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Article
Gradient Theory of Nucleation in Polar Fluids
Atmospheric Research
  • Abdalla Obeidat
  • Gerald Wilemski, Missouri University of Science and Technology
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
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2006 Elsevier, All rights reserved.
Publication Date
6-1-2006
Publication Date
01 Jun 2006
Disciplines
Citation Information
Abdalla Obeidat and Gerald Wilemski. "Gradient Theory of Nucleation in Polar Fluids" Atmospheric Research (2006) ISSN: 0169-8095
Available at: http://works.bepress.com/gerald-wilemski/2/