Title

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.

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.

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