Adsorption, mobility, and self-association of naphthalene and 1-methylnaphthalene at the water-vapor interface
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.
PubMed
24450495
DOI
10.1021/jp408977b
Knihovny.cz E-zdroje
- MeSH
- adsorpce MeSH
- dimerizace MeSH
- molekulární konformace MeSH
- naftaleny chemie MeSH
- pára * MeSH
- pohyb těles * MeSH
- simulace molekulární dynamiky * MeSH
- termodynamika MeSH
- vakuum MeSH
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
- Research Support, U.S. Gov't, Non-P.H.S. MeSH
- Názvy látek
- 1-methylnaphthalene MeSH Prohlížeč
- naftaleny MeSH
- pára * MeSH
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.
Citace poskytuje Crossref.org