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In the past two decades, new modeling efforts have gradually incorporated more molecular and structural detail in response to environmental and technical interests. Molecular Modeling in Heavy Hydrocarbon Conversions introduces a systematic molecule-based modeling approach with a system of chemical engineering software tools that can automate the entire model building, solution, and optimization process.
Part I shows how chemical engineering principles provide a rigorous framework for the building, solution, and optimization of detailed kinetic models for delivery to process chemists and engineers. Part II presents illustrative examples that apply this approach to the development of kinetic models for complex process chemistries, such as heavy naphtha reforming and gas oil hydroprocessing.
Molecular Modeling in Heavy Hydrocarbon Conversions develops the key tools and best possible approaches that process chemists and engineers can use to focus on the process chemistry and reaction kinetics for performing work that is repetitive or prone to human-error accurately and quickly.
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.
