A Molecular Dynamics Simulation on the Methane Adsorption in Nanopores of Shale

Gas adsorption in nanoscale pores is one of the key theoretical bases for shale gas development. However, the influence mechanisms of gas adsorption capacity and the second adsorption layer in nanoscale pores are very complex, and are difficult to directly observe by using traditional experimental methods. Therefore, multilayer graphene is used to model the nanopores in a shale reservoir, and the molecular dynamics method is carried out to study the adsorption dynamics of methane molecules. The results show that the adsorption density of methane molecules is inversely proportional to the temperature and pore size, and it positively correlates to the graphene layer number and pressure. The smaller adsorption region will reach the adsorption equilibrium state earlier, and the adsorption layer thickness is smaller. When the pore size is larger than 1.7 nm, the single-layer adsorption becomes double-layer adsorption of methane molecules. The peak of the second adsorption layer depends on the pressure and temperature, while the position of the second adsorption layer depends on the pore size. The present work is useful for understanding the dynamics mechanism of gas molecules in a nanoscale confined space, and may provide a theoretical basis for the development of unconventional natural gas.