Auto-generated chemical reaction networks for polymerization processes

In this paper we consider the application of automatic reaction network generation on a polymerization process. Such networks characterize transformations that molecules undergo until they turn into final, stable products using a graphical representation of reactions and chemical compounds. The automatic generation of such networks allows treating complex reaction systems like biological pathways or pyrolysis of hydrocarbons in an elegant manner. Complex polymerization problems like the drying of oils with high unsaturation content offer a challenge for the application of reaction network generation for polymers. A major problem arises considering polymerization processes, as the molecular species grow to the infinite size, which makes explicit representation of such molecular species prohibitive. Therefore, we introduce the so-called “monomer approach” into the field of reaction networks and adjust a methodology so that it allows us to work with polymers [1]. Please click Additional Files below to see the full abstract