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Rapid Water Transport through Organic Layers on Ice

Journal article
Authors Xiangrui Kong
Céline Toubin
Alena Habartova
Eva Pluharova
Martina Roeselova
Jan B. C. Pettersson
Published in Journal of Physical Chemistry A
Volume 122
Issue 21
Pages 4861-4868
ISSN 1089-5639
Publication year 2018
Published at Department of Chemistry and Molecular Biology
Pages 4861-4868
Language en
Subject categories Theoretical Chemistry, Surface and colloid chemistry, Chemical physics, Kinetics


Processes involving atmospheric aerosol and cloud particles are affected by condensation of organic compounds that are omnipresent in the atmosphere. On ice particles, organic compounds with hydrophilic functional groups form hydrogen-bonds with the ice and orient their hydrophobic groups away from the surface. The organic layer has been expected to constitute a barrier to gas uptake, but recent experimental studies suggest that the accommodation of water molecules on ice is only weakly affected by condensed short-chain alcohol layers. Here, we employ molecular dynamics simulations to study the water interactions with n-butanol covered ice at 200 K, and show that the small effect of the condensed layer is due to efficient diffusion of water molecules along the surface plane while seeking appropriate sites to penetrate, followed by penetration driven by the combined attractive forces from butanol OH groups and water molecules within the ice. The water molecules that penetrate through the n-butanol layer become strongly bonded by approximately three hydrogen bonds at the butanol-ice interface. The obtained accommodation coefficient (0.81 ± 0.03) is in excellent agreement with results from previous environmental molecular beam experiments, leading to a picture where an adsorbed n-butanol layer does not alter the apparent accommodation coefficient, but dramatically changes the detailed molecular dynamics and kinetics.

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