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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.
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
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