Predicting adsorption coefficients at air-water interfaces using universal solvation and surface area models

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Abstract

Different models for predicting partioning between the vapor phase and the macroscopic surface of liquid water was discussed. The first model called SM5.0R-Surf, involved atomic surface tensions developed for bulk solvation in organic liquids. The second model was found to be empirical correlation of the interfacial-water partition coefficient with the van der waals surface area. The new SM5.0R-Surf model was expected to predict the free energy of the solvation at air-water interfaces and in bulk organic liquids for any solute.

Original languageEnglish (US)
Pages (from-to)12882-12897
Number of pages16
JournalJournal of Physical Chemistry B
Volume108
Issue number34
DOIs
StatePublished - Aug 26 2004

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