The considerable interest in molecule-based models of complex feed stock structure and reaction is motivated by the need to predict product properties. This is because the molecular composition is an optimal starting point for the prediction of mixture properties. The challenge of building molecule-based models is due to the staggering complexity of the complex reaction mixtures. There will often be thousands of potential molecular and intermediate (e.g., ions or radicals) species. This explains the popularity of lumped models even in the early 1980’s, which amounted to a faithful summary of data that allowed answering questions within the space of the data base. But the new questions being asked of kinetics models changed all of this through the 1980’s. Environmental and performance optimization issues drove the models to the molecular level. While, at the time, this seemed like and obvious basis for the construction of kinetics models, there were many issues to overcome, mostly deriving from the sheer size of the kinetics models, in terms of the number of species and the size of the molecules they contained. Our research group at the University of Delaware nevertheless took up the challenge, fueled by the energy of teachers, colleagues and end users who implicitly guided the work for the better part of four decades. Today, we express this work in terms of the Kinetic Modeler’s Toolbox (KMT), which organizes software tools for an automated construction, solution and optimization of detailed kinetic models. KMT’s Composition Modeling Editor/Initial Conditions Generator (CME/ICG) transforms bulk analytical chemistry into a molecular description of the feedstock. This casts the modeling problem in molecular terms. Reactivity information is then organized in terms of quantitative linear free energy relationships. KMT’s INGen tool allows for the model equations to be built and coded on the computer. KMT’s Kinetic Model Editor (KME) allows for the solution of this chemical reaction network, in the context of the chemical reactor, which provides a prediction of the molecular composition that can then be organized into any desired commercially relevant outputs. This approach and a bit of its development chronology is illustrated through the development of molecule-based models for thermal cracking, reforming and hydrotreating.

Software tools for molecular-level kinetic modeling: Logical consequence of the influence of several generations of colleagues and educators

Macromolecular Chemistry: The Second Century

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