期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 119, 期 31, 页码 10079-10086出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.5b04185
关键词
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资金
- Graduate School of Excellence MAINZ
- IDEE project of the Carl Zeiss Foundation
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and secondgeneration 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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