Designing optimal mixtures using generalized disjunctive programming: Hull relaxations

- Generic mixed-integer nonlinear formulation proposed using Hull Relaxation of GDP.
- Hull Relaxations and Big-M approach derived for generalized CAMbD formulation.
- Singularities arising at zero when deriving Hull Relaxation are addressed.
- Optimal solvent mixtures found for improved solubility and liquid-liquid extraction.

A general modeling framework for mixture design problems, which integrates Generalized Disjunctive Programming (GDP) into the Computer-Aided Mixture/blend Design (CAMbD) framework, was recently proposed (S. Jonuzaj, P.T. Akula, P.-M. Kleniati, C.S. Adjiman, 2016. The formulation of optimal mixtures with Generalized Disjunctive Programming: A solvent design case study. AIChE Journal 62, 1616-1633). In this paper we derive Hull Relaxations (HRs) of GDP mixture design problems as an alternative to the big-M (BM) approach presented in this earlier work. We show that in restricted mixture design problems, where the number of components is fixed and their identities and compositions are optimised, BM and HR formulations are identical. For general mixture design problems, where the optimal number of mixture components is also determined, a generic approach is employed to enable the derivation and solution of the HR formulation for problems involving functions that are not defined at zero (e.g., logarithms). The design methodology is applied successfully to two solvent design case studies: the maximization of the solubility of a drug and the separation of acetic acid from water in a liquid-liquid extraction process. Promising solvent mixtures are identified in both case studies. The HR and BM approaches are found to be effective for the formulation and solution of mixture design problems, especially via the general design problem.

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