Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations
Kessler J, Elgabarty H, Spura T, Karhan K, Partovi-Azar P, Hassanali AA, Kühne TD (2015)
Publication Type: Journal article
Publication year: 2015
Journal
Book Volume: 119
Pages Range: 10079-10086
Journal Issue: 31
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.
Involved external institutions
Johannes Gutenberg-Universität Mainz (JGU)
Germany (DE)
Universität Paderborn
Germany (DE)
The Abdus Salam International Centre for Theoretical Physics ICTP
Italy (IT)
Germany (DE)
Universität Paderborn
Germany (DE)
The Abdus Salam International Centre for Theoretical Physics ICTP
Italy (IT)
How to cite
APA:
Kessler, J., Elgabarty, H., Spura, T., Karhan, K., Partovi-Azar, P., Hassanali, A.A., & Kühne, T.D. (2015). Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations. Journal of Physical Chemistry B, 119(31), 10079-10086. https://doi.org/10.1021/acs.jpcb.5b04185
MLA:
Kessler, Jan, et al. "Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations." Journal of Physical Chemistry B 119.31 (2015): 10079-10086.
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