Swinburne
Browse

Influence of bond flexibility on the vapor-liquid phase equilibria of water

Download (373.57 kB)
journal contribution
posted on 2024-07-09, 22:32 authored by Gabriele Raabe, Richard SadusRichard Sadus
The authors performed Gibbs ensemble simulations on the vapor-liquid equilibrium of water to investigate the influence of incorporating intramolecular degrees of freedom in the simple point charge (SPC) water model. Results for vapor pressures, saturation densities, heats of vaporization, and the critical point for two different flexible models are compared with data for the corresponding rigid SPC and SPC/E models. They found that the introduction of internal vibrations, and also their parametrization, has an observable effect on the prediction of the vapor-liquid coexistence curve. The flexible SPC/Fw model, although optimized to describe bulk diffusion and dielectric constants at ambient conditions, gives the best prediction of saturation densities and the critical point of the examined models.

History

Available versions

PDF (Published version)

ISSN

0021-9606

Journal title

Journal of Chemical Physics

Volume

126

Issue

4

Pagination

044701-

Publisher

American Institute of Physics

Copyright statement

Copyright © 2007 American Institute of Physics. is reproduced in accordance with the copyright policy of the publisher.

Language

eng

Usage metrics

    Publications

    Categories

    No categories selected

    Keywords

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC