Confined phase separation of aqueous-organic nanodroplets

Nano-confined supercooled water occurs frequently in aqueous-organic aerosol nanodroplets that are ubiquitous in the atmosphere and in many industrial processes such as natural gas refining. The structure of these nanodroplets is important because it influences droplet growth and evaporation rates, nucleation rates, and radiative properties. We used classical molecular dynamics (MD) simulations to study the structures of binary water-butanol nanodroplets for several temperatures and droplet sizes. Water-butanol cross interactions are calculated using a Lennard-Jones (LJ) potential with non-bonded specific parameters adjusted to reproduce the experimentally observed mutual solubilities of water-butanol at 295 K. To compare with the results of the density functional theory (DFT) of aqueous-organic nanodroplets [Phys. Chem. Chem. Phys., 2006, 8, 1266-1270], we focus on T = 250 K. Our simulations show three different nanodroplet structures depending on the butanol concentration. For low co