Integrated chemical engineering tools for the building, solution, and delivery of detailed kinetic models and their industrial applications

The enormous complexity in various reaction systems has historically defied fundamental analysis. This work introduces, develops, integrates, and formalizes a systematic molecule-based detailed kinetic modeling approach and a system of chemical engineering software tools to delineate and reduce the essential elements of complexity in the modeling of complex reaction systems.; The discipline of Chemical Engineering provides a rigorous framework for the building, solution, and optimization of detailed kinetic models for delivery to process chemists and engineers. This framework begins with the stochastic modeling of molecular structure and composition, which converts a complex feedstock to a set of representative molecular structures. The graph theoretical concepts were utilized to automate the reaction network building and the Linear Free Energy Relationships (LFER) were extended and generalized to organize and estimate rate parameters. The reaction network and the rate combined together form the kernel of a kinetic model template. The automated reaction network construction was extensively exploited and enhanced to handle complex mixtures and process chemistries—especially the rule-based and isomorphism-based reaction network building enables us to build a modest size reaction network that can capture the essential chemistry and kinetically significant species. The generated network is then converted to a system of mathematical equations in the context of a reactor model. The system of equations can be solved much more efficiently than before by exploring the inherent stiffness and sparseness properties of the system. This end-to-end modeling process and thus-generated models can be solved within a parameter optimization framework to tune the model parameters by matching model results with experimental data. The above technical components for molecule-based kinetic modeling were integrated into a complete and user-friendly software package—Kinetic Modeler's Toolbox (KMT)—easily accessible to end users on routine hardware and operating system such as a low-cost and easy-to-use PC/Windows platform.; The automated molecule-based kinetic modeling approach and KMT were then successfully applied in the development of detail kinetic models for complex process chemistries, including heavy naphtha reforming, heavy paraffin hydrocracking, naphtha hydrotreating, and gas oil hydroprocessing.