Injection of mixture of shale gases in a nanoscale pore of graphite and their displacement by CO2/N2 gases using molecular dynamics study

We have studied the injection of mixture of shale gases (CH4, C2H6, and C3H8) in a nanoscale pore graphite model using molecular dynamics (MD) simulations. We have also connected the graphite nanopore to the CO2/N2 sources to simulate the process of the displacement of the shale gases. We have also investigated some of the thermodynamics, transport, and structural properties of the system in both injection and displacement processes. Different effects such as the mole fraction and pore size have been also investigated and discussed in this work. We found that the most selectivity (and also recovery) of methane obtains at the methane mole fraction of 0.95 and the distance between the graphene surfaces of 8 nm.