Integrating Visualization Methods with Chemical Kinetics Model Solution and Editing Tools

Abstract

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.

Molecular‐level kinetic modeling of heavy oil fluid catalytic cracking process based on hybrid structural unit and bond‐electron matrix

“…The reaction network takes the composition model and the reaction rules as inputs, to apply the rules on each molecule in the system. In this work, the automatic generation of reaction networks, and their visualization follow the same principles as those reported in previous occasions 37,38 …”

investigation of methods for modeling petroleum refining facilities to improve the reliability of predictive decision models

“…The existing methods and models require the use of a considerable amount of information on indirect parameters and the accumulation of a reference database [10,11,12]. In addition, with regard to the application of microcontrollers and computers with signifi cantly limited performance at automated workstations, it is not practical to operate high-performance computers in the appropriate conditions.…”