Language-oriented rule-based reaction network generation and analysis: Applications of RING

Applications of RING in the generation and analysis of complex thermochemical reaction networks are presented. Automated generation and topological network analysis features in RING allow for: (a) constructing reaction networks exhaustively in a rule-based manner, (b) identifying dominant pathways in networks using estimates of kinetic parameters, (c) hypothesis and testing of mechanisms by comparing pathway results from RING with experimental data, and (d) predicting atom-efficient synthetic routes to valuable chemicals from known chemistries and commonly available chemicals. Case studies involving three chemical systems are used to demonstrate these features in RING: (a) acid-catalyzed propane aromatization, (b) glycerol and acetone dehydration on acid catalysts, and (c) C4–C9 mono-alcohols synthesis from C2 and C3 oxygenates on acid, base, and metal catalyzed chemistries. Through these case studies, we demonstrate that RING can be used to postulate mechanisms and predict likely products for a given system, thereby guiding experimentation and computational analysis.

► Tool for rule-based network analysis in conjunction with experimental and computational data.
► Identifying dominant pathways in complex networks with computational information.
► Hypothesis of plausible mechanisms for product formation in a complex network.
► Proposing experiments to discriminate between multiple likely pathways for product formation.
► Identification of potential synthetic routes to form classes of compounds.