Title

Gradient Theory of Nucleation in Polar Fluids

Abstract

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.

Department(s)

Physics

Sponsor(s)

United States. Department of Energy

Keywords and Phrases

Ethanol; Gradient Theory; Unary Nucleation; Alcohol; Methanol; Water

International Standard Serial Number (ISSN)

0169-8095

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2006 Elsevier, All rights reserved.

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