About: Adsorption, Mobility, and Self-Association of Naphthalene and 1-Methylnaphthalene at the Water-Vapor Interface

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About: Adsorption, Mobility, and Self-Association of Naphthalene and 1-Methylnaphthalene at the Water-Vapor Interface Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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 fluorescence spectroscopy of NPH and 1MN in aqueous interfacial environment are discussed. 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 fluorescence spectroscopy of NPH and 1MN in aqueous interfacial environment are discussed. (en)
Title	Adsorption, Mobility, and Self-Association of Naphthalene and 1-Methylnaphthalene at the Water-Vapor Interface Adsorption, Mobility, and Self-Association of Naphthalene and 1-Methylnaphthalene at the Water-Vapor Interface (en)
skos:prefLabel	Adsorption, Mobility, and Self-Association of Naphthalene and 1-Methylnaphthalene at the Water-Vapor Interface Adsorption, Mobility, and Self-Association of Naphthalene and 1-Methylnaphthalene at the Water-Vapor Interface (en)
skos:notation	RIV/61388963:_____/14:00427699!RIV15-GA0-61388963
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GAP208/10/1724)
http://linked.open...iv/cisloPeriodika	6
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Habartová, Alena Roeselová, Martina Gladich, Ivan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	1705
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/14:00427699
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	polycyclic aromatic hydrocarbons; atmospheric air/ice interfaces; molecular dynamics method (en)
http://linked.open.../riv/klicoveSlovo	molecular dynamics method polycyclic aromatic hydrocarbons atmospheric air/ice interfaces
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[D837C917CE86]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry A
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Molecular simulation studies of structure and dynamics of ice surfaces in the presence of impurities and atmospheric pollutants
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	118
http://linked.open...iv/tvurceVysledku	Gladich, Ivan Roeselová, Martina Habartová, Alena
http://linked.open...ain/vavai/riv/wos	000331493500012
issn	1089-5639
number of pages	15 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jp408977b

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