Adsorption of Methylene Fluoride and Methylene Chloride at the Surface of Ice under Tropospheric Conditions: A Grand Canonical Monte Carlo Simulation Study

Sumi, Ildikó and Picaud, Sylvain and Jedlovszky, Pál (2015) Adsorption of Methylene Fluoride and Methylene Chloride at the Surface of Ice under Tropospheric Conditions: A Grand Canonical Monte Carlo Simulation Study. JOURNAL OF PHYSICAL CHEMISTRY C, 119 (30). pp. 17243-17252. ISSN 1932-7447

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Abstract

The adsorption of two halogenated methane derivatives, namely, methylene fluoride and methylene chloride, at the surface of Ih ice is studied by grand canonical Monte Carlo simulations under tropospheric conditions. The adsorption isotherms of the two molecules, differing only in the halogen atom type, are found to be markedly different from each other. Thus, while methylene fluoride exhibits multilayer adsorption and its adsorption isotherm belongs to class II according to the IUPAC convention, methylene chloride does not show considerable adsorption at the ice surface, as its condensation well precedes the saturation of even the first adsorbed molecular layer. Interestingly, both the surface orientation and the binding energy of the two types of adsorbed molecules are rather similar to each other; first layer molecules form one single hydrogen bond with the dangling OH groups of the ice surface. The strong differences in the adsorption behavior of methylene fluoride and methylene chloride are traced back to the different cohesions in the liquid phase and, hence, to the strongly different boiling points of the two molecules.

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