(507f) Scale-up of a Reaction Step from Lab to Commercial Scale, Switching from Batch to Continuous Manufacturing Using a Mechanistic Modelling Approach

This work presents the journey of scaling-up a manufacturing process in a multi-purpose plant that is focused on the reaction step. The scale-up process is based on a mechanistic modelling approach and resorts to both batch and flow data that was generated at lab scale. The modelling applied in this process is used not only to increase process understanding and further optimize the process to highest performance possible, but also to guide the outcome in terms of process safety.

The case-study to be shown is composed of a multi reaction mechanism, comprising one very exothermic reaction, in a gas-liquid system that will be run at commercial scale in a continuous mode. The commercial continuous reactor is composed of several plates, where the first plate is intended to promote mixing of the gas and liquid streams, while the following plates will be use to carry out the reaction. In the last two plates, there will be a quench step, before proceeding to the downstream of the process.

The lab data was generated both in a batch reactor and also in a flow reactor. In the first reactor, it was possible to monitor not only the reaction itself by HPLC sampling of main compounds, but also following the reagent feeding profile, allowing to gathering of knowledge on reaction kinetics. Additional experiments were run at different temperatures in order to improve knowledge on the activation energy of the multiple reaction mechanism. In the continuous reactor, it was possible to gain experience on the reaction outcome in a continuous mode and to apply scale-up engineering rules. On top of that, it was possible to improve the kinetic model using screening experiments around typical process parameters (flowrate, temperature, reagent-to-starting material ratios).

With the accumulated knowledge built upon both reactors, it is possible to simulate the large scale reaction in a commercial scale continuous reactor, based on the kinetic, heat and mass transfer models derived from the lab experiments. The modelling approach developed using Dynochem will allow the optimization of the large scale conditions of the process but also a much safer scaling-up of the process to the commercial scale.