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

. 2014 Feb 13 ; 118 (6) : 1052-66. [epub] 20140130

Jazyk angličtina Země Spojené státy americké Médium print-electronic

Typ dokumentu časopisecké články, práce podpořená grantem, Research Support, U.S. Gov't, Non-P.H.S.

Perzistentní odkaz   https://www.medvik.cz/link/pmid24450495

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.

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