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

Ivan Gladich, Alena Habartová, Martina Roeselová

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

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
Volume118
Issue number6
DOIs
Publication statusPublished - 13 Feb 2014
Externally publishedYes

Fingerprint

Steam
naphthalene
Adsorption
water vapor
Association reactions
adsorption
Water
Polycyclic Aromatic Hydrocarbons
Fluorescence Spectrometry
Fluorescence spectroscopy
polycyclic aromatic hydrocarbons
Molecular Dynamics Simulation
surface water
Hydration
Free energy
hydration
Molecular dynamics
monomers
Monomers
free energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Adsorption, mobility, and self-association of naphthalene and 1-methylnaphthalene at the water-vapor interface. / Gladich, Ivan; Habartová, Alena; Roeselová, Martina.

In: Journal of Physical Chemistry A, Vol. 118, No. 6, 13.02.2014, p. 1052-1066.

Research output: Contribution to journalArticle

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