A quasi-chemical nonrandom lattice fluid model for phase equilibria of associating systems

摘要

The contribution from Veytsman statistics for associating is combined with the quasi-chemical nonrandom lattice fluid (QLF) equation of state developed by the present authors. The physical contribution is characterized by temperature independent molecular parameters, representing close packed volume of a mer, segment numbers and energy parameters of a pure fluid, and a binary interaction parameter for a mixture. The chemical part is represented by the internal energy and entropy of the associating system. The resulting quasi-chemical nonrandorn associating lattice fluid equation of state was applied to describe thermodynamic properties of pure fluids and phase equilibria of mixtures. The absolute chemical potentials which are derived from the canonical partition function are presented by using the fundament thermodynamic relations to consistently calculate phase equilibrium properties. The results for alkane-alkanol and alcohol-alkanol mixtures were found satisfactory for most systems when compared with the quasi-chemical nonrandom lattice fluid model and the statistical associating fluid theory model. (c) 2006 Elsevier B.V. All rights reserved.