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Computation 2015, 3(4), 687-700;

Molecular Simulation of Shale Gas Adsorption and Diffusion in Clay Nanopores

School of Petroleum Engineering, China University of Petroleum, Qingdao, Shandong 266580, China
Author to whom correspondence should be addressed.
Academic Editors: Qinjun Kang and Li Chen
Received: 24 August 2015 / Revised: 7 December 2015 / Accepted: 8 December 2015 / Published: 11 December 2015
(This article belongs to the Special Issue Advances in Modeling Flow and Transport in Porous Media)
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The present work aims to study the adsorption behavior and dynamical properties of CH4 in clay slit pore with or without cation exchange structures at sizes of 1.0 nm–4.0 nm using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) methods. The adsorption isotherms of CH4 have been investigated by GCMC simulations at different temperatures and various pore sizes. In the montmorillonite (MMT) clays without a cation exchange structure, from the density profile, we find the molecules preferentially adsorb onto the surface, and only an obvious single layer was observed. The general trend within slit pores is that with increasing pore width, the adsorbed amount will increase. However, the larger pores exhibit lower excess density and the smaller pores exhibit higher excess density. The preloaded water will reduce CH4 sorption. The in plane self-diffusion coefficient of CH4 which is investigated by MD simulations combined with Einstein fluid equation increases rapidly with the pore size increasing at low pressure. Under these given conditions, the effect of temperature has little influence on the in-plane self-diffusion coefficient. In the MMT clays with cation exchange structure, cation exchange has little effect on CH4 adsorption and self-diffusion. View Full-Text
Keywords: methane; clay; adsorption; molecular simulation; diffusivity methane; clay; adsorption; molecular simulation; diffusivity

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Sui, H.; Yao, J.; Zhang, L. Molecular Simulation of Shale Gas Adsorption and Diffusion in Clay Nanopores. Computation 2015, 3, 687-700.

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