Molecular Modeling in Heavy Hydrocarbon Conversions

ISBN-13: 9780824758516 / Angielski / Twarda / 2005 / 264 str.

Dave Klein; Michael T. Klein; Klein T. Klein

Opis

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.

Spis treści

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

O autorze

Michael T. Klein, Gang Hou, Ralph Bertolacini, Linda J. Broadbelt, Ankush Kumar