DOI: 10.1063/1.2428302. Influence of bond flexibility on the vapor-liquid phase equilibria of water

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

10.1063/1.2428302

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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.

Bibliography

Raabe, G., & Sadus, R. J. (2007). Influence of bond flexibility on the vapor-liquid phase equilibria of water. The Journal of Chemical Physics, 126(4).

Authors 2

Gabriele Raabe (first)
Richard J. Sadus (additional)

References 40 Referenced 46

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Dates

Type	When
Created	18 years, 7 months ago (Jan. 23, 2007, 11:07 a.m.)
Deposited	2 years ago (July 31, 2023, 4:05 p.m.)
Indexed	3 weeks, 4 days ago (July 30, 2025, 6:47 a.m.)
Issued	18 years, 7 months ago (Jan. 22, 2007)
Published	18 years, 7 months ago (Jan. 22, 2007)
Published Online	18 years, 7 months ago (Jan. 22, 2007)
Published Print	18 years, 6 months ago (Jan. 28, 2007)

Funders 0

None

BibTeX

@article{Raabe_2007, title={Influence of bond flexibility on the vapor-liquid phase equilibria of water}, volume={126}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2428302}, DOI={10.1063/1.2428302}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Raabe, Gabriele and Sadus, Richard J.}, year={2007}, month=jan }

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