title: Group Contribution Methods for Phase Equilibrium Calculations.
abstract: The development and design of chemical processes are carried out by solving the balance equations of a mathematical model for sections of or the whole chemical plant with the help of process simulators. For process simulation, besides kinetic data for the chemical reaction, various pure component and mixture properties are required. Because of the great importance of separation processes for a chemical plant in particular, a reliable knowledge of the phase equilibrium behavior is required. The phase equilibrium behavior can be calculated with the help of modern equations of state or g(E)-models using only binary parameters. But unfortunately, only a very small part of the experimental data for fitting the required binary model parameters is available, so very often these models cannot be applied directly. To solve this problem, powerful predictive thermodynamic models have been developed. Group contribution methods allow the prediction of the required phase equilibrium data using only a limited number of group interaction parameters. A prerequisite for fitting the required group interaction parameters is a comprehensive database. That is why for the development of powerful group contribution methods almost all published pure component properties, phase equilibrium data, excess properties, etc., were stored in computerized form in the Dortmund Data Bank. In this review, the present status, weaknesses, advantages and disadvantages, possible applications, and typical results of the different group contribution methods for the calculation of phase equilibria are presented.
authors.affiliation: Department of Industrial Chemistry, University of Oldenburg, D-26111 Oldenburg, Germany; email: Gmehling@tech.chem.uni-oldenburg.de.
authors.forename: Jürgen
authors.initials: J
authors.lastname: Gmehling
authors.forename: Dana
authors.initials: D
authors.lastname: Constantinescu
authors.forename: Bastian
authors.initials: B
authors.lastname: Schmid
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D007700:Kinetics; D008956:Models, Chemical; D013816:Thermodynamics
keywords: electrolyte model; equation of state; gE–model; process design; process development; solvent selection