molecular modeling in heavy hydrocarbon conversions

[...]... to delineate and reduce the essential elements of the complexity in the modeling of complex reaction systems This approach is then applied to the development of molecular models in heavy hydrocarbon conversion processes including catalytic reforming, hydrocracking, hydrotreating, hydroprocessing, and fluid catalytic cracking (FCC), as well as thermal cracking (pyrolysis) in the petroleum refining industry... within a short amount of time The long-term goal of this modeling program was to integrate the various chemical engineering tools for the building, solution, and delivery of detailed kinetic models into one user-friendly software package 1.4 MOLECULE-BASED KINETIC MODELING STRATEGY Figure 1.2 summarizes the molecule-based kinetic modeling strategy used in this work In the real world, the modeling goal... Naphtha Reforming 226 13.1.7 Mechanistic Kinetic Modeling of Heavy Paraffin Hydrocracking 226 13.1.8 Molecule-Based Kinetic Modeling of Naphtha Hydrotreating 227 13.1.9 Automated Kinetic Modeling of Gas Oil Hydroprocessing .228 13.1.10 Molecular Modeling of Fluid Catalytic Cracking 229 13.1.11 Automated Kinetic Modeling of Naphtha Pyrolysis .229 13.2 Conclusions ... MBNA, regarding their business strategy and technology implementation He conducts research in the interface between chemical engineering and computer science, with a special interest in the kinetic modeling of complex systems Michael T Klein is the Dean and Board of Governors Professor of Engineering at Rutgers, The State University of New Jersey Previously, Professor Klein was the Elizabeth Inez Kelley... building software The generic features of this model building capability are described in Chapters 1 to 6 and the remaining chapters are devoted to a handful of reasonably comprehensive applications Molecular Modeling in Heavy Hydrocarbon Conversions is, in this sense, the combined product of our colleagues Martin Abraham, Brian Baynes, Craig Bennett, Nazeer Bhore, Ken Bischoff, Lori Boock, Jim Burrington,... Goal Kinetic Modeling Product Properties S/P Relationships Product Molecules Kinetics Correlations Kinetics Model Template Model Solution Process Data Optimization Tuned Model FIGURE 1.2 The molecule-based kinetic modeling strategy © 2006 by Taylor & Francis Group, LLC DK1224_C001.fm Page 6 Thursday, July 14, 2005 5:37 PM 6 Molecular Modeling in Heavy Hydrocarbon Conversions This approach begins with... developed modeling approach and KMT, including heavy naphtha reforming (Chapter 7), heavy paraffin hydrocracking (Chapter 8), naphtha hydrotreating (Chapter 9), gas oil hydroprocessing (Chapter 10), and gas oil FCC (Chapter 11), as well as naphtha pyrolysis (Chapter 12) Finally, in Chapter 13, the status is summarized with a view toward future work in the area of automated detailed kinetic modeling of... kinetic models for delivery to process chemists and engineers Relevant issues include the integration of the technical components of detailed kinetic modeling, namely, the modeling of reactant structures and compositions, the automated reaction network building and the use of the model building in “what if” scenarios, the organization of kinetic rate parameters, the solution of the kinetic model in. .. American Institute of Chemical Engineers (AICHE) Linda Broadbelt is a professor in the Department of Chemical and Biological Engineering at Northwestern University She received her B.S degree in chemical engineering from The Ohio State University and graduated summa cum laude She completed her Ph.D degree in chemical engineering at the University of Delaware where she was a Du Pont Teaching Fellow in Engineering... Building of Complex Process Chemistries .223 13.1.3 Kinetic Rate Organization and Evaluation of Complex Process Chemistries .224 13.1.4 Model Solving Techniques for Detailed Kinetic Models 224 13.1.5 Integration of Detailed Kinetic Modeling Tools and Model Delivery Technology 225 13.1.6 Molecule-Based Kinetic Modeling of Naphtha Reforming 226 13.1.7 Mechanistic Kinetic Modeling . without intent to infringe. Library of Congress Cataloging -in- Publication Data Molecular modeling in heavy hydrocarbon conversions / by Michael T. Klein … [et al.]. p. cm. – (Chemical industries. Page 1 Molecular Modeling in Heavy Hydrocarbon Conversions Michael T. Klein Gang Hou Ralph J. Bertolacini Linda J. Broadbelt Ankush Kumar A CRC title, part of the Taylor & Francis imprint,. building capability are described in Chapters 1 to 6 and the remaining chapters are devoted to a handful of reasonably comprehensive applications. Molecular Modeling in Heavy Hydrocarbon Conversions