S Mahmood Fatemi - Nuclear Science and Technology Research Institute, Tehran, Iran, Department of Nano Chemistry, School of Chemistry, University of Tehran
M Arabieh - Nuclear Science and Technology Research Institute, Tehran, Iran
H Sepehrian - Nuclear Science and Technology Research Institute, Tehran, Iran
H Khorshidsavar - Department of Energy, Sharif University of Technology, Tehran, Iran

Molecular Sieving phenomena of kr, O2 and N2 gas molecules in the interlayer of Graphene Oxide (GO) havebeen investigated using molecular dynamic simulation. According to the rule of kr radionuclides in nuclear wastemanagement, we considered the kr-85 isotopes in the gas mixture system. Molecular Sieving phenomena of gas moleculesis highly affected by the affinity between the hydrophilic surface of GO and target molecules. The result showed thatamong tested gases, only kr atoms could be sieved. We designed a series of porous graphene as the separation membraneof kr from air components. The selectivity and permeability could be controlled by drilling various nanopores withdifferent shapes and sizes. The simulation results suggested that the pore-7 was more favored to another pore for krseparation.

Molecular Dynamic (MD) simulation , LAMMPS Package , Nanoporous Graphene Oxide , MolecularSieving