J1. Fundamental Kinetic Modeling of Industrial Reactors

Max M. Tirtowidjojo

Reaction Engineering

Engineering Science Lab., Core R&D

Dow Chemical Company

B-1226

Freeport, TX 77541

E-mail: maxt@dow.com

A fundamental kinetic model (FKM) has been developed and applied for optimizing industrial gas-phase reactors. The model predictions of reaction pathways and product distributions are based on a network of greater than 18,000 reversible elementary reactions. The rates and equilibrium constants of the reaction database are determined a priori from available experimental data and theories such as Transition State Theory, Group Additivity Contribution, Statistical Mechanics, Ab Initio Quantum Mechanics, and Rice-Ramsperger-Kassel-Marcus calculations. Even though the large reaction network database involves C, H, and Cl atoms only, the model has a wide range of applications in processes such as cracking of various hydrocarbons and chlorinated hydrocarbons, many chlorination systems, and other free radical reactions systems. In many cases, the more general applicability of FKM has helped shorten reactor model development times. Specific FKM applications on several processes will be discussed as examples to highlight the model’s advantages and limitations in more detail. Often, the limitations of the model provide indications of areas for further research where both theory and experimental data are lacking.