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Optimization of chemical processes applying surrogate models for phase equilibrium calculations

The calculation of the thermo-physical phase equilibrium of a multicomponent mixture is employed in chemical process development to model the number and composition of phases in order to predict and to optimize the reaction and separation performance of a chemical process plant. Complex thermodynamic models as equations of state provide reliable predictions of phase equilibria over a broad operating range. But due to the need for iterative calculations, they are hardly applicable in optimization. This work shows how a combination of classification and regression can be used to replace these calculations in the optimization of the process of hydroformylation of 1-dodecene.