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Información tecnológica

versão On-line ISSN 0718-0764

Resumo

ELIAS-DOMINGUEZ, A  e  ALVARADO, J.F.J. A Comparative Study of Molecular Models for Water in the Prediction of Saturation Properties. Inf. tecnol. [online]. 2004, vol.15, n.1, pp.95-102. ISSN 0718-0764.  http://dx.doi.org/10.4067/S0718-07642004000100015.

This work presents a comparative study of five different molecular models for water, evaluating the phase equilibrium at saturation by the Monte Carlo simulation method in the Gibbs ensemble. The molecular models contain either three or four sites with charges. The coexistence liquid and vapor densities as well as the saturation pressure at different temperatures are calculated. The critical point and the enthalpies of vaporization are both obtained from the results of simulation. The comparison between the results of simulation and experimental data taken from literature shows good agreement.

Palavras-chave : phase equilibrium; saturation; water; Monte Carlo simulation; Gibbs ensemble.

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