Apport de la chimie calculatoire à la modélisation de diagrammes de phases.

Abstract

The Sanchez-Lacombe equation of state is largely used due to the compromise it offers between the computing cost and quality of the results, especially for liquid-vapor equilibrium. Heidemann's parametrization of the Sanchez-Lacombe equation only requires the knowledge of critical values of the pressure, volume and temperature in order to solve the equation of state. Besides the development of equations of state, the modelling of phase behaviour implies reliable descriptors of intermolecular forces. Quantum chemistry methods are able to provide valid and consistent parameters for intermolecular forces, which, in turn, allow an efficient description of phase behaviour. In this work, predictive evaluation of pure component critical parameters is performed by using a QSPR approach in association with a multilinear regression method based on the calculation of judicious molecular descriptors (volume, multipoles, polarizabilities, surfaces). Together with the implementation of suitable mixing rules, QSPR allows the determination of critical parameters for mixtures by only taking into account molar fractions and pure component critical parameters

Date of Award	2003
Original language	French
Awarding Institution	University of Namur
Supervisor	Jean-Marie ANDRE (Supervisor), Eric Perpete (Jury), Robert Sporken (Jury), Claire ADJIMAN (Jury) & Magali Charlot (Jury)