“…The versatility of MD simulations has been proven in literature for computing the self-diffusivity of CO 2 in various solvents, such as aqueous alkanolamine solutions, 77,78,183 ionic liquids, 184,185 and deep eutectic solvents. 186,187 MD simulation is a powerful method for the computation of diffusion coefficients of CO 2 in H 2 O that can compliment experimental measurements and provide useful insight into the physical mechanisms governing diffusion at the nanoscale.…”