Liquid-vapor and liquid-liquid phase equilibria of the Brodholt-Sampoli-Vallauri polarizable water model.
Liquid-vapor and liquid-liquid phase equilibria of the polarizable Brodholt-Sampoli-Vallauri water model have been investigated by Gibbs ensemble Monte Carlo computer simulations. The coexisting liquid and vapor densities and energy of vaporization of the model is found to be in a reasonable agreement with experimental data in the entire temperature range of liquid-vapor coexistence. The critical temperature and density of the model are found to be 615 K and 0.278 gcm(3), respectively, close to the experimental values of 647.1 K and 0.322 gcm(3). In the supercooled state two distinct liquid-liquid coexistence regions are observed. The existence of liquid-liquid phase separation of a polarizable water model is demonstrated for the first time.
Jedlovszky
Pál
P
Department of Colloid Chemistry, Eötvös Loránd University, Pázmány Péter stny. 1/a, H-1117 Budapest, Hungary. pali@para.chem.elte.hu
Vallauri
Renzo
R