Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations
Jan Henning KeßlerInstitute
of Physical Chemistry and Center of Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 9, D-55128 Mainz, GermanyHossam ElgabartyInstitute
of Physical Chemistry and Center of Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 9, D-55128 Mainz, GermanyThomas SpuraDynamics
of Condensed Matter, Department of Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn, GermanyKristof KarhanDynamics
of Condensed Matter, Department of Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn, GermanyPouya Partovi‐AzarDynamics
of Condensed Matter, Department of Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn, GermanyAli HassanaliThe Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, I-34151 Trieste, ItalyThomas D. KühneDynamics
of Condensed Matter, Department of Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn, Germany
2015en
ABI
Annotatsiya
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.
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