The Attraction of Water for Itself at Hydrophobic Quartz Interfaces
Quinn A Besford, Andrew J Christofferson, Jas Kalayan, Jens-Uwe Sommer, Richard H Henchman
The Journal of Physical Chemistry B | AMER CHEMICAL SOC | Published : 2020
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 s..View full abstract
Awarded by Engineering and Physical Sciences Research Council (EPSRC)
We gratefully acknowledge Prof. Andreas Fery, Prof. Chris McConville, Dr. Maximilian Seuss, Dr. Gunter Auernhammer, Dr. Maoyuan Liu, and Dr. Matthew Penna for stimulating discussions, and the Spartan HPC system at The University of Melbourne for allocation of computational time (punim0578). Part of this research was funded by the Alexander von Humboldt foundation (Q.A.B.), and the Engineering and Physical Sciences Research Council (EPSRC) under grant codes EP/L015218/1 and EP/N025105/1 (J.K.).