Mathematical Modeling of Complex Reaction Systems in the Oil and Gas Industry

Auteur

Jorge Ancheyta, PhD, is Manager of Products for the Transformation of Crude Oil at the Mexican Institute of Petroluem (IMP), as well as Professor in the School of Chemical Engineering, National Polytechnic Institute of Mexico, Mexico City. He has published prodigiously on petroleum refinement, heavy oil upgrading, and related subjects. Andrey Zagoruiko, PhD, is a researcher with the Boreskov Institute of Catalysis, Novosibirsk, Russia. He has published and lectured extensively on mathematical modelling and engineering of catalytic processes, and sits on the editoral board for Reviews in Chemical Engineering and Catalysis in Industry. Andrey Elyshev, PhD, is Director of the Centre for Nature-Inspired Engineering, University of Tyumen, Russia. He has received numerous scientific grants to design novel catalysts for environmental conversion of oil and gas.

Texte du rabat

Master the fundamentals of reaction systems modeling for the age of decarbonization

Reactor design is one of the most important parts of the oil and gas industry, with reactor processes and the accompanying technologies constantly evolving to meet industry needs. A crucial component of effective reactor design is modelling complex reaction systems, which can help predict commercial performance, shape safety procedures, and more. At a time when decarbonization and clean energy transition are among the fundamental global technological challenges, it has never been more important for engineers to grasp the cutting edge of reaction system modelling.

Mathematical Modeling of Complex Reaction Systems in the Oil and Gas Industry provides a systematic introduction to this timely subject. Each chapter provides a step-by-step description of the kinetic and reactor models for a particular kind of process and its accompanying systems. Backed by voluminous experimental data and incorporating extensive simulation results, the book constitutes an indispensable contribution to the global search for clean energy solutions.

Mathematical Modeling of Complex Reaction Systems in the Oil and Gas Industry readers will also find:

• All the required tools for developing new reactor models for different reaction scales
• Detailed discussion of topics including hydrocracking of heavy oils, catalyst deactivation, oxidative regeneration of catalysts, and many more
• Extensive treatment of both steady-state and dynamic simulations
  
  Mathematical Modeling of Complex Reaction Systems in the Oil and Gas Industry is ideal for chemical and process engineers, computational chemists and modelers, catalysis researchers, and any other researchers or professionals in petrochemical engineering and the oil and gas industry.

Contenu

List of Contributors xiii

Preface xv

1 Modeling the Kinetics of Hydrocracking of Heavy Oil with Mineral Catalyst 1
Guillermo Félix, Fernando Trejo, and Jorge Ancheyta

1.1 Introduction 1

1.1.1 Reserves and Production of Heavy Crude Oils 1

1.1.2 Heavy Crude Oil Upgrading Processes 2

1.1.3 Reactions During Slurry Phase Hydrocracking 6

1.1.4 Catalysts for Hydrocracking of Heavy Crude Oils in Slurry Phase 6

1.2 Kinetic Models 7

1.2.1 General Types of Kinetic Models 8

1.2.1.1 Lumping Kinetic Models 8

1.2.1.2 Continuous Lumping Kinetic Models 8

1.2.1.3 Single-Event Kinetic Models 10

1.2.2 Kinetic Models Reported in the Literature for Hydrocracking of Heavy Crude Oils Using Dispersed Catalysts 10

1.2.2.1 Kinetic Models Based on Distillation Curves 10

1.2.2.2 Kinetic Models Based on SARA Fractions 18

1.2.3 Kinetic Models Based on Continuous Lumping 21

1.2.4 Thermodynamic Model to Predict the Asphaltenes Flocculation and Sediments Formation 22

1.3 Kinetic Parameters Estimation 24

1.3.1 Assumptions 26

1.3.2 Initialization of Parameters 27

1.3.3 Nonlinear Optimization 28

1.3.4 Objective Function 28

1.3.5 Sensitivity and Statistical Analyses 29

1.3.5.1 Perturbations 29

1.3.5.2 Parity Plots 29

1.3.5.3 Residuals 29

1.3.5.4 AIC and BIC 30

1.4 Results and Discussion 30

1.4.1 Kinetic Parameters 30

1.4.1.1 Assumptions 30

1.4.1.2 Reaction Rate Coefficients 32

1.4.1.3 Activation Energies 38

1.4.2 Accuracy of the Kinetic Models 38

1.4.2.1 SARA-Based Models 38

1.4.2.2 Distillation Curves-Based Models 41

1.4.3 Reactions in Parallel and in Series 44

1.4.4 Thermodynamic Model 45

1.4.5 General Comments 48

1.5 Conclusion 50

References 50

2 Modeling Catalyst Deactivation of Hydrotreating of Heavy Oils 56
Javier Jurado, Vicente Samano, and Jorge Ancheyta

2.1 Introduction 56

2.2 Mechanisms of Deactivation 57

2.2.1 Coking Deposition (Fouling) 59

2.2.2 Metal Deposition (Poisoning) 59

2.3 Deactivation Models 60

2.3.1 Deactivation Models by Coke Deposition 60

2.3.2 Deactivation Models by Metal Deposition 65

2.3.3 Deactivation Models by Coke and Metal Deposition 70

2.4 Development of Models for HDT Catalyst Deactivation 78

2.4.1 Important Issues 78

2.4.2 Final Remarks 82

2.5 Development of a Reactor Model for Heavy Oil Hydrotreating with Catalyst Deactivation Based on Vanadium and Coke Deposition 83

2.5.1 The Model 84

2.5.1.1 Description 84

2.5.1.2 Solution of the Model 86

2.5.1.3 Advantages of the Model 86

2.5.1.4 Procedure for Parameter Estimation 88

2.5.2 Results and Discussion 89

2.5.2.1 Profiles of Sulfur and Vanadium Concentration in Products 89

2.5.2.2 Comparison of Predictions with Literature and Proposed Model 90

2.5.2.3 Profiles of Coke and Vanadium on Catalyst 91

2.5.2.4 Final Remarks 93

2.5.3 Usefulness of the Model 95

2.5.4 Conclusion 96

2.6 Application of the Deactivation Model for Hydrotreating of Heavy Crude Oil in Bench-Scale Reactor 96

2.6.1 Properties of Heavy Oil 96

2.6.2 Properties of the Catalyst 96

2.6.3 Bench-Scale Reactor 98

2.6.4 Catalyst Activation 98

2.6.5 Operating Conditions 99

2.6.6 Characterization Methods 99

2.6.7 Parameter Estimation 100

2.6.8 Results and Discussion 101

2.6.8.1 Evolution of Sulfur and Metals Concentration in Products 101

2.6.8.2 Coke and Metals on Catalyst 102

2.6.9 Conclusion 105

Nomenclature 105

References 111

3 Simulation of the Oxidative Regeneration of Coked Catalysts: Kinetics, Catalyst Pellet, and Bed Levels 116
Sergey Zazhigalov, Osman Abdulla, and Andrey Zagoruiko

3.1 Introduction 116

3.2 Process Chemistry and Laboratory Experiments 117

3.2.1 Catalyst and Proposed Reactions 117

3.2.2 Reaction Kinetics 119

3.2.3 Experimental Setup 121

3.2.4 Experiments 124

3.3 Mathematical Model 126

3.4 Model Solution Method 132

3.5 Modeling Results 133

3.6 Conclusion 134

3.7 Notation 136

Abbreviations 136

Acknowledgment 137

References 137

4 Modeling of Unsteady-State Catalytic and Adsorption-Catalytic Processes: Novel Reactor Designs 138
Sergey Zazhigalov, Andrey Elyshev, and Andrey Zagoruiko

4.1 Introduction 138

4.2 Novel Reactor Designs for Catalytic Reverse-Flow and Adsorption-Catalytic Processes 141

4.2.1 Unsteady-State Catalytic Reverse-Flow Process 141

4.2.2 Adsorption-Catalytic Process 142

4.3 Mathematical Models of the Processes 145

4.3.1 Unsteady-State Catalytic Reverse-Flow Process 145

4.3.2 Adsorption-Catalytic Process 146

4.4 Results 148

4.4.1 Unsteady-State Catalytic Reverse-Flow Process 148

4.4.2 Adsorption-Catalytic Process 153

4.4.2.1 Reactor with Truncated Cone Entrance 153

4.4.2.2 Multisectional Reactor 156

4.5 Conclusion 164

4.6 Notation 165

Abbreviations 165

Acknowledgments 165

References 166

5 Molecular Reconstruction of Complex Hydrocarbon Mixtures for Modeling of Heavy Oil Processing 168
Nikita Glazov and Andrey Zagoruiko

5.1 Introduction 168

5.2 The Problem 168

…