the context of solvent-based carbon capture, researchers and industries are often interested in improvements in the efficiency of CO2 capture along with the reduction in the required energy. This study employs molecular dynamics (MD) simulation based on a reax force field and experimental investigation to study the effects and main mechanisms of a mutual amine absorbent including diethylenetriamine (DETA) and diethylethanolamine (DEEA), accompanied by NMP and water co-solvents, on the performance of CO2 capture in a phase change system. The implementation of time-dependent partial radial distribution functions (TD-PRDF, gαβrtm) and coordination number (CN) analyses revealed the significant formation of C-N bonds between carbon (C) derived from CO2 and nitrogen (N) within the solution. The direct relationship between changes in DETA molar ratios and CO2 loading, coupled with examining the catalytic role of DEEA in facilitating CO2 removal through protonation, has been thoroughly studied with MD. The experimental methodology was followed to validate the MD results. The optimum composition, DETA: DEEA: NMP with a molar ratio of 3:2.5:1, as determined through MD simulations exhibitsgαβr|tm = 9.848, CN=0.403 at tm= 1 ns. The stable C-N absorption bond length is calculated to be between 1.7 and 1.77 Å. Experimental results confirm a CO2 loading capacity of 0.93 mol/mol for this composition.