Gibbs ensemble Monte Carlo simulation of the properties of water with a fluctuating charges model

Medeiros, Milton; Costas, María Eugenia
August 1997
Journal of Chemical Physics;8/8/1997, Vol. 107 Issue 6, p2012
Academic Journal
A Gibbs ensemble Monte Carlo calculation of the properties of water using the four point transferable intermolecular potential with fluctuating charges model (TIP4Pfq) is presented. The model yields very good results for the thermodynamic properties, comparable with the ones obtained with fixed charges models and with the experimental data. Remarkable results for the liquid phase chemical potential at room temperature are obtained. The dielectric constant calculation is improved with respect to the model with fixed charges, and gives similar results when compared with a molecular dynamics simulation for the same water model. The intermolecular potential model used here seems to be a promising one for studying the properties of aqueous solutions, where the dielectric behavior of the solvent makes a direct and substantial contribution to the solution properties. © 1997 American Institute of Physics.


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