Open Access
ARTICLE
Analysis of CH4 and H2 Adsorption on Heterogeneous Shale Surfaces Using a Molecular Dynamics Approach
Surajudeen Sikiru1,*, Hassan Soleimani2, Amir Rostami1, Mohammed Falalu Hamza1,3, 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 (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 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 H
2). The research findings also indicate that raw shale
has a higher capacity to adsorb CH
4 compared to hydrogen. However, in shale, this difference is negligible.
Keywords
Cite This Article
APA Style
Sikiru, S., Soleimani, H., Rostami, A., Hamza, M.F., Afolabi, L.O. (2024). Analysis of ch<sub>4</sub> and h<sub>2</sub> adsorption on heterogeneous shale surfaces using a molecular dynamics approach. Fluid Dynamics & Materials Processing, 20(1), 31-44. https://doi.org/10.32604/fdmp.2023.029281
Vancouver Style
Sikiru S, Soleimani H, Rostami A, Hamza MF, Afolabi LO. Analysis of ch<sub>4</sub> and h<sub>2</sub> adsorption on heterogeneous shale surfaces using a molecular dynamics approach. Fluid Dyn Mater Proc. 2024;20(1):31-44 https://doi.org/10.32604/fdmp.2023.029281
IEEE Style
S. Sikiru, H. Soleimani, A. Rostami, M.F. Hamza, and L.O. Afolabi "Analysis of CH<sub>4</sub> and H<sub>2</sub> Adsorption on Heterogeneous Shale Surfaces Using a Molecular Dynamics Approach," Fluid Dyn. Mater. Proc., vol. 20, no. 1, pp. 31-44. 2024. https://doi.org/10.32604/fdmp.2023.029281