(243e) RING – a Rule-Based Reaction Generation Tool for Modeling Diverse Chemical Transformations

The design of chemical reactors in process plants entails the use of computational tools to model the underlying chemical transformations of complex reaction system. Such tools include automated reaction network generators which enumerate all possible reactions that constitute the large reaction network characteristic of such systems. These network generators are instrumental in mechanistic or pathway analysis and kinetic modeling of complex reaction systems.

We have developed a new computational tool, Rule Input Network Generator (RING), for the generation of reactions of diverse reaction systems, using Cheminformatics and chemical graph theory. Given a reaction system, RING can generate all possible reactions and products if the initial reactants and the rules describing the chemical transformations of the system are provided as inputs. Internally, RING represents a molecule as a chemical graph and identifies the atoms participating in a reaction based on a fragment pattern matching algorithm. The reactions are generated as a graph transformation system based on the reaction rules.

The generic framework of RING allows it to generate reactions pertaining to most organic chemical transformations involving hydrocarbons and oxygenates. RING can, therefore, generate and analyze the different reaction networks that are possible for a given reactant under different thermochemical conditions. This feature allows for the computational exploration of reaction routes for upgrading biomass or crude oil feedstock. In this talk, we will describe the components and working principles of RING and demonstrate its versatility by presenting specific examples pertaining to gas phase pyrolysis, and reactions in acidic and basic media.