(310e) an Extension of COSMO-Based Methodologies for Computer-Aided Mixture Design
We address the optimization of the mixture design problem using derivative-free optimization (DFO) methods. By projecting the problem onto a lower-dimensional space, we exploit the efficiency of DFO techniques at solving problems with few degrees of freedom. We apply these techniques to three case studies: (1) a reaction rates optimization problem, (2) control of a halogen-metal exchange reactionâ??s selectivity, and (3) maximizing the selectivity of an intramolecular nucleophilic aromatic substitution reaction. It is important to note that all of these problems cannot be modeled directly with UNIFAC-like approaches as they either involve species which do not have available UNIFAC groups or exhibit complex electronic properties. We consider all of these problems first from the perspective of unrestricted solvent design, meaning we consider mixtures of solvents which may not exist. Next, we consider all of these problems from a more practical point of view, designing an optimal blend of common laboratory and industrial solvents. Overall, these case studies demonstrate the ability of COSMO-based approaches to incorporate highly accurate quantum chemical information directly into mixture design applications.
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 N. D. Austin, N. V. Sahinidis, and D. W. Trahan . A COSMO-based approach to computer-aided mixture design. Chemical Engineering Science. 2016. submitted