Calculation Modeling of Adsorbed and Bulk-Phase Oil Resources Based on Molecular Dynamics Simulations

Summary Nanopores prevalent in shale reservoirs significantly impact shale oil occurrence characteristics due to the strong intermolecular forces between crude oil molecules and the pore walls. Unlike bulk-phase oil, which is more readily recoverable with current technologies, the behavior of oil within these small-scale environments presents unique challenges. This study utilizes molecular dynamics simulations (MDSs) to investigate the characteristics of shale oil in slit nanopores, with the goal of refining a model that estimates the quantities of both bulk and adsorbed oil in shale reservoirs. We constructed models for three types of nanopores—organic graphene, illite, and quartz—using n-hexane (n-C6H14) as a proxy for shale oil. Our analysis reveals that mineral composition significantly influences fluid adsorption capacity, ranked as graphene illite quartz. Unlike prior research, we found that the critical flow pore diameter, which dictates the transition from adsorbed to free-flowing oil, cannot be simplistically equated to the combined thickness of adsorption layers. Specifically, in graphene pores with a diameter of 3.8 nm, the fluid mass density at the pore center still exhibits adsorption layer characteristics, forming up to nine layers. Building on these insights, we revised the shale reservoir resource estimation model to account for adsorption variances across different pore types. Our findings highlight the significant role of adsorbed oil in nanopores within shale reservoirs. Data from the Gulong shale oil block in the Daqing oil field indicate that adsorbed oil constitutes 37.15% of geological reserves, while bulk-phase oil accounts for the remaining 62.85%. This research provides essential data for accurately calculating shale oil reserves in nanopores, which are crucial for the effective exploitation of shale oil reservoirs.