Integrating Visualization Methods with Chemical Kinetics Model Solution and Editing Tools

摘要

We developed a set of tools for visualizing, analyzing, and editing reaction networks. Three conceptual elements were covered. In the first, the reaction network was rendered in terms of species-species and species-reaction tree plots. This provided for a visual inspection of the connectivity of components in a reaction network and the paths from reactants to products. More quantitative information was provided by the second element, which represented the quantitative concentration of the composition as it evolved from reactants to products. This allowed the modeler to examine the quantitative flows of mass though the reaction network and expose flaws for editing. The third element involved a coupling of the tree visualization and model solution tools that allowed for the elimination of reactions and rebuilding of the reaction network from the visualization interface. These tools are illustrated using the production of butadiene through catalytic oxidative dehydrogenation of butane as an example.