Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5413560 | Journal of Molecular Liquids | 2007 | 7 Pages |
Abstract
Using a theoretically justified decomposition of realistic intermolecular pair potentials into a short-range reference model and a perturbation part, one obtains the Helmholtz free energy in a form made up of several terms, each originating from a different type of interaction. Using a primitive model to estimate the properties of the short-range reference in an analytic form, this decomposition has been used to derive an equation of state of TIP4P water using the vapor-liquid equilibrium data to adjust its parameters. It is shown that the equation reproduces the thermodynamic properties of TIP4P water reasonably well including the temperature density maximum.
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Authors
J. Jirsák, I. Nezbeda,