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Gas diffusion plays a key role in CO 2-enhanced recovery of coal bed methane (ECBM), where more than one types of gases coexist and multicomponent gas diffusion occurs. Such process is now usually described by non-coupled two-component gas diffusion equations which exclude the interactions between gases. Self-diffusion and mutual diffusion of CO 2-CH 4 mixture are investigated through molecular simulation for the first time. The self-diffusion coefficients of CO 2 and CH 4 decrease with gas concentration but increase with temperature. The mutual diffusion coefficients of binary gas mixture of CO 2-CH 4 in coal are computed through Maxwell-Stefan diffusion theory. A 2D diffusivity matrix |D| (with diagonal element D i and non-diagonal element D ij) is obtained to depict the mutual diffusion of the gas mixture. It is found that CO 2 (CH 4) diffusion is coupled with CH 4 (CO 2). The diffusion coupling strength of CO 2 and CH 4 decreases with increasing gas

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Montmorillonite (MMT) constitutes most of fine-grained sedimentary rock, such as shale, mudstone, and siltstone. It is also applied in underground storage of carbon dioxide, petroleum drilling engineering, and material engineering. Although adsorption and mechanical behavior in MMT−H 2 O−CO 2 is widely studied, little is known about interplay between them. In this work, we have investigated the interplay between mechanical behavior and adsorption in MMT with different proportion of H 2 O and CO 2 content under super critical condition by molecular dynamic (MD) method. With respect to the calculated results, adsorption of H 2 O and CO 2 can diminish stiffness of MMT. Meanwhile, diffusion of H 2 O and CO 2 weakens because of stronger constrains deriving from geometry structure and hydrogen bond as the system undergoing compression test. Moreover, motion of H 2 O is restrained by CO 2 molecules as self-diffusion coefficient decrease with the increase of CO 2 . Hydrated MMT is more sensitive to deformation vertical to clay sheet which is confirmed by comparing changing tend of potential energy and stress. Process of adsorption can yield the stiffness of MMT structures while compression loading can slow down diffusion motions of adsobates. This impact we have revealed here is meaningful to understand mechanical properties of swelling MMT.

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Storing CO2 in underground saline aquifers is an important way to reduce CO2 emission in atmosphere, where gas/fluid diffusion in clay plays a key role in CO2 leakage and migration. Various diffusivities, self-diffusivity, Maxwell–Stefan (M–S) diffusivity and Fick diffusivity, in clay interlayer are investigated by molecular dynamics (MD). Self-diffusivity varies with CO2 concentration, and reaches the maximum value at 2 molecules/unit-cell. High fluid concentration leads to clay swelling, thereby increasing self-diffusivity. However, the fractional free volume of clay explains the trend of CO2 self-diffusivity, which does not decrease with CO2 concentration monotonously but reaches the maximum when CO2 concentration reaches 2. Displacement distribution of CO2 molecules is analysed to explore the microscopic diffusion mechanism, which is characterised by logarithmic normal distribution. The mean value of such distribution further explains the self-diffusivity dependence on CO2 concentration. M–S and Fick diffusivities of CO2 are calculated by MD for the first time, both of which increase with increasing CO2 and H2O concentration and temperature. Based on self-diffusivity and M–S diffusivity, a quantity representing the coupling strength between CO2 molecules is presented; it increases firstly with CO2 concentration but begins to decrease when CO2 concentration is beyond 2.

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