Insights into interactions and microscopic behavior of shale gas in organic−rich nano−slits by molecular simulation

Shale gas is a potential substitute for the gradually depleted conventional oil and gas resources. Since studies on microscopic behavior of shale gas in nano−slits and the exact mechanical mechanisms behind it are still in urgent demand, this paper uses the model of graphite layers to describe microscopic details of shale gas occurrence behavior in organic−rich nano−slits from the viewpoint of molecular interactions by molecular simulation. “Dual adsorption mechanisms” and the consistency theory of gas distributions affected by wall effects under the condition of no overlapped wall force field are proposed to clarify the formation mechanisms of shale gas in the nano−slits. Results also show the critical channel width for all gases to be affected by the nano−scale effects is between 1 and 2 nm, and the regions (counted from the gas zone) for overlapped wall force field in 0.5 and 1 nm slits are about 0.32 and 0.42 nm, respectively. Furthermore, the effects of overlapped wall forces, channel size and pressure variations on gas aggregation and its movability etc., interaction mechanisms inside the nano−slits and their causalities, the development enlightenment for Knudsen layer (KL) and the whole gas have been explicitly depicted and clarified, which is expected to be a useful reference not only for shale gas evaluation and exploitation, but also for widespread research of gas occurrence phenomena in carbon−based materials in the field of industry.