In a recent pilot test of cyclic gas injection (huff ‘n’ puff) in a Permian shale reservoir, excessive water product was observed, the reason for which remains unclear. In this work, we analyze the mechanisms of gas huff ‘n’ puff processes using molecular dynamics (MD) simulations and explain the reason for the high water-cut phenomenon. We aim to investigate the hydrocarbon-water-rock interactions during the gas injection as well as production within a shale rock in the pore scale. To mimic the heterogeneous pore structure of the shale rock, we have designed a pore system, including a bulk pore, a pore throat, and a dead-end pore. We simulate the distribution of different fluids during the initial equilibrium stage, the primary depletion stage, and the huff ’n’ puff stage. The results show that an excessive amount of water is trapped by the condensation mechanism in the larger pores during the primary depletion stage. The water is then recovered with the injection of working (lean) gases. Moreover, we have analyzed the effect of different injection gases (IGs) and found that carbon dioxide (CO2) yields a higher water cut compared with methane (C1). Moreover, our findings have revealed the trapping mechanisms of hydrocarbon-water mixtures in shale rocks and have highlighted the impacts of pore structures on the recovery of shale reservoirs. As such, we have provided a potential explanation of the observed phenomenon.

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