Abstract
Molecular dynamics simulations of crystallization in supercooled nanodroplets of binary Lennard-Jones mixtures with a solvent and a strong exothermic solute corresponding to a sulfuric acid aerosol demonstrate that the presence of the solute controls the nucleation. A strongly exothermic solute prefers to be surrounded at all sides by solvent molecules, and for this reason the outermost 1–2 surface layers are depleted of solute and with a diluted concentration of the solvent. The crystallization is observed to initiate a few layers beneath the surface and to result in a crystal growth that encapsulates the droplet by an “egg shell” of a crystal of solvent particles. Our findings are discussed in relation to experimental data of ice formation in polar stratospheric clouds.
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