Nucleation rates of OPC3-water and SPCE/hw-heavy-water systems using Monte-Carlo simulations with the aid of the Bennett Acceptance ratio

Nucleation rates of the OPC-water model and SPCE/hw-heavy water model have been calculated using Monte Carlo simulations. The free energy has been calculated using the Bennett acceptance ratio. Our results of the calculated free energy in the range of 200-260K when plotted against the number of molecules raised to the power minus one-third is a straight line for clusters containing more than six molecules. The straight line plays a major role in calculating the surface tension and the vapor density. The surface tension of small clusters has been calculated from the slope of the straight line, while the vapor density has been calculated from the intercept. The nucleation rates have been calculated based on the estimated values of surface tension and vapor density. Our results show good agreement when compared with the experimental data of Wolk and Strey.