(413a) Colleagues in the Development of Kinetic Modeling Approaches and Tools

A 25-year journey from junior-year organic chemistry to the development of kinetic modeling approaches and software tools is described in terms of the colleagues who made it possible. These faculty and industrial mentors and collaborators and exceptionally talented student colleagues shaped the development of a program whose goal is the development of a generic modeling approach for the kinetics of complex reaction systems through its application to a wide range of kinetic modeling applications.

The common denominator of all the reaction systems studied is that they comprise multi-component mixtures of complex, often multifunctional molecules. The Chemical Engineering approach circa 1980 was to model these systems in terms of lumped pseudo-components that limited the analytical chemistry and computational burden. The downside, however, was that these lumps had no properties save their defining one. The new questions being asked of models since the mid-1980's led to the development of molecule-based modeling approaches. The Chemical Modeling approach for describing complex reactions systems was thus motivated.

Chemical Modeling sought to cast the lumped kinetic problem in molecular terms. It involved three conceptual steps. The first is the Chemical Modeling transform CM that casts the Real System problem in Model System terms. This involves analytical chemistry and computational components. The second is experimental studies to discern the underlying intrinsic chemistry and kinetics. The third is the inverse Chemical Modeling transform CM-1 that maps the Model System information into the Real System domain. This involves both the mathematical modeling issue of equation building, equation solving and optimization, as well as the kinetics issues, e.g., coupling among reactive systems, molecular weight-induced transport issues, solvent effects, and so on, that arise because of the differences between Model System experiments and Real System reactions.

The 25-year chronology that began with isolated experimental and modeling studies and has evolved into an integrated took kit is described as follows. The outstanding colleagues are described first. This is followed by a discussion of the practical application areas that helped expose the key conceptual elements of Chemical Modeling. This motivates the delineation and description of the key technical elements of Chemical Modeling. Finally, the components of the current tool set are considered in the context of today's issues and application areas