The Impact of Kerogen Structure on Shale Permeability: Coupled Molecular Diffusion and Geomechanical Behavior Study

The advancements in production technologies have unlocked tremendous reserves of natural gas in shale formations. The ability to describe shale matrix dynamics during the production span is, however, at infancy stages. The complex mineralogy and the multiscale nature of shales require transport models beyond the classical Darcian framework. Shales primarily consist of clays, quartz, calcite, and some fragments of organic matters known as kerogen. The latter can be envisioned as naturally occurring nanoporous media where diffusion is believed to be the predominant transport mechanism. Moreover, kerogen exhibits different geo-mechanical behavior than typical clastic sedimentary rocks. Hence, kerogen responds to changes in the stress field differently during the production span and ultimately influences the transport. It is our aim in this paper to delineate the transport and geo-mechanical aspects of kerogen through molecular-based assessments. Realistic kerogen structures at some ranges of density were recreated on a computational platform for thorough investigations. The structures were analyzed for porosity, pore size distribution, and mechanical properties such as bulk modulus, shear modulus, Young's modulus, and Poisson ratio. The adsorption alongside self-diffusion calculations were performed on the configurations. Moreover, the assessment of diffusivity was linked to pore compressibility to address the impact of effective stress changes on the transport throughout typical production span. An effective diffusion model for kerogen was proposed, validated with molecular simulation data in the literature, and compared with the MD diffusion data of this study. The results revealed critical dependency of pore size distribution, and porosity on the effective stress, which severely alters the diffusive permeability. This work provides a novel methodology for linking kerogen microscale intricacies to some fundamental transport and mechanical properties to better describe the transport of natural gas from kerogen.