Reaction Network Viewer (ReNView): An open-source framework for reaction path visualization of chemical reaction systems

摘要

Reaction Path Analysis (RPA) is an essential tool in identifying the key reaction pathways that drive chemical transformations of complex reaction networks. In this work, an open-source, standalone reaction path visualizer has been developed for complex reaction systems. The reaction path visualizer generates a graphical representation of the reaction network based on reaction fluxes that enables identification of dominant reaction pathways and mechanism reduction. The visualizer generates network and species visualizations given the output of a microkinetic model. The python code employed for the visualizer can easily be integrated with any chemical kinetics solver. The efficacy of the visualizer is demonstrated through three case studies.