Nucleation of Polar Fluids from Gradient Theory
Gradient theory (GT), a form of density functional theory (DFT), was applied to water methanol, and ethanol using the cubic perturbed hard body (CPHB) equation of state (EOS). Compared to the standard form of classical nucleation theory (CNT), the GT results for water showed an improved temperature dependence, but the supersaturation dependence was slightly poorer. GT and several forms of CNT were also found to be in good agreement with a single high T molecular dynamics rate for TIP4P water. The rates predicted by GT for methanol and ethanol were improved by several orders of magnitude compared to CNT.
A. Obeidat and G. Wilemski, "Nucleation of Polar Fluids from Gradient Theory," Nucleation and Atmospheric Aerosols 2004, Kyoto University Press, Jan 2004.
United States. Department of Energy
Keywords and Phrases
Ethanol; Methanol; Unary Nucleation
Article - Conference proceedings
© 2004 Kyoto University Press, All rights reserved.
01 Jan 2004