Ethanol-Induced Aggregation of Nonpolar Nanoparticles in Water/Ethanol Mixed Solvents

The dispersity of nonpolar nanoparticles (NPs) in water/ethanol mixed solvents was studied using molecular dynamics simulations. Based on the rule of "like dissolves like," nonpolar NPs should be dispersed better in a solvent with a lower polarity. As the mole fraction of ethanol in a mixed solvent (R) increases from 0% (pure water) to 100% (pure ethanol), the polarity of the mixed solvent is indicated to decrease monotonically. However, the dispersity of nonpolar NP does not increase monotonically: it first decreases after the addition of a small fraction of ethanol (R < 8.0%) and then markedly increases as R further grows. When there is a small amount of ethanol, the ethanol molecules around aggregated NPs tend to simultaneously make contact with multiple NPs, which can increase the tendency of NP aggregation. Furthermore, with a considerable ethanol ratio, the interaction of the solvent with NPs becomes notably strong, which facilitates the dissolution of NPs. Our findings may help to better understand the mechanism of dispersion of NPs in mixed solvents and may provide a useful precipitation technology for NP production.