First-principles molecular-dynamics investigation of the hydration mechanisms of the (0001) α-quartz surface
Literature Information
Using first-principles molecular dynamics, we investigate the interactions of water with the (0001) α-quartz surface. Both the cleaved (unreconstructed) surface, which presents non-bridging oxygen atoms, and the dense surface, which is characterized by 3-membered and 6 membered-rings with siloxane bonds at the top, are considered. The cleaved surface is found to be very hydrophilic. When a water molecule arrives at the surface, its oxygen atom bonds to an under-coordinated Si atom. One of its hydrogen atoms is then transferred to a neighboring non-bridging oxygen through the formation of a hydrogen bond. When the surface is already partially hydrated, the formation of hydrogen-bond chains is observed between the water molecule and adjacent silanol groups. By contrast, the dense surface is shown to be hydrophobic. Our calculations provide qualitative information on the possible reaction paths for the dehydration mechanisms, and more generally on the interactions of water with amorphous SiO2 surfaces.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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