Evaluation of porous graphene membrane performance in H2/N2 separation: MD simulation study

In this study the porous graphene membrane used as the separation membrane of H2/N2.The selectivity and permeability could be controlled by pressure and temperature. Also, drilling various nanopores with different shapes and sizes effects on membrane performance. The mechanisms of hydrogen and nitrogen to permeate through the porous graphene are different. The reason is that the van der Waals interactions with the graphene membrane make the nitrogen molecules accumulate on the surface of graphene. When the pressure gradient further increases, the flow of hydrogen molecules exhibits the linear dependence on the permeance, while there is no obvious correlation between the flow of nitrogen molecules and pressure. After the modeling study with Molecular Dynamic (MD) method and gaining the optimum conditions, According to the results, H2/N2 selectivity increases with increasing of pressure and the best selectivity was gained in pressure and temperature, 10 (bar) and 300 (K) respectively and the best selectivity obtained about 21 for H2/N2.

کلیدواژه ها:

Graphene ، Hydrogen separation ، MD simulation