Molecular dynamics simulation of surfactant induced wettability alteration of shale reservoirs

Shale oil has recently received considerable attention as a promising energy source due to its substantial reserves. However, the recovery of shale oil presents numerous challenges due to the low-porosity and low-permeability characteristics of shale reservoirs. To tackle this challenge, the introduction of surfactants capable of modifying wettability has been employed to enhance shale oil recovery. In this study, we perform molecular dynamics simulations to investigate the influence of surfactants on the alteration of wettability in shale reservoirs. Firstly, surfaces of kaolinite, graphene, and kerogen are constructed to represent the inorganic and organic constituents of shale reservoirs. The impact and underlying mechanisms of two types of ionic surfactants, namely, the anionic surfactant sodium dodecylbenzene sulfonate (SDBS) and cationic surfactant dodecyltrimethylammonium bromide (DTAB), on the wettability between oil droplets and surfaces are investigated. The wettability are analyzed from different aspects, including contact angle, centroid ordinates, and self-diffusion coefficient. Simulation results show that the presence of surfactants can modify the wetting characteristics of crude oil within shale reservoirs. Notably, a reversal of wettability has been observed for oil-wet kaolinite surfaces. As for kerogen surfaces, it is found that an optimal surfactant concentration exists, beyond which the further addition of surfactant may not enhance the efficiency of wettability alteration.