(147b) Software Tools for Molecular-Level Kinetic Modeling of Refinery and Petrochemical Reactors

The considerable interest in molecule-based models for refinery and petrochemical reactor models is challenged by the staggering complexity of the complex reaction mixtures. Clearly, the use of the computer to formulate the model would be helpful. The early pioneering work of Linda J. Broadbelt identified the key requirements to make this possible and created the first generation of software tools at the University of Delaware to accomplish the task. This talk will describe the evolution of Linda’s original into the Kinetic Modeler’s Toolbox (KMT), which organizes software tools for an automated construction, solution and optimization of detailed kinetic models.