Molecular Simulation of Methane Adsorption Capacity of Matrix Components of Shale

Abstract

Shale gas occurs mainly as adsorption and free gas. Among them, whether the adsorbed gas can be gradually desorbed or not is a major cause of stable and high yield. The matrix component is the main factor affecting the adsorption capacity of shale. In this paper, by simulation software named Materials Studio (MS), using Molecular Dynamics Simulation and Monte Carlo Simulation, the adsorption capacity of different matrix components under specific conditions is studied and the four models: relative concentration model, diffusion coefficient model, saturated adsorption capacity model and isosteric heat of adsorption model, are built. The simulation models show that the mineral matrix has a significant impact on the adsorption of methane molecules in shale: kerogen I > smectite > chlorite > illite > quartz. Kerogen I has the strongest adsorption capacity with high-density thick layer adsorption. Under the temperature (369.97 K) and the formation pressure (28.07 MPa) and under the condition of 6.0 nm in the cylindrical hole, excess adsorption amount of kerogen I is 13.418%, the diffusion coefficient is only 0.046 Å2/ps, saturated adsorption amount is 3.060 cm3/g, and the amount of adsorption heat is 9.598 kJ/mol. As the adsorption force on the pore wall is not as strong as the interaction repulsion force between adsorbents within a short distance, the clay minerals all have 2~4 layers of narrow layer and low-density adsorption. The adsorption thickness of the single layer is inversely proportional to its adsorption capacity, and the adsorption capacity is positively correlated with the opportunity of exposing oxygen atoms to form hydrogen bonds. Quartz has no obvious adsorption potential for methane molecules. This study is conducive to the quantitative evaluation of shale gas adsorption capacity, selection of favorable blocks and advantageous zones of shale gas reservoirs, and the improvement of development efficiency.