Molecular Modeling in Heavy Hydrocarbon Conversions,9780824758516

Molecular Modeling in Heavy Hydrocarbon Conversions

by ;
ISBN13: 9780824758516
ISBN10: 082475851X
Format: Hardcover
Pub. Date: 2005-09-28
Publisher(s): CRC Press
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Summary

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.

Table of Contents

Chapter 1 Introduction 1(10)
1.1 Motivation
1(1)
1.2 Background
2(2)
1.3 Modeling Approaches
4(1)
1.4 Molecule-based Kinetic Modeling Strategy
5(1)
1.5 The Premise
6(1)
References
7(4)
Part I Methods
Chapter 2 Molecular Structure and Composition Modeling of Complex Feedstocks
11(24)
2.1 Introduction
11(2)
2.2 Analytical Characterization of Complex Feedstocks
13(1)
2.3 Molecular Structure Modeling: A Stochastic Approach
14(13)
2.3.1 Probability Density Functions (PDFs)
15(6)
2.3.1.1 PDFs Used to Describe Complex Mixtures
16(1)
2.3.1.2 Molecular Structural Attributes
17(1)
2.3.1.3 Appropriate PDF Forms
18(1)
2.3.1.4 Discretization, Truncation, and Renormalization
19(2)
2.3.1.5 Conditional Probability
21(1)
2.3.2 Monte Carlo Construction
21(4)
2.3.2.1 Monte Carlo Sampling Protocol
21(1)
2.3.2.2 Optimal Representation of a Complex Feedstock
22(2)
2.3.2.3 Sample Size
24(1)
2.3.3 Quadrature Molecular Sampling
25(14)
2.3.3.1 Quadrature Sampling Protocol
25(2)
2.3.3.2 Fine-Tuning the Quadrature Molecular Representation
27(1)
2.4 A Case Study: Light Gas Oil
27(4)
2.5 Discussions and Summary
31(1)
References
32(3)
Chapter 3 Automated Reaction Network Construction of Complex Process Chemistries
35(22)
3.1 Introduction
35(4)
3.2 Reaction Network Building and Control Techniques
39(12)
3.2.1 Preprocessing Methodologies
39(6)
3.2.1.1 Rule-Based Model Building
39(3)
3.2.1.2 Seeding and Deseeding
42(3)
3.2.2 In Situ Processing Methodologies
45(3)
3.2.2.1 Generalized Isomorphism Algorithm as an On-the-Fly Lumping Tool
45(2)
3.2.2.2 Stochastic Rules for Reaction Site Sampling
47(1)
3.2.3 Postprocessing Methodologies
48(3)
3.2.3.1 Generalized Isomorphism-Based Late Lumping
48(1)
3.2.3.2 Species-Based and Reaction-Based Model Reduction
48(3)
3.3 Properties of Reaction Networks
51(3)
3.3.1 Properties of Species
51(2)
3.3.2 Properties of Reactions
53(1)
3.3.3 Characterization of the Reaction Network
54(1)
3.4 Summary and Conclusions
54(1)
References
55(2)
Chapter 4 Organizing Kinetic Model Parameters
57(22)
4.1 Introduction
57(1)
4.2 Rate Laws For Complex Reaction Networks
58(7)
4.2.1 Kinetic Rate Laws at the Pathways Level
59(4)
4.2.2 Kinetic Rate Laws at the Mechanistic Level
63(2)
4.3 Overview of Linear Free Energy Relationships
65(5)
4.4 Representative Results and Summary of LFERS for Catalytic Hydrocracking
70(5)
4.5 Summary and Conclusions
75(1)
References
75(4)
Chapter 5 Matching the Equation Solver to the Kinetic Model Type
79(12)
5.1 Introduction
79(1)
5.2 Mathematical Background
80(3)
5.2.1 Underlying Numerical Methods for Solving DKM Systems
80(1)
5.2.2 Stiffness in DKM Systems
81(1)
5.2.3 Sparseness in DKM Systems
82(1)
5.3 Experiments
83(2)
5.3.1 Candidate DKMs
83(1)
5.3.2 Candidate Solvers
83(2)
5.3.3 Experiment Setup
85(1)
5.4 Results and Discussion
85(4)
5.4.1 Pathways-Level DKM
86(1)
5.4.2 Mechanistic-Level DKM
87(1)
5.4.3 DKM Model Solving Guidelines
88(1)
5.5 Summary and Conclusions
89(1)
References
89(2)
Chapter 6 Integration of Detailed Kinetic Modeling Tools and Model Delivery Technology
91(18)
6.1 Introduction
91(1)
6.2 Integration of Detailed Kinetic Modeling Tools
92(8)
6.2.1 The Integrated Kinetic Modeler's Toolbox
92(4)
6.2.1.1 The Molecule Generator (MolGen)
92(2)
6.2.1.2 The Reaction Network Generator (NetGen)
94(1)
6.2.1.3 The Model Equation Generator (EqnGen)
95(1)
6.2.1.4 The Model Solution Generator (SolGen)
95(1)
6.2.2 Parameter Optimization and Property Estimation
96(3)
6.2.2.1 The Parameter Optimization (ParOpt) Framework
96(1)
6.2.2.2 Optimization Algorithms
96(2)
6.2.2.3 The Objective Function
98(1)
6.2.2.4 Property Estimation of Mixtures
98(1)
6.2.2.5 The End-to-End Optimization Strategy
99(1)
6.2.3 Conclusions
99(1)
6.3 KMT Development and Model Delivery
100(3)
6.3.1 Platform and Porting
100(2)
6.3.2 Data Issues
102(1)
6.3.3 User Interface Issues
102(1)
6.3.4 Documentation Issues
103(1)
6.3.5 Lessons Learned
103(1)
6.4 Summary
103(1)
References
104(5)
Part II Applications
Chapter 7 Molecule-Based Kinetic Modeling of Naphtha Reforming
109(14)
7.1 Introduction
109(1)
7.2 Modeling Approach
110(1)
7.3 Model Development
111(6)
7.3.1 Dehydrocyclization
112(2)
7.3.2 Hydrocracking
114(1)
7.3.3 Hydrogenolysis
115(1)
7.3.4 Paraffin Isomerization
115(1)
7.3.5 Naphthene Isomerization
116(1)
7.3.6 Dehydrogenation (Aromatization)
116(1)
7.3.7 Dealkylation
116(1)
7.3.8 Coking
117(1)
7.4 Automated Model Building
117(1)
7.5 The Model For C14 Naphtha Reforming
118(1)
7.6 Model Validation
119(2)
7.7 Summary and Conclusions
121(1)
References
121(2)
Chapter 8 Mechanistic Kinetic Modeling of Heavy Paraffin Hydrocracking
123(18)
8.1 Introduction
123(1)
8.2 Mechanistic Modeling Approach
123(3)
8.3 Model Development
126(9)
8.3.1 Reaction Mechanism
126(1)
8.3.2 Reaction Families
127(4)
8.3.2.1 Dehydrogenation and Hydrogenation
127(1)
8.3.2.2 Protonation and Deprotonation
127(1)
8.3.2.3 Hydride and Methyl Shift
128(1)
8.3.2.4 PCP Isomerization
129(1)
8.3.2.5 I3-Scission
130(1)
8.3.2.6 Inhibition Reaction
130(1)
8.3.3 Automated Model Building
131(2)
8.3.4 Kinetics: Quantitative Structure Reactivity Correlations
133(1)
8.3.5 The C16 Paraffin Hydrocracking Model at the Mechanistic Level
134(1)
8.4 Model Results and Validation
135(2)
8.5 Extension to C80 Model
137(1)
8.6 Summary and Conclusions
138(1)
References
139(2)
Chapter 9 Molecule-Based Kinetic Modeling of Naphtha Hydrotreating
141(18)
9.1 Introduction
141(1)
9.2 Modeling Approach
142(2)
9.3 Model Development
144(10)
9.3.1 Reaction Families
144(8)
9.3.1.1 Reactions of Sulfur Compounds: Desulfurization and Saturation
145(6)
9.3.1.2 Olefin Hydrogenation
151(1)
9.3.1.3 Aromatic Saturation
151(1)
9.3.1.4 Denitrogenation
151(1)
9.3.2 Reaction Kinetics
152(1)
9.3.3 Automated Model Building
153(1)
9.4 Results and Discussion
154(1)
9.4.1 The Naphtha Hydrotreating Model
154(1)
9.4.2 Model Optimization and Validation
154(1)
9.5 Summary and Conclusions
155(2)
References
157(2)
Chapter 10 Automated Kinetic Modeling of Gas Oil Hydroprocessing
159(24)
10.1 Introduction
159(1)
10.2 Modeling Approach
160(6)
10.3 Model Development
166(12)
10.3.1 Feedstock Characterization and Construction
166(1)
10.3.2 Reaction Families
167(8)
10.3.2.1 Reactions of Aromatics and Hydroaromatics
168(4)
10.3.2.2 Reactions of Naphthenes
172(1)
10.3.2.3 Reactions of Paraffins
173(1)
10.3.2.4 Reactions of Olefins
173(1)
10.3.2.5 Reactions of Sulfur Compounds
173(1)
10.3.2.6 Reactions of Nitrogen Compounds
174(1)
10.3.3 Kinetics: LHHW Formalism
175(2)
10.3.4 Automated Model Building
177(1)
10.4 Results and Discussion
178(1)
10.5 Summary and Conclusions
179(2)
References
181(2)
Chapter 11 Molecular Modeling of Fluid Catalytic Cracking
183(22)
11.1 Introduction
183(1)
11.2 Model Pruning Strategies For Mechanistic Modeling
184(7)
11.2.1 Mechanistic Modeling
184(1)
11.2.2 Rules Based Reaction Modeling
184(7)
11.2.2.1 Reaction Rules
184(2)
11.2.2.2 Stochastic Rules
186(5)
11.3 Kinetics
191(2)
11.3.1 Intrinsic Kinetics
191(1)
11.3.2 Coking Kinetics
192(1)
11.4 Model Diagnostics and Results
193(1)
11.5 Mechanistic Model Learning as a Basis for Pathways Level Modeling
194(1)
11.6 Pathways Modeling
194(9)
11.6.1 Pathways Model Development Approach
195(1)
11.6.2 Pathways Level Reaction Rules
196(2)
11.6.2.1 Cracking Reactions
196(1)
11.6.2.2 Isomerization Reactions
197(1)
11.6.2.3 Methyl Shift Reactions
198(1)
11.6.2.4 Hydrogenation and Dehydrogenation Reactions
198(1)
11.6.2.5 Aromatization
198(1)
11.6.3 Coking Kinetics
198(1)
11.6.4 Gas Oil Composition
199(1)
11.6.5 Model Diagnostics and Results
199(4)
11.7 Summary and Conclusions
203(1)
References
203(2)
Chapter 12 Automated Kinetic Modeling of Naphtha Pyrolysis
205(16)
12.1 Introduction
205(1)
12.2 Current Approach to Model Building
206(1)
12.3 Pyrolysis Model Development
207(4)
12.3.1 Reaction Rules
208(13)
12.3.1.1 Initiation
208(1)
12.3.1.2 Hydrogen Abstraction
208(1)
12.3.1.3 β-Scission
209(1)
12.3.1.4 Radical Addition to Olefins
210(1)
12.3.1.5 Diels–Alder Reaction
210(1)
12.3.1.6 Termination Reactions
211(1)
12.4 Contribution of Reaction Families
211(3)
12.5 Reaction Network Diagnostics
214(1)
12.6 Parameter Estimation
215(501)
12.7 Summary and Conclusions
716
References
218(3)
Chapter 13 Summary and Conclusions
221(10)
13.1 Summary
221(8)
13.1.1 Molecular Structure and Composition Modeling of Complex Feedstocks
222(1)
13.1.2 Automated Reaction Network Building of Complex Process Chemistries
223(1)
13.1.3 Kinetic Rate Organization and Evaluation of Complex Process Chemistries
224(1)
13.1.4 Model Solving Techniques for Detailed Kinetic Models
224(1)
13.1.5 Integration of Detailed Kinetic Modeling Tools and Model Delivery Technology
225(1)
13.1.6 Molecule-Based Kinetic Modeling of Naphtha Reforming
226(1)
13.1.7 Mechanistic Kinetic Modeling of Heavy Paraffin Hydrocracking
226(1)
13.1.8 Molecule-Based Kinetic Modeling of Naphtha Hydrotreating
227(1)
13.1.9 Automated Kinetic Modeling of Gas Oil Hydroproces sing
228(1)
13.1.10 Molecular Modeling of Fluid Catalytic Cracking
229(1)
13.1.11 Automated Kinetic Modeling of Naphtha Pyrolysis
229(1)
13.2 Conclusions
229(2)
Index 231

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