Adsorption, mobility, and self-association of naphthalene and 1-methylnaphthalene at the water-vapor interface

Ivan Gladich, Alena Habartová, Martina Roeselová

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The adsorption, mobility, and self-association of naphthalene (NPH) and 1-methylnaphthalene (1MN), two of the simplest polycyclic aromatic hydrocarbons (PAHs), at the surface of liquid water at 289 K were investigated using classical molecular dynamics (MD) simulations and free energy profile calculations across the water-vapor interface. Both NPH and 1MN, which exhibit a strong preference to be adsorbed at the water-vapor interface, are found to readily self-associate at the water surface, adopting mostly configurations with distinctly nonparallel arrangement of the two monomers. The additional methyl group of 1MN represents only a minor perturbation in terms of the hydration properties, interfacial orientation, and self-association with respect to NPH. Implications of the observed self-association behavior for fluorescence spectroscopy of NPH and 1MN in aqueous interfacial environment are discussed.

Original languageEnglish
Pages (from-to)1052-1066
Number of pages15
JournalJournal of Physical Chemistry A
Issue number6
Publication statusPublished - 13 Feb 2014
Externally publishedYes


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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