Detailed Reaction Mechanism for 350-400 °C Pyrolysis of an Alkane, Aromatic, and Long-Chain Alkylaromatic Mixture

Many technologically important systems involve mixtures of fairly large molecules and relatively unselective chemistry, leading to complex product mixtures. These corresponding reaction networks are quite complex since each molecule in the feed can form many isometric intermediates and a variety of byproducts in addition to its major product. A variety of modeling methods have been developed to attempt to deal with this, but building accurate reaction mechanisms for these complicated systems is challenging, and the methodology is still under development. To showcase the advancements that have been made in automatic generation of large mechanisms, we constructed such a model for a three-component mixture containing species with up to 18 carbon atoms. The generated model is able to predict many of the major and minor products with relatively high accuracy against gold-tube batch pyrolysis data collected for this system. The high fidelity between the predicted species profiles and the experimental data is notable given the low temperature pyrolysis conditions studied, as any errors in ab initio rate parameters become more significant at lower temperatures.

Automated summary

Many technologically important systems involve complex product mixtures and reaction networks, making it challenging to build accurate reaction mechanisms. In this study, a model was developed to predict major and minor products in a three-component mixture with high accuracy.