Open Access

ARTICLE

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

by Surajudeen Sikiru^1,*, Hassan Soleimani², Amir Rostami¹, Mohammed Falalu Hamza^1,3, Lukmon Owolabi Afolabi⁴

1 Centre of Subsurface Imaging (CSI), Universiti Teknologi PETRONAS, Tronoh, Perak, Malaysia
2 Department of Geosciences, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, Tronoh, Perak, Malaysia
3 Department of Pure & Industrial Chemistry, Faculty of Physical Sciences, Bayero University Kano, Kano, Nigeria
4 Department of Mechanical Engineering, Engineering Institute of Technology, Melbourne Campus Victoria, Melbourne, Australia

* Corresponding Author: Surajudeen Sikiru. Email:

(This article belongs to the Special Issue: Advance and Prospect of Hydrogen Production, Distribution and Storage for Clean Energy Production)

Fluid Dynamics & Materials Processing 2024, 20(1), 31-44. https://doi.org/10.32604/fdmp.2023.029281

Received 10 February 2023; Accepted 24 July 2023; Issue published 08 November 2023

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 (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.

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Keywords

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