Molecular simulation of shale gas adsorption and diffusion in inorganic nanopores

We studied the structural and dynamical properties of methane and ethane in montmorillonite (MMT) slit pore of sizes 10, 20 and 30 angstrom using grand canonical Monte Carlo and classical molecular dynamics (MD) simulations. The isotherm, at 298.15K, is generated for pressures up to 60bar. The molecules preferentially adsorb at the surface as indicated by the density profile. In case of methane, we observe only a single layer, at the pore wall, whose density increases with increasing pressure. However, ethane also displays a second layer, though of low density in case of pore widths 20 and 30 angstrom. In-plane self-diffusion coefficient, D-||, of methane and ethane is of the order of 10(-6)m(2)/s. At low pressure, D-|| increases significantly with the pore size. However, D-|| decreases rapidly with increasing pressure. Furthermore, the effect of pore size on D-|| diminishes at high pressure. Ideal adsorbed solution theory is used to understand the adsorption behaviour of the binary mixture of methane (80%) and ethane (20%) at 298.15K. Furthermore, we calculate the selectivity of the gases at various pressures of the mixture, and found high selectivity for ethane in MMT pores. However, selectivity of ethane decreases with increase in pressure or pore size.