Reaction Mechanisms of Heteroatomic Species

The open-source software Reaction Mechanism Generator (RMG), developed by our group in python and Java, explores networks of reaction mechanisms and discovers the small set of core species (blue nodes) that are able to represents the macroscopic properties (e.g. ignition delay) of the complete reaction network by evaluating interactions of the core with the edge of the network (red nodes). Important edge species are added to the core network until a finishing criteria is reached. We are extending RMG to account for heteroatoms, especially sulfur and nitrogen, to extend RMG’s range of chemistry.