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A simple theoretical model is proposed for computing the interfacial entropy of water at rigid hydrophobic surfaces. The interfacial entropy, which is not considered in mean field models of static wettability, is evaluated from the fluctuations of the water-surface dispersion energy at the single particle level and represents the configurational bias imposed on the fluid molecules by the attractive external potential of a solid wall. A comparison with results obtained from molecular dynamics simulations shows that the model quantitatively describes the entropy loss of water when a water-vapor interface turns to water in contact with hydrophobic surfaces such as graphene, graphite, and diamond, while it overestimates this quantity on hydrophilic surfaces.


Fereshte Taherian, Frédéric Leroy, Nico F A van der Vegt. Interfacial entropy of water on rigid hydrophobic surfaces. Langmuir : the ACS journal of surfaces and colloids. 2013 Aug 6;29(31):9807-13

PMID: 23855801

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