Vapor-liquid interfacial properties of mutually saturated water/1-butanol solutions

Bin Chen, J. Ilja Siepmann, Michael L. Klein

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Adsorption and ordering at the vapor-liquid interfaces of mutually saturated water/1-butanol solutions at a temperature of 298.15 K were investigated using configurational-bias Monte Carlo simulations in the Gibbs ensemble and compared to the surface properties of neat water and 1-butanol liquids. A dense 1-butanol monolayer is observed at the surface of the water-rich phase, which results in a substantial decrease of its surface tension. In contrast, there is no enrichment of water molecules at the surface of the butanol-rich phase, and its surface tension is not significantly changed. Analysis of the interfacial structures reveals that these systems exhibit orientational ordering and composition heterogeneity. Analysis of the hydrogen-bonding distributions suggests that the formation of the 1-butanol monolayer is driven by an excellent match between water and the primary alcohol; that is, additional hydrogen bonds are formed between the excess free hydrogens of surface water and the excess hydrogen-bond acceptor sites of 1 -butanol.

Original languageEnglish (US)
Pages (from-to)12232-12237
Number of pages6
JournalJournal of the American Chemical Society
Issue number41
StatePublished - Oct 16 2002


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