Michael T. Klein, Gang Hou, Ralph Bertolacini, Linda J. Broadbelt, Ankush Kumar
Introduction. Methods. Molecular Structure and Composition Modeling of Complex Feedstocks. Automated Reaction Network Construction of Complex Process Chemistries. Organizing Kinetic Model Parameters. Matching the Equation Solver to the Kinetic Model Type. Integration of Detailed Kinetic Modeling Tools and Model Delivery Technology. Applications. Molecule-Based Kinetic Modeling of Naphtha Reforming. Mechanistic Kinetic Modeling of Heavy Paraffin Hydrocracking. Molecule-Based Kinetic Modeling of Naphtha Hydrotreating. Automated Kinetic Modeling of Gas Oil Hydroprocessing. Molecular Modeling of Fluid Catalytic Cracking. Automated Kinetic Modeling of Naphtha Pyrolysis. Summary and Conclusions.