Free water contained in shale reservoirs can influence the enrichment and transportation of shale gas. To accurately assess shale gas adsorption in shale reservoirs and improve recovery, it is crucial to understand the occurrence of gas and water. In this study, the occurrence of methane occupying the organic pores surrounded by free water is investigated using Grand Canonical Monte Carlo/Molecular Dynamics simulations, considering the effects of pressure, temperature and pore size. The center of the model represents methane adsorbed/free within the organic pores, while the regions on either side depict free water. Although water does not significantly penetrate organic pores, pressure, temperature, and pore size have a notable impact on the wettability of water on organic surfaces, resulting in variations in the concave liquid surface morphology. This results in varying degrees of competitive adsorption of water and methane near the carbonyl group. At lower pressures, although the capillary pressure decreases sharply with increasing pore size, the improved water wettability increases the extent of its intrusion along the pore surface, thereby enhancing the competitive adsorption of methane and water. At higher pressures, capillary pressure acts as a resistance, preventing water from invading the organic pores in significant quantities. Due to the weak affinity of organic pores for water, the same phenomenon was observed even after increasing the pore size and temperature to improve water wettability. In addition, high temperatures can lead to more pronounced water intrusion. Finally, it is hypothesized that competitive adsorption of methane and water is more pronounced at shallower burial depths and slightly larger pore sizes. This result is expected to provide insights for the accurate evaluation of gas adsorption in water-bearing shales.
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