Stabilizing Dipolar Interactions Drive Specific Molecular Structure at the Water Liquid-Vapor Interface

Besford, Q, Liu, M and Christofferson, A 2018, 'Stabilizing Dipolar Interactions Drive Specific Molecular Structure at the Water Liquid-Vapor Interface', Journal of Physical Chemistry B, vol. 122, no. 34, pp. 8309-8314.


Document type: Journal Article
Collection: Journal Articles

Title Stabilizing Dipolar Interactions Drive Specific Molecular Structure at the Water Liquid-Vapor Interface
Author(s) Besford, Q
Liu, M
Christofferson, A
Year 2018
Journal name Journal of Physical Chemistry B
Volume number 122
Issue number 34
Start page 8309
End page 8314
Total pages 6
Publisher American Chemical Society
Abstract Using molecular dynamics simulations we probe the structure and interactions at the water liquid-vapor (LV) interface. In the interfacial region, strong ordering of dipole moments is observed, where water molecules exhibit "frustrated" orientations. By selectively analyzing the dipolar potential of mean force between these frustrated molecules and other molecules, we find a significant enhancement of dipolar interactions across the interfacial region. This interaction is derived in terms of a component of the surface tension, with a temperature-dependent magnitude of Ôê=Ôê20 mN m-1, representing a stabilizing interaction at the interface. This stabilization has the same magnitude, but opposite sign, to the surface tension of alkanes and short-chain alcohols. Our results highlight a mechanism by which interfacial waters recover lost free energy from an absence of van der Waals interactions in the vapor region and likely explains the driving force for specific water structure at the LV interface.
Subject Theoretical and Computational Chemistry not elsewhere classified
Keyword(s) frequency vibrational spectroscopy
air/water interface
hydrophobic surfaces
aqueous interfaces
dynamics
air
orientation
forces
simulations
dispersion
DOI - identifier 10.1021/acs.jpcb.8b06464
Copyright notice © 2018 American Chemical Society.
ISSN 1520-6106
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