Effect of moisture content on methane diffusion in kaolinite by molecular dynamics simulations
by Bin Zhang; Guanxian Kang; Xiaoyu Zhang; Tianhe Kang
International Journal of Oil, Gas and Coal Technology (IJOGCT), Vol. 26, No. 1, 2021

Abstract: The diffusion behaviours of methane in kaolinite with water contents ranging from 0-5 wt% are analysed by molecular dynamics (MD) simulations. The results indicate that methane molecules can jump between adjacent holes in the kaolinite matrix. The methane diffusion coefficient is very low (3.28 × 10⁻⁹ m²/s) and linearly increases with the increasing moisture content. As the moisture content decreases, the value of the first RDF peak between methane and oxygen is larger, indicating that with a lower moisture content, the interaction energy between methane and oxygen in kaolinite is stronger. The interaction between methane and water linearly increases with the moisture content; by contrast, the interaction energy between kaolinite and water and between kaolinite and methane linearly decreases with the increasing moisture content. The diffusion of methane molecules adsorbed on the surfaces can also be accelerated by the fast diffusion of water molecules in the middle interlayer nanopores of the kaolinite. [Received: May 12, 2019; Accepted: September 17, 2019]

Online publication date: Fri, 18-Dec-2020

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