Prediction of CO2 absorption in aqueous 1DMA2P solutions using thermodynamics and molecular dynamic simulations

Abstract This study employs thermodynamic methods and molecular dynamics simulations to predict the CO 2 absorption capacity, reaction free energies, and densities in aqueous solutions of 1‐dimethylamino‐2‐propanol (1DMA2P). By combining quantum chemical calculations and classical molecular dynamics with optimized force field parameters, the model accurately predicts solution densities, pH values, and CO 2 absorption properties. The results show significant non‐ideal behavior in 1DMA2P solutions during CO 2 absorption, demonstrating the reliability of the developed model for predicting reaction equilibria and absorption performance, thus providing theoretical support for carbon capture technologies.