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

This study employs thermodynamic methods and molecular dynamics simulations to predict the CO₂ 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 CO₂ absorption properties. The results show significant non-ideal behavior in 1DMA2P solutions during CO₂ absorption, demonstrating the reliability of the developed model for predicting reaction equilibria and absorption performance, thus providing theoretical support for carbon capture technologies.