Molecular dynamics simulations of water on a hydrophilic silica surface at high air pressures

H.A. Zambrano, Jens Honore Walther, R.L. Jaffe

Research output: Contribution to journalJournal articleResearchpeer-review


Wepresent a force field forMolecular Dynamics (MD) simulations ofwater and air in contactwith an amorphous silica surface. We calibrate the interactions of each species present in the systemusing dedicated criteria such as the contact angle of a water droplet on a silica surface, and the solubility of air in water at different pressures. Using the calibrated force field, we conduct MD simulations to study the interface between a hydrophilic silica substrate and water surrounded by air at different pressures. We find that the static water contact angle is independent of the air pressure imposed on the system. Our simulations reveal the presence of a nanometer thick layer of gas at the water–silica interface. We believe that this gas layer could promote nucleation and stabilization of surface nanobubbles at amorphous silica surfaces. © 2014 Elsevier B.V. All rights reserved.
Original languageEnglish
JournalJournal of Molecular Liquids
Pages (from-to)107–113
Publication statusPublished - 2014


  • Molecular dynamics
  • Wetting
  • Nanodroplets
  • Contact angle
  • Solid–liquid–gas interactions

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