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Summary Distribution of alkanes and water in organic pores of shale, referred to as kerogen, is essential information required for the estimation of shale-reservoir oil and gas in place, adsorption of hydrocarbon, and fate of hydraulic-fracture water. A practical modeling approach is presented for the proper description of the kerogen pore systems with different mixed wettability, surface roughness, tortuous paths, and material disorder. Three kerogen models—activated kerogen, kerogen free of activated sites, and graphite-slit pore—with proper surface-oxidized functional groups and high-temperature and pressure maturation are constructed by simulation. Distribution of octane and water in the organic pores of these models is predicted by molecular dynamics (MD) simulation. The results from our studies underscore the need for accurate characterization of kerogen pore systems in terms of the pore morphology, level of surface activation, and pore size. The improved kerogen models constructed to structurally resemble real organic materials have the potential to enable a better understanding of the placement, distribution, and trapping mechanisms of hydraulic-fracture water in shales. We demonstrate that depending on the maturity of the kerogen within organic-rich shales, organic pore systems may have mixed-wet characteristics and may create opportunities for water entrapment. The differences in the uptake of water are shown to be a function of the existence of oxygenated functional groups. In addition, the adsorption characteristics of alkanes in pores characterized by surface roughness are shown to be significantly different from those observed in the graphite-slit pore model. Our results indicate that careful consideration of the pore morphology is merited when estimating hydrocarbons in place with the Langmuir monolayer-adsorption theory.
Hu et al. (Thu,) studied this question.