Water liquid-vapor equilibria predicted by refined ab initio derived potentials

Jorge Hernández-Cobos, Humberto Saint-Martin, A. D. Mackie, L. F. Vega, Iván Ortega-Blake

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

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.

Original languageBritish English
Article number044506
JournalJournal of Chemical Physics
Volume123
Issue number4
DOIs
StatePublished - 2005

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