Abstract
A nonstoichiometric algorithm for the calculation of simultaneous chemical and phase equilibria (CPE) in multicomponent nonideal systems is presented. This algorithm provides an implementation of the intermediate method for nonideal systems based on the ideal-system BNR algorithm (Smith and Missen, 1982). This implementation is used for calculation of CPE of strongly nonideal systems (the mixtures in esterification of acetic acid with ethanol or methanol), and the results obtained for different methods modeling the system nonideality (ASOG, original UNIFAC, UNIFAC modified by Larsen, the Wilson equation, regarding or disregarding organic acid association in the vapor phase) are compared. It is shown that the differences in calculated equilibrium compositions resulting from the different nonideality models are extremely significant. The method of verification of calculated equilibrium composition is presented
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