Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations

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• 作者：Jan Kessler ; Hossam Elgabarty ; Thomas Spura ; Kristof Karhan ; Pouya Partovi-Azar ; Ali A. Hassanali ; Thomas D. K眉hne
• 刊名：Journal of Physical Chemistry B
• 出版年：2015
• 出版时间：August 6, 2015
• 年：2015
• 卷：119
• 期：31
• 页码：10079-10086
• 全文大小：511K
• ISSN：1520-5207

文摘

The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car鈥揚arrinello 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.