Molecular dynamic and first principles simulations on the gas separation performance of porous graphene membrane
Paper ID : 1397-MST2015-FULL
1somaye esfandiarpoor *, 2masuod darvish ganji, 2mostafa fazli
we designed some models of porous graphene with different functional groups and place each two layer in exact distance (30Å) from each other for separating CO2/H2 gases. we investigated the selectivity and permeability of gas molecules by drilling various nanopores with different sizes and functional groups. We explore the mechanism of H2 and CO2 molecules permeating through double layergraphene.We utilizes the ReaxFF force field to consider the bond forming/breaking which plays an important role in system under study. To evaluate the validity of our work, we compared our molecular mechanic results with quantum mechanical calculations at DFT level of theory.It observed that the energy barrier for CO2 and H2 to pass through pore10C, have small values. After H modification the CO2 energy barrier decrease deeply that it means CO2 gets easier to penetrate through the H modified pore edge.TheH-functionalized pore edges can deeply increase the selectivity of the membrane.Our study shows that H-functionalized porous graphene, can effectively use for selective gas separation.
porous graphene membrane, molecular dynamic simulation
Status : Paper Accepted (Poster Presentation)