Molecular dynamics simulations of methane adsorption and displacement from graphenylene shale reservoir nanochannels

Methane is the main component of shale gas and is adsorbed in shale pores. Methane adsorption not only affects the estimation of shale gas reserves but also reduces extraction efficiency. Therefore, investigating the behavior of methane adsorption in shale reservoirs is important for evaluating shale gas resources, as well as understanding its desorption and displacement from the nanochannels of shale gas reservoirs. In this research, molecular dynamics simulations were used to investigate the adsorption behavior of methane gas in organic shale pores made of graphenylene, followed by its displacement by CO2 and N2 injection gases. The effects of pore size, pressure, and temperature on adsorption were examined. It was observed that increasing the pore size at a constant pressure led to a decrease in the density of adsorbed methane molecules near the pore surface, while a stable free phase with constant density formed in the central region of the nanopore. Moreover, adsorption increased with increasing pressure, and at pressures ranging from 0 to 3 MPa, 15 and 20 Å pores exhibited lower methane adsorption compared to other pores. The amount of adsorption decreased with increasing temperature, and the observed adsorption isotherm followed the Langmuir adsorption isotherm. The mechanism of methane displacement by the two injected gases differed. Carbon dioxide filled both vacant adsorption sites and directly replaced the adsorbed methane. On the other hand, nitrogen only adsorbed onto the vacant sites and, by reducing the partial pressure of methane, facilitated the displacement of methane.