J Chem Phys 2022 Jun;156(22):224702
Department of Chemistry, Eszterházy Károly University, Leányka u. 6, H-3300 Eger, Hungary.
In this paper, we report grand canonical Monte Carlo simulations performed to characterize the adsorption of four linear alcohol molecules, comprising between two and five carbon atoms (namely, ethanol, n-propanol, n-butanol, and n-pentanol) on crystalline ice in a temperature range typical of the Earth's troposphere. The adsorption details analyzed at 228 K show that, at low coverage of the ice surface, the polar head of the adsorbed molecules tends to optimize its hydrogen bonding with the surrounding water, whereas the aliphatic chain lies more or less parallel to the ice surface. With increasing coverage, the lateral interactions between the adsorbed alcohol molecules lead to the reorientation of the aliphatic chains that tend to become perpendicular to the surface; the adsorbed molecules pointing thus their terminal methyl group up to the gas phase. Read More