Vapour–liquid coexistence densities near the critical point are reported for polarizable water models, determined by a series of grand canonical Monte Carlo simulations with the histogram reweighting method. Previously proposed point charge models rescaled to match the experimental permanent dipole moment in the gas phase were used. Isotropic polarizability was added to account for three-body and higher order interactions in dense phases. The coexistence density, vapour pressure and heat of vaporization of the models were calculated. The models used in this study, including a recently introduced polarizable model that gives good agreement with the experimental structure, do not give quantitative agreement with the experimental coexistence properties. The potential parameters of the models were varied in an attempt to improve agreement with experimental values for the coexistence properties.
All Science Journal Classification (ASJC) codes
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry