Adsorption, mobility, and self-association of naphthalene and 1-methylnaphthalene at the water-vapor interface.
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.
Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic , Flemingovo nam. 2, CZ-16610 Prague 6, Czech Republic.
Ivan
I
Gladich
Alena
A
Habartová
Martina
M
Roeselová
D000327:Adsorption; D019281:Dimerization; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D009038:Motion; D009281:Naphthalenes / Q000737:chemistry*; D013227:Steam; D013816:Thermodynamics; D014618:Vacuum
D009281:Naphthalenes; D013227:Steam; C025968:1-methylnaphthalene