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RESEARCH PRODUCT
Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations
Pouya Partovi-azarAli HassanaliKristof KarhanJan KesslerHossam ElgabartyThomas SpuraThomas D. Kühnesubject
Surface (mathematics)KineticsFOS: Physical sciencesMolecular Dynamics SimulationCondensed Matter - Soft Condensed MatterMolecular physicsMolecular dynamicsPhysics - Chemical PhysicsMaterials ChemistryMoleculePhysical and Theoretical ChemistryCondensed Matter - Statistical MechanicsPhysics::Atmospheric and Oceanic PhysicsChemical Physics (physics.chem-ph)Statistical Mechanics (cond-mat.stat-mech)Molecular StructureChemistryHydrogen bondWaterHydrogen BondingComputational Physics (physics.comp-ph)Surfaces Coatings and FilmsKineticsSteamPath integral formulationSoft Condensed Matter (cond-mat.soft)Physical chemistryPhysics - Computational PhysicsLayer (electronics)Water vapordescription
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conjunction with an instantaneous surface definition [A. P. Willard and D. Chandler, J. Phys. Chem. B 114, 1954 (2010)]. In agreement with previous studies, we find that one of the OH bonds of the water molecules in the topmost layer is pointing out of the water into the vapor phase, while the orientation of the underlying layer is reversed. Therebetween, an additional water layer is detected, where the molecules are aligned parallel to the instantaneous water surface.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-04-28 | The Journal of Physical Chemistry B |