▎ 摘　　要

The adsorption of sulfur dioxide (SO2), nitrogen (N-2) and mixtures of both on carbon nanotubes (CNTs) and graphene was studied by molecular dynamic simulation. Experimental results from gravimetric adsorption of SO2 and N-2 on CNTs are compared to simulated data. CNTs with a rigid and a flexible model and the diameters 1.48 and 2.69 nm were simulated. For graphene, SO2 and N-2 rigid models were applied. Besides the CNT diameters, different system temperatures, compositions of SO2/N-2 mixtures were considered for selected cases of CNTs and graphene. By examining the local SO2 and N-2 densities on the CNTs and graphene, adsorption could be observed. SO2 shows an enhanced adsorption compared to N-2 on both CNTs and graphene. By varying the starting configurations of the simulation, different system pressures could be achieved, which allowed the determination of adsorption isotherms at different temperatures.