Nanoporous Graphene Materials as Separator of I-129 Gas Radionuclides from Air

We investigated the permeability and selectivity of graphene sheets with designed subnanometer pores using moleculardynamic simulation. Three di-atomic gases (I2, N2 & O2) were considered in the simulation box in which different poressize were modeled on graphene sheet. The separation of Iodine-129 gas radionuclides sequestration is an important aspectin nuclear waste management. The results showed no molecule passes throw the membrane in the pore-7, which it is incontrast to the pore-12 case. Furthermore, the pore-10 is more favored for I2 separation. Using force leads to an increasein the overall I2 separation at pore-10 size case. As a whole, the results of current MD simulations suggest the pore-10 ofporous graphene membrane for selective separation of I2 from air.

کلیدواژه ها:

Molecular Dynamic (MD) simulation ، LAMMPS Package ، Porous Graphene Sheets ، Separation ، Diffusion Coefficients