@Article{fdmp.2023.029281,
AUTHOR = {Surajudeen Sikiru, Hassan Soleimani, Amir Rostami, Mohammed Falalu Hamza, Lukmon Owolabi Afolabi},
TITLE = {Analysis of CH<sub>4</sub> and H<sub>2</sub> Adsorption on Heterogeneous Shale Surfaces Using a Molecular Dynamics Approach},
JOURNAL = {Fluid Dynamics \& Materials Processing},
VOLUME = {20},
YEAR = {2024},
NUMBER = {1},
PAGES = {31--44},
URL = {http://www.techscience.com/fdmp/v20n1/54537},
ISSN = {1555-2578},
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<sub>4</sub>), and hydrogen (H<sub>2</sub>) on heterogeneous shale surface models
of Kaolinite, Orthoclase, Muscovite, Mica, C<sub>60</sub>, 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<sub>2</sub>). The research findings also indicate that raw shale
has a higher capacity to adsorb CH<sub>4</sub> compared to hydrogen. However, in shale, this difference is negligible.},
DOI = {10.32604/fdmp.2023.029281}
}