Adsorption of naphthalene and ozone on atmospheric air/ice interfaces coated with surfactants: a molecular simulation study

The Journal of Physical Chemistry. a
Thilanga P Liyana-ArachchiFrancisco R Hung

Abstract

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) simulations. Naphthalene and ozone exhibit a strong preference to be adsorbed at the surfactant-coated air/ice interfaces, as opposed to either being dissolved into the bulk of the quasi-liquid layer (QLL) or being incorporated into the ice crystals. The QLL becomes thinner when the air/ice interface is coated with surfactant molecules. The adsorption of both naphthalene and ozone onto surfactant-coated air/ice interfaces is enhanced when compared to bare air/ice interface. Both naphthalene and ozone tend to stay dissolved in the surfactant layer and close to the QLL, rather than adsorbing on top of the surfactant molecules and close to the air region of our systems. Surfactants prefer to orient at a tilted angle with respect to the air/ice interface; the angular distribution and the most preferred angle vary depending on the hydrophilic end group, the length of the hydrophobic tail, and the surfactant concentration at the air/ice interface. Naphthalene prefers to have a flat orientation on the surfactant coa...Continue Reading

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Citations

Jul 31, 2012·The Journal of Physical Chemistry. a·Thilanga P Liyana-ArachchiFrancisco R Hung
May 15, 2013·The Journal of Physical Chemistry. a·Thilanga P Liyana-ArachchiFrancisco R Hung
Feb 6, 2013·Physical Chemistry Chemical Physics : PCCP·Thilanga P Liyana-ArachchiFrancisco R Hung
Jan 24, 2014·The Journal of Physical Chemistry. a·Ivan GladichMartina Roeselová
Feb 18, 2014·The Journal of Physical Chemistry. a·Philip P A Malley, Tara F Kahan
Apr 7, 2015·Chemical Reviews·Luc VereeckenMichael J Pilling
Jun 10, 2016·The Journal of Chemical Physics·Ross D HoehnIvan Gladich
Jun 20, 2014·The Journal of Physical Chemistry. a·Rafał KaniaPetr Klán
Jun 27, 2019·Environmental Science. Processes & Impacts·Subha Chakraborty, Tara F Kahan
Jul 9, 2021·The Journal of Physical Chemistry. B·Andrés A VodopivecFrancisco R Hung

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