Accelerating reactor development with accessible simulation and automated optimization tools

Methane CPOX is a common route to syngas, while monolith reactors are a common type of process intensified reactor. Given the general need in process intensified systems to extract improved performance, a proof-of-concept optimization study was conducted to maximize hydrogen productivity and minimize peak reactor temperature for methane CPOX on a coated metallic monolith reactor. In this study, DAKOTA (optimization toolkit), DETCHEM™ (surface reaction and thermodynamics toolkit), and OpenFOAM (multiphysics simulation software) are newly integrated to optimize non-linear reactive configurations. Using an automated derivative-free multi-objective optimization method, the hydrogen productivity per volume (kg H2/m3/s) can be substantially increased while concurrently reducing the peak reaction temperature. Specifically, by allowing the coupled simulation framework to change the distribution and amount of catalyst, along with channel diameter, feed flow rate and inlet temperature, hydrogen productivity can be increased up to 1.8 times over previous literature values with a reduction in peak metal temperature of about 40 °C, or increased by about 1.6 times with a reduction in peak reactor metal temperature of about 120 °C, from a previously reported 818 °C down to below 700 °C. The presented results demonstrate the potential for design optimization in reactive systems in general, and in particular for process intensified components.