(42e) Utilizing Simple Heat Transfer Models for Safe Scale-Ups of Exothermic Chemistries

Sophisticated modeling of energy release in reactors can require extensive information about the chemistry and physical properties of the system. By contrast, a typical hazard evaluation may generate very good information about theoretical worst-case energy releases but may provide limited information regarding chemical kinetics-based energetics. The generation and validation of formal kinetic models for new chemistries may be a time-intensive process as well. Thus, development of some simple heat transfer models to predict temperature distribution in lab-scale reactors of varying reactor sizes, fill levels, and chemistries are illustrated.

Hazard evaluation testing that quantifies energy release, such as dynamic or adiabatic calorimetry, provides critical process safety information for desired chemistries but may not capture desired kinetics. Using simple heat transfer models, the energy release values from hazard evaluation testing are integrated with heat transfer models in COMSOL Multiphysics to predict temperature distribution within reactor set ups. These are further integrated with experimental observations for well-known chemistries to ascertain model validity.

This talk will highlight how this approach can generate insights into the safe scale-up and operation of exothermic reactions in lab-scale reactors. The talk also illustrates the application of this method to a sample scale-up problem and also compares outcomes to results from more sophisticated thermokinetic models and simulations. While the methodology employed herein is not a substitute for a thorough hazard evaluation, it can provide a scientific method to aid in reactor selection and experimental design.