title: Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations.
abstract: 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 [Willard, A. P.; Chandler, D. J. Phys. Chem. B 2010, 114, 1954]. 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.
authors.affiliation: †Institute of Physical Chemistry and Center of Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 9, D-55128 Mainz, Germany.
authors.forename: Jan
authors.initials: J
authors.lastname: Kessler
authors.affiliation: †Institute of Physical Chemistry and Center of Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 9, D-55128 Mainz, Germany.
authors.forename: Hossam
authors.initials: H
authors.lastname: Elgabarty
authors.affiliation: ‡Dynamics of Condensed Matter, Department of Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Spura
authors.affiliation: ‡Dynamics of Condensed Matter, Department of Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn, Germany.
authors.forename: Kristof
authors.initials: K
authors.lastname: Karhan
authors.affiliation: ‡Dynamics of Condensed Matter, Department of Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn, Germany.
authors.forename: Pouya
authors.initials: P
authors.lastname: Partovi-Azar
authors.affiliation: §The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, I-34151 Trieste, Italy.
authors.forename: Ali A
authors.initials: AA
authors.lastname: Hassanali
authors.affiliation: ‡Dynamics of Condensed Matter, Department of Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn, Germany.|∥Paderborn Center for Parallel Computing and Institute for Lightweight Design with Hybrid Systems, Warburger Str. 100, D-33098 Paderborn, Germany.
authors.forename: Thomas D
authors.initials: TD
authors.lastname: Kühne
mesh_terms: D006860:Hydrogen Bonding; D007700:Kinetics; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D013227:Steam; D014867:Water / Q000737:chemistry*
chemical_list: D013227:Steam; D014867:Water