Inherent wettability of different rock surfaces at nanoscale: a theoretical study

Highlights: • MD simulations are performed to evaluate inherent rock wettability at nanoscale. • The mechanism of wetting phenomenon on rock surface is present in this simulation. • The effect of oil phase on wetting behavior of water on rock surface is investigated. • Wetting behavior of water on heterogeneous rock surface is shown in our study. Investigating the inherent wettability of rock surfaces at nanoscale is of great importance in ore floatation and oil recovery field. Using molecular dynamics simulations, we systematically study the wetting behavior of water on different rock surfaces (silica, calcite, gypsum, halite and graphite) at nanoscale. It is demonstrated that the inherent rock wettability follows the order of gypsum > calcite > halite > silica > graphite. Remarkably, we also manifest that the polarity of oil molecules can affect the water contact angles on silica surface. For example, the water contact angles on silica surface in hexane, dodecane, thiophene and toluene are 58 ± 2°, 63 ± 3°, 90 ± 1°, 118 ± 1°, respectively. Furthermore, we investigate the wetting behavior of water on heterogeneous rock surfaces and find that water molecules can move from hydrophobic surface to hydrophilic surface.