Water liquid-vapor equilibria predicted by refined ab initio derived potentials.
Coexistence properties for water near the critical point using several ab initio models were calculated using grand canonical Monte Carlo simulations with multiple histogram reweighting techniques. These models, that have proved to yield a good reproduction of the water properties at ambient conditions, perform rather well, improving the performance of a previous ab initio model. It is also shown that bulk geometry and dipole values, predicted by the simulation, can be used and a good approximation obtained with a polarizable rigid water model but not when polarization is excluded.
Hernández-Cobos
Jorge
J
Centro de Ciencias Físicas, Universidad Nacional Autónoma de México, Apartado Postal 48-3, 62251 Cuernavaca, Morelos, Mexico. jorge@fis.unam.mx
Saint-Martin
Humberto
H
Mackie
A D
AD
Vega
L F
LF
Ortega-Blake
Iván
I