Fluid Phase Equilibria, Vol.100, 121-138, 1994
Uniquac Parameters Determined by Molecular Mechanics
Interaction parameters for the UNIQUAC method have successfully been determined for three alkane/ alkane and three alkane/ ketone systems by means of a Molecular Mechanics method called the Consistent Force Field. In this method parameters optimized from experimental structural and spectroscopic data for the pure components are used, but no experimental data for mixtures are included.
Keywords:ENERGY