NUCLEATION RATES OF WATER USING STATISTICAL ASSOCIATION FLUID THEORY

The SAFT EOS recently showed relatively successful calculations of the phase-equilibrium properties and the classical-nonclassical nucleation rates of methanol. In this work, the effective temperature-dependent hard sphere diameter was adjusted for the SAFT-0 EOS in a away that it produces the water binodal lines and also the vapor pressures in a good agreement with the experimental data, in particular within the temperature range of anomalous density behavior below 277.15 K. The Gibbsian form of classical nucleation theory (CNT) (known as the P-form) and nonclassical gradient theory (GT) calculations were carried out using the SAFT-0 EOS with and without including this adjusted diameter. Calculated rates were compared to the experimental values of W\"olk and Strey [J. Phys. Chem., B 2001, 105, 11683-11701]. In addition to the phase-equilibrium properties, this adjustment improved the nucleation rates from both GT and CNT by factors of 500 and 100, respectively. To explore this further, the GT and experimental rates were analyzed using Hale's scaled model [J. Chem. Phys., 2005, 122, 204509]. This analysis shows that the predictions of GT scale well and relatively conform with that of the experimental data.