Water Film Structure and Wettability of Different Quartz Surfaces: Hydrogen Bonding Across Various Cutting Planes

Abstract

Quartz is ubiquitous in subsurface formations. The crystal faces have different atomic arrangements. Knowledge of the molecular structures on the surface of quartz is key in many processes. Molecular dynamics simulations are conducted to investigate the atomic arrangement effect on the water film structure, ion adsorption, and wettability at three different α-quartz surfaces. The interfacial structures depend on the quartz surface. Intrasurface hydrogen bonding between surface silanols differs in the α-quartz surface. At the (0001) surface, the OH density is 9.58 nm −2 , consisting of Q 2 units with two hydroxyl groups per silicone atom. At the (101̅ 0)-β surface, the OH density is 7.54 nm −2 , consisting of Q 3 units with one hydroxyl group per silicone atom; there is significant intrasurface hydrogen bonding. At the (101̅ 0)-α surface, the OH density is 7.54 nm −2 , consisting of Q 2 units; however, there is little intrasurface hydrogen bonding. The intrasurface hydrogen bonding results in the exposure of hydrogen-bond acceptors to the aqueous phase, causing water molecules to have an H-up (hydrogen toward surface) orientation. This orientation can be found at the (0001) and (101̅ 0)-β surfaces; it is related to the degree of ordering at the surface. The ordering at the (0001) and (101̅ 0)-β surfaces is higher than that at the (101̅ 0)-α surface. In aqueous systems with ions, cation adsorption is the most dominant at the (0001) surface due to the largest surface density of the intrasurface hydrogen bonding, providing interaction sites for cations to be adsorbed. We observe a pronounced decrease in water film thickness from the ions at the (0001) surface only, likely due to significant cation adsorption. In this work, we demonstrate that the hydrogen-bond network, which varies from the plane cut, affects the water film structure and ion adsorption. The contact is nearly zero despite the changes in the film thickness and molecular structure at the temperature of 318 K.