Dynamics of impure CO2 and composite oil in mineral nanopores: Implications for shale oil recovery and gas storage performance

Evaluating the application effectiveness of impure CO2 in shale reservoirs is a prerequisite for reducing CO2 purification costs. Therefore, molecular dynamics simulations were applied to study the influential mechanisms of impurity gases, mineral types and oil components on impure CO2 enhanced oil recovery (impure CO2-EOR) and gas storage (GS). The orientation force between H2S and polar oil components and the strong adsorption of H2S on mineral walls improve the solubility and diffusivity of impure CO2 in shale oil. Moreover, the induction force between H2S and CO2 carry additional CO2 to walls, and the hydrogen bonds formed between H2S and walls further enhance oil-gas competitive adsorption, resulting in more adsorbed oil being stripped and more H2S/CO2 being sequestered. N2 hinders the dissolution of H2S/CO2 into shale oil and the diffusion of desorbed oil towards the center of nanopores. Therefore, the EOR and GS performances in nanopores are positively and negatively correlated with the proportion of H2S and N2 in impure CO2, respectively. Both EOR and GS performances of impure CO2 decrease sequentially in illite, quartz, and kerogen nanopores, because the strong adsorption of shale oil on kerogen walls causes oil molecules to arrange tightly and dissolve in kerogen. It weakens the solubility and diffusivity of impure CO2 in shale oil, and also increases the resistance of impure CO2 to displace adsorbed and dissolved oil. By contrast, illite walls have the weakest adsorption on shale oil and the largest number of hydrogen bonds formed with H2S. The increase of heavy component content further enhances the interaction between oil molecules and the adsorption of shale oil on wall, thereby weakening the effects of various impure CO2-EOR mechanisms.