Pressure-dependent equilibrium molecular simulation of shale gas and its distribution and motion characteristics in organic-rich nano-slit

As an unconventional natural gas resource, shale gas plays a significant role in satisfying increasing global energy demands. Because of the less costs and better repeatability of molecular simulation for nano-scale research, it's becoming a nice way to study the distribution and motion characteristics of shale gas, which is the key to get insights into the nano-scale effects in shale matrix. In this paper, pressure-dependent equilibrium molecular simulation of shale gas in organic-rich nano-slit is conducted, where the gas is divided into clearly defined layers and the structural and motion characteristics of different parts are detailedly analyzed, making systematic observations and descriptions of nano-scale effects happen. By virtue of this, the variation law of shale gas in the nano-slit and the mechanical theory behind it are proposed. Results also reveal the main reason for the roundabout ascension variation of Knudsen layer (KL) thickness, the role of density gullies as lubricant layers to enhance the diffusion in adsorption layers, the evidence of the role of gas-gas interactions in controlling molecular motion in addition to gas-wall interactions, nano-scale effects on gas movability with pressure from the viewpoint of gas development, etc. The physical phenomena caused by nano-scale effects and their variations with pressure in organic-rich nano-slit have been explicitly clarified, which is expected to be a useful reference for shale gas evaluation and exploitation.