Diffusion behavior of the model diesel components in different polymer membranes by molecular dynamic simulation

▸ We aimed to achieve the selective separation of model diesel components by films. ▸ The diffusion coefficients of DBT and MNA in two different systems were calculated. ▸ The MD method was accurate by comparing the simulation with experimental results. ▸ PVC film improved the selectivity which was beneficial to diesel desulfurization. ▸ The micro diffusion mechanism was researched by analyzing three critical factors.