Analysis of CH4 and H2 Adsorption on Heterogeneous Shale Surfaces Using a Molecular Dynamics Approach

Determining the adsorption of shale gas on complex surfaces remains a challenge in molecular simulation studies. Difficulties essentially stem from the need to create a realistic shale structure model in terms of mineral heterogeneity and multiplicity. Moreover, precise characterization of the competitive adsorption of hydrogen and methane in shale generally requires the experimental determination of the related adsorptive capacity. In this study, the adsorption of adsorbates, methane (CH4), and hydrogen (H2) on heterogeneous shale surface models of Kaolinite, Orthoclase, Muscovite, Mica, C60, and Butane has been simulated in the frame of a molecular dynamic�s numerical technique. The results show that these behaviors are influenced by pressure and potential energy. On increasing the pressure from 500 to 2000 psi, the sorption effect for CH4 significantly increases but shows a decline at a certain stage (if compared to H2). The research findings also indicate that raw shale has a higher capacity to adsorb CH4 compared to hydrogen. However, in shale, this difference is negligible. © (2024), (Tech Science Press). All Rights Reserved.