The Attraction of Water for Itself at Hydrophobic Quartz Interfaces

QA Besford and AJ Christofferson and J Kalayan and JU Sommer and RH Henchman, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 6369-6375 (2020).

DOI: 10.1021/acs.jpcb.0c04545

Structural forces within aqueous water at a solid interface can significantly change surface reactivity and the affinity of solutes toward it. We show using molecular dynamics simulations how hydrophilic and hydrophobic quartz surfaces perturb the orientational structure of aqueous water, ultimately strengthening dipolar forces between molecules in proximity to the interface. When derived as a function of distance from each surface, it was found that both surfaces indirectly enhance the long-range dipolar attraction of water for itself toward the interfacial region. This was found to be longer-ranged for water molecules solvating the hydrophobic surface than those solvating the hydrophilic surface, with a range of up to 2.5 nm from the hydrophobic surface. Our results give direct quantification of surface-induced changes in solvent-solvent attraction, ultimately providing a counterintuitive addition to the balance of hydrophobic forces at aqueous-solid interfaces.

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