Composition and Structure of Binary Aerosol Nanodroplets from Density Functional Theory
Nonideal water-pentanol mixtures are modeled as mixtures of hard spheres with attractive Yukawa forces. The model correctly predicts bulk liquid-liquid phase separation at small pseudo-pentanol (p-pentanol) compositions at 250K. We use density functional theory (DFT) to calculate density profiles for nanodroplets with radii varying from 1 nm to 16 nm. Nanodroplet composition, structure, and size were studied by varying the vapor phase composition and pressure. Except at extremely low p-pentanol vapor compositions, the nanodroplet interfaces consist of at least one layer that is almost entirely p-pentanol. At low p-pentanol vapor compositions, the cores are almost all pseudo-water (p-water), and the thickness of the outer p-pentanol layers depends mainly on the vapor composition. At high p-pentanol vapor concentrations, the cores mainly consist of a uniform p-pentanol-p-water mixture. The outer layer is nearly pure p-pentanol.
J. Li and G. Wilemski, "Composition and Structure of Binary Aerosol Nanodroplets from Density Functional Theory," Nucleation and Atmospheric Aerosols 2004, Kyoto University Press, Jan 2004.
United States. Department of Energy
Keywords and Phrases
Aerosols; Binary Droplet Water-Pentanol Mixture
Article - Conference proceedings
© 2004 Kyoto University Press, All rights reserved.
01 Jan 2004