Adsorption behaviors of shale oil in kerogen slit by molecular simulation

Shale oil is widely distributed in organic nanopores, while kerogen plays a complex and key role for adsorption behavior of shale oil, and thus it is crucial to identify the associated storage mechanisms. In this paper, molecular dynamic (MD) simulation had been performed to quantify the adsorption behavior of shale oil in kerogen slits. Both the distribution of shale oil properties and potential of the mean force (PMF) were used to identify the interaction mechanisms between the light and heavy components respectively represented by methane and asphaltene. We also examined the effects of different temperatures and apertures on the adsorption behavior. Owning to the extremely strong adsorption capacity between the asphaltene and kerogen, the adsorbed asphaltene layers reduce the slit width, preventing the light components from adsorbing on the kerogen slits due to the energy barrier formed by heavy components. It is found that, with an increase in temperature, the distribution of hydrocarbons performs more homogeneously. In addition, the adsorption quantity of medium components displays a reduction in kerogen slit, while the heavy component shows a rising as its greater competitiveness, suggesting that the medium components are the most potential fraction in thermal exploitation, and the light components keep a steady quantity with the combined action of medium and heavy components. The small slit (aperture <2nm) can be blocked by asphaltene molecules, and the adsorption density of hydrocarbons reaches the maximum at 2 nm aperture.