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[Display omitted] Quartz is one of the most common but important minerals, and its wettability plays a significant role in affecting various natural and industrial processes. Studies have revealed that different crystal faces of quartz are with different wettabilities, but its mechanism is still vague. For specifying the mechanism of crystal face dependent wettability, the contact angles of three different liquids on the crystal faces of α-quartz are measured; the time-of-flight secondary ion mass spectrometry (ToF-SIMS) is employed to establish the crystal surface models; molecular dynamics (MD) simulations with the surface models are performed to understand the wetting behavior at molecular scale. Based on the contact angle measurements, the wettabilities of different crystal faces of α-quartz are found different, which can be directly attributed to the concentration of hydroxyl group on crystal faces based on ToF-SIMS results. MD simulations yield consistent results with the contact angle order recognized from experiments, revealing that the surface hydroxyl group controls the wettability of α-quartz crystal faces. It is also recognized that the pristine surface atomic arrangement, especially the surface concentration of unsaturated bond (an intrinsic property of α-quartz), is the intrinsic cause of the difference in the concentration of hydroxyl group of the crystal surface. [ABSTRACT FROM AUTHOR]