Study on Vapor‐Liquid Nucleation Rates for n‐Alcohols by Density Functional Theory

Abstract

The statistical associating fluid theory (SAFT) in conjunction with the Weeks-Chandler-Anderson (WCA) approximation for intermolecular interaction is employed to construct a non-uniform equation of state (EOS) for n-alcohols. The molecular parameters for methanol, ethanol, 1-propanol, 1-butanol, 1-pentanol and 1-hexanol are obtained by fitting to the experimental data of vapor-liquid equilibria and then used to predict the nucleation rates under the framework of density functional theory (DFT). The predictions are found to be in quite good agreement with the experimental data. Investigation shows that the combination of DFT and SAFT is a successful approach for vapor-liquid nucleation rates of n-alcohols.