Multi‐Scale Simulation of a Novel Integrated Reactor for Hydrogen Production by Ammonia Decomposition

A novel reactor concept for ammonia decomposition utilizing tail gas from a purification unit as heat supply is presented. The designed micro‐structured reactor integrates both endothermic ammonia decomposition and exothermic tail gas combustion. The reactor and corresponding process are simulated using a mathematical multi‐scale model, which combines the results of multiple detailed computational fluid dynamics simulations into a fast surrogate model. The latter is coupled with a process simulation software via a so‐called container to simulate the entire process. The efficiency of the presented reactor concept is determined and benefits over alternative approaches are highlighted. A new concept for hydrogen production by ammonia decomposition using tail gas from a pressure swing adsorption unit in an integrated micro‐structured reactor is presented. A multi‐scale process simulation model is provided, which combines process simulation with a surrogate reactor model derived from computational fluid dynamics simulations.