Research on the Adsorption Characteristics of Shale Gas in Different Types of Kerogen

To investigate the methane adsorption characteristics in different types of kerogen, microscopic models for three kerogen types—sapropelic (Type I), mixed (Type II), and humic (Type III)—were developed in this paper based on the paradigm diagram. Using Materials Studio 2020 software, a combination of molecular dynamics and Monte Carlo adsorption simulations was employed to examine the kerogen from the molecular structure to the cellular structure, with an analysis rooted in thermodynamic theory. The results indicated that the elemental composition of kerogen significantly influenced both the heat of adsorption and the adsorption position, with sulfur (S) having the greatest effect. Specifically, the C-S bond shifted the methane adsorption position horizontally by 0.861 Å and increased the adsorption energy by 1.418 kJ. Among the three types of kerogen crystals, a relationship was observed among the adsorption amount, limiting adsorption energy, and specific adsorption energy, with Type I < Type II < Type III. Additionally, the limiting adsorption energy was greater than the specific adsorption energy. The limiting adsorption energy of Type Ⅲ was only 28.436 kJ/mol, which indicates that methane is physically adsorbed in the kerogen. Regarding the diffusion coefficient, the value of 0.0464 Å2/Ps in the micropores of Type I kerogen was significantly higher than that in Types II and III, though it was much smaller than the diffusion coefficient observed in the macropores. Additionally, adsorption causes volumetric and effective pore volume expansion in kerogen crystals, which occurs in two phases: slow expansion and rapid expansion. Higher types of kerogen require a larger adsorption volume to reach the rapid expansion phase and expand more quickly. However, during the early stage of adsorption, the expansion rate is extremely low, and even a slight shrinkage may occur. Therefore, in shale gas extraction, it is crucial to design the extraction strategy based on the content and adsorption characteristics of the three kerogen types in order to enhance shale gas production and improve extraction efficiency.