Gradient Theory of Nucleation in Polar Fluids
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, but no improvement in the predicted temperature dependence of the rates was found.
A. Obeidat and G. Wilemski, "Gradient Theory of Nucleation in Polar Fluids," Atmospheric Research, Elsevier, Jun 2006.
The definitive version is available at http://dx.doi.org/10.1016/j.atmosres.2006.02.005
United States. Department of Energy
Keywords and Phrases
Ethanol; Gradient Theory; Unary Nucleation; Alcohol; Methanol; Water
Article - Journal
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