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Adsorption of Aromatic Hydrocarbons and Ozone at Environmental Aqueous Surfaces
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and Volker Kempter§ Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Molecular Systems.
, ‡Louisiana State University.
, §Technische Universität Clausthal.
, Universität Osnabrück.
Abstract
Adsorption of environmentally important aromatic molecules on a water surface is studied by means of classical and ab initio molecular dynamics simulations and by reflection−absorption infrared spectroscopy. Both techniques show strong activity and orientational preference of these molecules at the surface. Benzene and naphthalene, which bind weakly to water surface with a significant contribution of dispersion interactions, prefer to lie flat on water but retain a large degree of orientational flexibility. Pyridine is more rigid at the surface. It is tilted with the nitrogen end having strong hydrogen bonding interactions with water molecules. The degree of adsorption and orientation of aromatic molecules on aqueous droplets has atmospheric implications for heterogeneous ozonolysis, for which the Langmuir−Hinshelwood kinetics mechanism is discussed. At higher coverages of aromatic molecules the incoming ozone almost does not come into contact with the underlying aqueous phase. This may rationalize the experimental insensitivity of the ozonolysis on the chemical nature of the substrate on which the aromatic molecules adsorb.
Citing Articles
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This article has been cited by 8 ACS Journal articles (5 most recent appear below).
Adsorption of Naphthalene and Ozone on Atmospheric Air/Ice Interfaces Coated with Surfactants: A Molecular Simulation Study
Thilanga P. Liyana-Arachchi, Kalliat T Valsaraj, and Francisco R. HungThe Journal of Physical Chemistry A 0 (ja),Adsorption of Naphthalene and Ozone on Atmospheric Air/Ice Interfaces Coated with Surfactants: A Molecular Simulation Study
Thilanga P. Liyana-Arachchi, Kalliat T Valsaraj, and Francisco R. HungThe Journal of Physical Chemistry A 0 (ja),The adsorption of gas-phase naphthalene and ozone molecules onto air/ice interfaces coated with different surfactant species (1-octanol, 1-hexadecanol or 1-octanal) was investigated using classical molecular dynamics (MD). Naphthalene and ozone exhibit a ...
Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined Experimental–Computational Approach
Dominik Heger, Dana Nachtigallová, František Surman, Ján Krausko, Beata Magyarová, Miroslav Brumovský, Miroslav Rubeš, Ivan Gladich, and Petr KlánThe Journal of Physical Chemistry A2011 115 (41), 11412-11422Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined Experimental–Computational Approach
Dominik Heger, Dana Nachtigallová, František Surman, Ján Krausko, Beata Magyarová, Miroslav Brumovský, Miroslav Rubeš, Ivan Gladich, and Petr KlánThe Journal of Physical Chemistry A2011 115 (41), 11412-11422A combined experimental–computational approach was used to study the self-organization and microenvironment of 1-methylnaphthalene (1MN) deposited on the surface of artificial snow grains from vapors at 238 K. The specific surface area of this snow (1.1 × ...
Isotopic Hydration of Cellobiose: Vibrational Spectroscopy and Dynamical Simulations
Madeleine Pincu, Emilio J. Cocinero, Nitzan Mayorkas, Brina Brauer, Benjamin G. Davis, R. Benny Gerber, and John P. SimonsThe Journal of Physical Chemistry A2011 115 (34), 9498-9509Isotopic Hydration of Cellobiose: Vibrational Spectroscopy and Dynamical Simulations
Madeleine Pincu, Emilio J. Cocinero, Nitzan Mayorkas, Brina Brauer, Benjamin G. Davis, R. Benny Gerber, and John P. SimonsThe Journal of Physical Chemistry A2011 115 (34), 9498-9509The conformation and structural dynamics of cellobiose, one of the fundamental building blocks in nature, its C4′ epimer, lactose, and their microhydrated complexes, isolated in the gas phase, have been explored through a combination of experiment and ...
Molecular Simulation Study of the Adsorption of Naphthalene and Ozone on Atmospheric Air/Ice Interfaces
Thilanga P. Liyana-Arachchi, Kalliat T. Valsaraj, and Francisco R. HungThe Journal of Physical Chemistry A2011 Article ASAPMolecular Simulation Study of the Adsorption of Naphthalene and Ozone on Atmospheric Air/Ice Interfaces
Thilanga P. Liyana-Arachchi, Kalliat T. Valsaraj, and Francisco R. HungThe Journal of Physical Chemistry A2011 Article ASAPThe adsorption of gas-phase naphthalene and ozone on atmospheric air/ice interfaces was investigated using classical molecular dynamics (MD) simulations and potential of mean force (PMF) calculations. Naphthalene and ozone exhibit a strong preference to ...
Computational Investigation of the Influence of Surfactants on the Air−Water Interfacial Behavior of Polycylic Aromatic Hydrocarbons
Collin D. Wick, Bin Chen and Kalliat T. ValsarajThe Journal of Physical Chemistry C2010 114 (34), 14520-14527Computational Investigation of the Influence of Surfactants on the Air−Water Interfacial Behavior of Polycylic Aromatic Hydrocarbons
Collin D. Wick, Bin Chen and Kalliat T. ValsarajThe Journal of Physical Chemistry C2010 114 (34), 14520-14527A combination of Monte Carlo and molecular dynamics simulations was carried out to investigate the effect of 1-octanol surface coverage on the interfacial partitioning and behavior of polyaromatic hydrocarbons. Also, how the surface coverage of 1-octanol ...
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History
- Published In Issue June 05, 2008
- Article ASAPMay 08, 2008
- Received: December 17, 2007
Revised: March 17, 2008
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