Target bounds on reaction selectivity via Feinberg's CFSTR equivalence principle

Abstract

In this work, we show that the continuous flow stirred tank reactor (CFSTR) equivalence principle, developed by Feinberg and Ellison, can be used to obtain practical upper bounds on reaction selectivity for any chemistry of interest. The CFSTR equivalence principle allows one to explore the attainable reaction region by decomposing any arbitrary, steady‐state reactor‐mixer‐separator system with total reaction volume V > 0 into a new system comprising CFSTRs (where is the number of linearly independent chemical reactions) with the same total reaction volume and a perfect separator system. This work further refines the allowable selectivities by incorporating capacity constraints into the CFSTR equivalence principle to prevent arbitrarily large recycle streams between the CFSTRs and the separators and infinitesimally small CFSTR conversions. These constraints provide practical upper bounds on reaction selectivities of chemistries completely independent of reactor design. We present the methodology and the results for a selection of realistic chemistries. © 2017 American Institute of Chemical Engineers AIChE J, 64: 926–939, 2018