Diffusion and separation of CH4/N2 in pillared graphene nanomaterials: a molecular dynamics investigation
writer：S. N. Zhou, X. Q. Lu,* Z. H. Wu, D. L Jin, C. Guo, M. H. Wang; S. X.Wei.
keywords：Carbon nanotubes; Porous materials; Microstructure; Diffusion; Simulation and modeling
source：期刊
specific source：Chem. Phys. Lett
Issue time：2016年
Diffusion and separation of CH4/N2 in pillared graphene were investigated by molecular dynamics. The pillared graphene with (6, 6) carbon nanotube (CNT) exhibited the higher diffusion and selectivity of CH4 over N2 than that with (7, 7) CNT due to the cooperative effect of pore topological characteristics and interaction energy. The stronger interaction facilitated CH4 to enter CNT prior to N2, and higher pressure promoted CH4 to pass CNT more easily. The relative concentrations profiles showed that CH4 reached equilibrium state faster than N2 at low pressure. Our results highlight potential use of pillared graphene in gas purification and separation.