Article | REF: AF6052 V1

Parameterization of state equations by quantum mechanics

Authors: Valérie WATHELET, Catherine MICHAUX, Michèle FONTAINE, Jean-Marie ANDRÉ, Denis JACQUEMIN, Éric A. PERPÈTE

Publication date: July 10, 2008, Review date: February 10, 2015

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2. Mixing rules

So far, we've focused on pure bodies and how to obtain the parameters needed to solve these equations for these compounds. However, the equations of state can also be used to describe the thermodynamic behavior of the phases of a mixture as a function of its composition. The difficulty lies in developing rigorous mixing rules that enable the parameters involved in the equations of state for a given mixture to be determined from the parameters of the pure constituents.

2.1 Van der Waals type

The Van der Waals, Redlich-Kwong... equations contain constants, generally identified by a and b, which respectively take into account the interactions between molecules and the proper volume of the molecules. In the case of mixtures of several constituents, empirical mixing...

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Mixing rules