Molecular Simulation Study on Methane Adsorption in Amorphous Shale Structure

Gas adsorption in the porous shale matrix is critical for gas-in-place (GIP) evaluation and exploration. Adsorption investigations benefit significantly from use of molecular simulation. However, modelling a realistic topology remains constraint, there need to study behaviour using models containing both organic inorganic nanopores. Most simulations single component, either kerogen (organic composition) quartz or clay (inorganic composition), represent surface. In this work, dynamic (MD) grand conical Monte Carlo (GCMC) were utilised provide insight into methane behaviour. Amorphous structures composed constructed. The content was varied replicate with 2 wt.% 5 Total Organic Carbon (TOC) nm pore size. simulated densities showed consistent values actual Montney, Antrim, Eagle Ford formations, 2.52 g/cm3 2.44 g/cm3, respectively. Average Error Analysis (ARE) used assess applicability proposed amorphous model laboratory isotherm measurements shale. ARE function that shows good agreement experimental all Barnett samples an average 5.0% error slightly higher Haynesville 8.0% error. differences between measurement simulation resulted packing, shales have more minerals than model.