Analysis of CH4 and H2 Adsorption on Heterogeneous Shale Surfaces Using a Molecular Dynamics Approach
Surajudeen Sikiru, Hassan Soleimani, Amir Rostami, Mohammed Falalu Hamza, Lukmon Owolabi Afolabi
FDMP-Fluid Dynamics & Materials Processing, Vol.20, No.1, pp. 31-44, 2024, DOI:10.32604/fdmp.2023.029281
（This article belongs to the Special Issue:
Advance and Prospect of Hydrogen Production, Distribution and Storage for Clean Energy Production)
Abstract 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 (CH
4), and hydrogen (H
2) on heterogeneous shale surface models
of Kaolinite, Orthoclase, Muscovite, Mica, C
60, and Butane has been simulated in the frame of a molecular
dynamic’s numerical technique. The
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