Explicit molecule-based reaction network simplification: Theory and application on catalytic reforming

Abstract

The complex molecular reaction network may contain excessive reaction details, resulting in the difficulty in solving the model. To reduce the size of a complex reaction network, this work proposed a reaction network simplification algorithm. The explicit molecules can be determined from the network according to the molecular-level characterization information. The remaining non-explicit substances were defined as intermediate and terminal molecules, respectively. A reaction screening rule was proposed to select key reactions and reduce the reaction network. This work took naphtha catalytic reforming as a studying case, and a reaction network containing excessive details was generated via reaction rules. After the reaction network simplification algorithm was employed, a simplified network was obtained. The results indicate that the product yield and temperature distribution calculated through the reduced network has an excellent agreement with the complete network, and the product composition also can be computed accurately. Simultaneously, the computational efficiency is enhanced.