Molecular Modeling in Heavy Hydrocarbon Conversions

ISBN: 9780824758516 出版年：2005 页码：263 Klein, Michael T Hou, Gang Bertolacini, Ralph CRC Press

Introduction Motivation Background Modeling Approaches Molecule-based Kinetic Modeling Strategy The Premise PART I METHODS Molecular Structure and Composition Modeling of Complex Feedstocks Introduction Analytical Characterization of Complex Feedstocks Molecular Structure Modeling: A Stochastic Approach A Case Study: Light Gas Oil Discussions And Summary Automated Reaction Network Construction of Complex Process Chemistries Introduction Reaction Network Building and Control Techniques Properties of Reaction Networks Summary and Conclusions Organizing Kinetic Model Parameters Introduction Rate Laws For Complex Reaction Networks Overview of Linear Free Energy Relationships Representative Results and Summary of Lfers for Catalytic Hydrocracking Summary and Conclusions Matching the Equation Solver to the Kinetic Model Type Introduction Mathematical Background Experiments Results and Discussion. Summary and Conclusions Integration of Detailed Kinetic Modeling Tools and Model Delivery Technology Introduction Integration of Detailed Kinetic Modeling Tools KMT Development and Model Delivery Summary PART II APPLICATIONS Molecule-Based Kinetic Modeling of Naphtha Reforming Introduction Modeling Approach Model Development Automated Model Building The Model For C14 Naphtha Reforming Model Validation Summary and Conclusions Mechanistic Kinetic Modeling of Heavy Paraffin Hydrocracking Introduction Mechanistic Modeling Approach Model Development. Model Results and Validation Extension to C80 Model Summary and Conclusions Molecule-Based Kinetic Modeling of Naphtha Hydrotreating Introduction Modeling Approach Model Development Results and Discussion Summary and Conclusions Automated Kinetic Modeling of Gas Oil Hydroprocessing Introduction Modeling Approach Model Development Results and Discussion Summary and Conclusions Molecular Modeling of Fluid Catalytic Cracking Introduction Model Pruning Strategies For Mechanistic Modeling Kinetics Model Diagnostics and Results Mechanistic Model Learning as a Basis for Pathways Level Modeling Pathways Modeling Summary and Conclusions Automated Kinetic Modeling of Naphtha Pyrolysis Introduction Current Approach to Model Building Pyrolysis Model Development Reaction Network Diagnostics Parameter Estimation Summary And Conclusions Summary and Conclusions