Ultimate Reaction Selectivity Limits for Intensified Reactor–Separators

Abstract

The Continuous Flow Stirred Tank Reactor (CFSTR) Equivalence Principle, developed by Feinberg and Ellison, proves that any and every reaction/mixing/separation process is equivalent to a process comprising at most R+1 CFSTRs and a perfect mixer–separator, where R is the number of linearly independent chemical reactions. Frumkin and Doherty showed that the CFSTR Equivalence Principle can be used together with global optimization to find the maximum selectivity of a chemistry independent of process design. These selectivity targets are useful in the context of process intensification because they represent ultimate selectivity improvements that can be achieved by combining multiple unit operations into a single device. In this work, the model is reformulated as a mixed-integer nonlinear program to solve this nonlinear and nonconvex optimization problem. We implement a more robust, deterministic global optimization using a spatial branch-and-bound algorithm (BARON) to investigate the selectivity limits for p...