The impact of pore structure and adsorption behavior on kerogen tortuosity

Diffusion tortuosity is an important microstructural parameter for computing effective gas transport coefficients in porous media. In this study, a realistic kerogen structure was built to quantitatively establish a clear understanding of the adsorption impact on diffusion tortuosity in the organic materials of shale. A molecular simulation study was employed to reconstruct a Type II-D kerogen model on a computational platform. A structure of five kerogen macromolecules was obtained through a series of NVT - NPT ensembles. There was a thorough characterization of the porosity and pore size distribution of the final structure. A grand canonical Monte Carlo method was used to compute the adsorption of methane for a pressure range up to 40 MPa. Freundlich and Langmuir models were employed to further parameterize the adsorption capacity. A molecular dynamics diffusion study was performed on the kerogen-adsorbed molecule configurations to obtain the effective diffusion, which was then used to estimate the tortuosity. Methane molecules follow tortuous pathways of diffusion, imposed by the heterogeneity and confinement of kerogen. The tortuosity is further impacted by the adsorption effect. Kerogen-methane interactions increase this tortuosity by a factor as high as 3.6 compared to an adsorption-corrected tortuosity.

Automated summary

Diffusion tortuosity is an important parameter for calculating effective gas transport coefficients in porous media. This study used molecular simulation to build a realistic kerogen structure and investigate the impact of adsorption on diffusion tortuosity in organic shale materials. The results showed that methane molecules follow tortuous pathways in kerogen, and the adsorption effect further increases the tortuosity.