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Computational study of ion distributions at the air/liquid methanol interface.

The journal of physical chemistry. A (2010-10-14)
Xiuquan Sun, Collin D Wick, Liem X Dang
ABSTRACT

Molecular dynamic simulations with polarizable potentials were performed to systematically investigate the distribution of NaCl, NaBr, NaI, and SrCl(2) at the air/liquid methanol interface. The density profiles indicated that there is no substantial enhancement of anions at the interface for the NaX systems, in contrast to what was observed at the air/aqueous interface. The surfactant-like shape of the larger more polarizable halide anions, which is part of the reason they are driven to air/aqueous interfaces, was compensated by the surfactant nature of methanol itself. These halide anions had on average an induced dipole of moderate magnitude in bulk methanol. As a consequence, methanol hydroxy groups donated hydrogen bonds to anions where the negatively charged side of the anion induced dipole pointed, and methyl groups interacted with anions where the positively charged side of the anion-induced dipole pointed. Furthermore, salts were found to disrupt the surface structure of methanol. For the neat air/liquid methanol interface, there is relative enhancement of methyl groups at the outer edge of the air/liquid methanol interface in comparison with hydroxy groups, but with the addition of NaX this enhancement was reduced somewhat. Finally, with the additional of salts to methanol, the computed surface potentials decreased, which is in contrast to what is observed in corresponding aqueous systems, where the surface potential increases with the addition of salts. Both of these trends have been indirectly observed with experiments. The surface potential trends were found to be due to the greater propensity of anions for the air/water interface that is not present at the air/liquid methanol interface.

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