Composition and Structure of Binary Aerosol Nanodroplets from Density Functional Theory
Abstract
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.
Recommended Citation
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.
Department(s)
Physics
Sponsor(s)
United States. Department of Energy
Keywords and Phrases
Aerosols; Binary Droplet Water-Pentanol Mixture
Document Type
Article - Conference proceedings
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2004 Kyoto University Press, All rights reserved.
Publication Date
01 Jan 2004
