Self-diffusion coefficients of amines, a molecular dynamics study

Diffusion coefficients of amines are crucial during the modeling and the designing stages of industrial processes such as CO2 capture and gas sweetening. Nevertheless, experimental data are really scarce, and only few simulation studies have been reported. In this work, molecular dynamics simulations leading to estimate the self-diffusion coefficients for several amines have been performed at temperatures and pressures characteristic for the CO2...