Interfacial Behaviors and Oil Detachment Mechanisms by Modified Silica Nanoparticles: Insights from Molecular Simulations

Surfactant flooding has been considered as a promising approach for chemically enhanced oil recovery (EOR). However, this technique encounters several limitations, such as high costs, environmental concerns, and reduced efficiency under high-temperature and high-salinity reservoir conditions. Recently, nanoparticles have also been proposed as an alternative for EOR due to their superior properties compared with surfactants. This research employs molecular dynamics simulations to explore the impact of modified SiO₂ nanoparticles on oil-water interfacial behaviors and the detachment of oil droplets from an oil-wet surface. The simulation results reveal that modified nanoparticles, featuring hydrophilic and hydrophobic functional groups, have slight impacts on interfacial tension reduction of the oil-water interface. Nanoparticles with varying degrees of modification exhibit distinct positions within the interface, consequently influencing the thickness of the interfacial layer. Notably, the interactions among the nanoparticles, oil molecules, and surface facilitate the formation of a water channel, thereby enhancing the process of oil detachment. Comparative analysis indicates that in terms of oil displacement efficiency, the thickness of the interfacial layer has a more significant impact than interfacial tension reduction. Furthermore, to elucidate the mechanisms of modified nanoparticles enhancing the oil recovery rate, the interaction energies among the oil droplet, nanoparticles, water, and surface are analyzed. The molecular-level insights derived from this investigation could provide valuable guidance for the design of modified nanoparticles tailored to EOR applications.