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

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

TitleReaction Network Viewer (ReNView): An open-source framework for reaction path visualization of chemical reaction systems
Publication TypeJournal Article
Year of Publication2020
AuthorsGupta, U, Vlachos, DG
JournalSoftwareX
Volume11
Pagination100442
Date Published01/2020
ISSN23527110
KeywordsData compression, Graph representation, Modeling and Simulation, Project 9.5, Reaction flux analysis, Reaction network, Reaction path analysis, Visualization
Abstract

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.

URLhttps://www.osti.gov/biblio/1605336-reaction-network-viewer-renview-open-source-framework-reaction-path-visualization-chemical-reaction-systems
DOI10.1016/j.softx.2020.100442