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

• Record Nr.: UNINA9911019396203321
• Autore: Ancheyta Jorge
• Pubbl/distr/stampa: Newark : , : John Wiley & Sons, Incorporated, , 2024; ©2024
• ISBN: 9781394220038; 9781394220021
• Edizione: [1st ed.]
• Descrizione fisica: 1 online resource (482 pages)
• Altri autori (Persone): ZagoruikoAndrey; ElyshevAndrey
• Disciplina: 541.39015118
• Soggetti: Mathematical models; Chemical processes
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Nota di contenuto: Cover -- Title Page -- Copyright Page -- Contents -- List of Contributors -- Preface -- Chapter 1 Modeling the Kinetics of Hydrocracking of Heavy Oil with Mineral Catalyst -- 1.1 Introduction -- 1.1.1 Reserves and Production of Heavy Crude Oils -- 1.1.2 Heavy Crude Oil Upgrading Processes -- 1.1.3 Reactions During Slurry Phase Hydrocracking -- 1.1.4 Catalysts for Hydrocracking of Heavy Crude Oils in Slurry Phase -- 1.2 Kinetic Models -- 1.2.1 General Types of Kinetic Models -- 1.2.1.1 Lumping Kinetic Models -- 1.2.1.2 Continuous Lumping Kinetic Models -- 1.2.1.3 Single-Event. Kinetic Models -- 1.2.2 Kinetic Models Reported in the Literature for Hydrocracking of Heavy Crude Oils Using Dispersed Catalysts -- 1.2.2.1 Kinetic Models Based on Distillation Curves -- 1.2.2.2 Kinetic Models Based on SARA Fractions -- 1.2.3 Kinetic Models Based on Continuous Lumping -- 1.2.4 Thermodynamic Model to Predict the Asphaltenes Flocculation and Sediments Formation -- 1.3 Kinetic Parameters Estimation -- 1.3.1 Assumptions -- 1.3.2 Initialization of Parameters -- 1.3.3 Nonlinear Optimization -- 1.3.4 Objective Function -- 1.3.5 Sensitivity and Statistical Analyses -- 1.3.5.1 Perturbations -- 1.3.5.2 Parity Plots -- 1.3.5.3 Residuals -- 1.3.5.4 AIC and BIC -- 1.4 Results and Discussion ; -- 1.4.1 Kinetic Parameters -- 1.4.1.1 Assumptions -- 1.4.1.2 Reaction Rate Coefficients -- 1.4.1.3 Activation Energies -- 1.4.2 Accuracy of the Kinetic Models -- 1.4.2.1 SARA-Based. Models -- 1.4.2.2 Distillation Curves-Based Models -- 1.4.3 Reactions in Parallel and in Series -- 1.4.4 Thermodynamic Model -- 1.4.5 General Comments -- 1.5 Conclusion -- References -- Chapter 2 Modeling Catalyst Deactivation of Hydrotreating of Heavy Oils -- 2.1 Introduction -- 2.2 Mechanisms of Deactivation -- 2.2.1 Coking Deposition (Fouling) -- 2.2.2 Metal Deposition (Poisoning).; 2.3 Deactivation Models -- 2.3.1 Deactivation Models by Coke Deposition -- 2.3.2 Deactivation Models by Metal Deposition -- 2.3.3 Deactivation Models by Coke and Metal Deposition -- 2.4 Development of Models for HDT Catalyst Deactivation -- 2.4.1 Important Issues -- 2.4.2 Final Remarks -- 2.5 Development of a Reactor Model for Heavy Oil Hydrotreating with Catalyst Deactivation Based on Vanadium and Coke Deposition -- 2.5.1 The Model -- 2.5.1.1 Description -- 2.5.1.2 Solution of the Model -- 2.5.1.3 Advantages of the Model -- 2.5.1.4 Procedure for Parameter Estimation -- 2.5.2 Results and Discussion -- 2.5.2.1 Profiles of Sulfur and Vanadium Concentration in Products -- 2.5.2.2 Comparison of Predictions with Literature and Proposed Model -- 2.5.2.3 Profiles of Coke and Vanadium on Catalyst -- 2.5.2.4 Final Remarks -- 2.5.3 Usefulness of the Model -- 2.5.4 Conclusion -- 2.6 Application of the Deactivation Model for Hydrotreating of.Heavy Crude Oil in Bench-Scale Reactor -- 2.6.1 Properties of Heavy Oil -- 2.6.2 Properties of the Catalyst -- 2.6.3 Bench-Scale Reactor -- 2.6.4 Catalyst Activation -- 2.6.5 Operating Conditions -- 2.6.6 Characterization Methods -- 2.6.7 Parameter Estimation -- 2.6.8 Results and Discussion -- 2.6.8.1 Evolution of Sulfur and Metals Concentration in Products -- 2.6.8.2 Coke and Metals on Catalyst -- 2.6.9 Conclusion -- Nomenclature -- References -- Chapter 3 Simulation of the Oxidative Regeneration of Coked Catalysts: Kinetics, Catalyst Pellet, and Bed Levels -- 3.1 Introduction -- 3.2 Process Chemistry and Laboratory Experiments -- 3.2.1 Catalyst and Proposed Reactions -- 3.2.2 Reaction Kinetics -- 3.2.3 Experimental Setup -- 3.2.4 Experiments -- 3.3 Mathematical Model -- 3.4 Model Solution Method -- 3.5 Modeling Results -- 3.6 Conclusion -- 3.7 Notation -- Abbreviations -- Acknowledgment -- References.; Chapter 4 Modeling of Unsteady-State Catalytic and Adsorption-Catalytic Processes: Novel Reactor Designs -- 4.1 Introduction -- 4.2 Novel Reactor Designs for Catalytic Reverse-Flow and Adsorption-Catalytic Processes -- 4.2.1 Unsteady-State Catalytic Reverse-Flow Process -- 4.2.2 Adsorption-Catalytic Process -- 4.3 Mathematical Models of the Processes -- 4.3.1 Unsteady-State Catalytic Reverse-Flow Process -- 4.3.2 Adsorption-Catalytic Process -- 4.4 Results -- 4.4.1 Unsteady-State Catalytic Reverse-Flow Process -- 4.4.2 Adsorption-Catalytic Process -- 4.4.2.1 Reactor with Truncated Cone Entrance -- 4.4.2.2 Multisectional Reactor -- 4.5 Conclusion -- 4.6 Notation -- Abbreviations -- Acknowledgments -- References -- Chapter 5 Molecular Reconstruction of Complex Hydrocarbon Mixtures for Modeling of Heavy Oil Processing -- 5.1 Introduction -- 5.2 The Problem -- 5.3 Illustration -- 5.4 Reconstruction by Entropy Maximization (REM) -- 5.5 Stochastic Reconstruction (SR) -- 5.6 SR-EM -- 5.7 Structure-Oriented. Lumping (SOL) Method -- 5.8 State Space Representation Method -- 5.9 Molecular Type-Homologous Series Matrix -- 5.10 Conclusion -- Acknowledgment -- References -- Chapter 6 Modeling of Catalytic Hydrotreating Reactor for Production of Green Diesel -- 6.1 Introduction -- 6.2 Conversion of Vegetable Oils into Renewable Fuels -- 6.2.1 Commercial Production of Renewable ; Diesel -- 6.3 Hydrotreating Kinetic Models and Reaction Pathways -- 6.3.1 Model Compounds -- 6.3.2 Vegetable Oils -- 6.4 Models for Catalytic Deactivation -- 6.5 Reactor Modeling for Vegetable Oil Hydrotreating -- 6.5.1 Deviation from Ideal Flow Pattern -- 6.6 The Importance of Modelling Reactors for Vegetable Oil Hydrotreating -- 6.7 Study Case for the Development of Dynamic Reactor Model -- 6.7.1 .Equations.and Assumptions for Hydrotreating Reactor Modeling.; 6.7.2 Kinetic Model for Hydrotreating of Vegetable Oil -- 6.7.3 Hydrogen Consumption and Gas Generation -- 6.7.4 Solution of Reactor Models -- 6.8 Analysis and Discussion of Results -- 6.8.1 Criteria to Ensure Ideal Behaviors in Trickle-Bed Reactor -- 6.8.2 Dynamic Profiles of Feedstock and Products of a Bench-Scale Reactor for.Catalytic Hydrotreating of Vegetable Oil -- 6.8.3 Validation of Hydrotreating Reactor Model with Pilot Plant Data -- 6.8.4 Dynamic Simulation of a Non-isothermal Reactor -- 6.8.4.1 Comparison of Non-isothermal Model with Experimental Results in Isothermal Reactor -- 6.8.4.2 Comparison of Bench-Scale and Pilot-Scale. Reactor Under Non-isothermal Operating.Condition -- 6.8.5 Dynamic Simulation of an Adiabatic Commercial Reactor -- 6.8.5.1 Configuration of Hydrogen Quenching -- 6.8.5.2 Liquid-Phase. Yields and Gas Composition -- 6.9 Conclusions -- References -- Chapter 7 Modeling of Slurry-Phase Hydrocracking Reactor -- 7.1 Introduction -- 7.1.1 Characteristics of Slurry-Phase Reactors for Hydrocracking -- 7.1.1.1 Type of Reactors -- 7.1.1.2 Catalyst Properties -- 7.1.2 SPR Modeling -- 7.1.2.1 Classification -- 7.1.2.2 Model Complexity -- 7.1.2.3 Models for Slurry Reactors -- 7.2 Proposed Generalized Model -- 7.2.1 .Equations for the Generalized Model -- 7.2.2 Solids Concentration -- 7.2.3 Initial and Boundary Conditions -- 7.2.4 Estimation of Model Parameters -- 7.2.5 Gas Holdup -- 7.2.6 Gas-Liquid Mass Transfer Coefficients -- 7.2.7 Gas-Liquid. Equilibrium -- 7.2.8 Liquid-Solid and Gas-Solid Mass Transfer Coefficients -- 7.2.9 Dispersion Coefficients -- 7.2.10 Heat Transfer Coefficients -- 7.2.11 Example of Simplification of the Generalized Model -- 7.3 Simplified Models -- 7.3.1 SPR 1D Model -- 7.3.2 SPR 2D Model -- 7.3.3 Continous Stirred Tank Reactor Model -- 7.3.4 Parameters -- 7.3.5 Reaction Kinetics.; 7.3.6 Solution Method -- 7.4 Numerical Simulations -- 7.4.1 Experimental Reactors -- 7.4.1.1 Dynamic Simulations of CSTR and SPR -- 7.4.1.2 Steady-State Simulations of a SPR -- 7.4.2 Industrial-Scale Reactor -- 7.4.2.1 Dynamic Simulations of the Industrial Slurry-Phase Reactor -- 7.4.2.2 Sensitivity Analysis for the Industrial Slurry-Phase Reactor -- 7.5 Conclusions -- Nomenclature -- References -- Chapter 8 Modeling of Fischer-Tropsch Synthesis Reactor -- 8.1 Fundamentals of the Fischer-Tropsch Synthesis to Produce Clean Fuels -- 8.1.1 Fischer-Tropsch Synthesis Technology -- 8.1.2 Fischer-Tropsch Synthesis Catalysts -- 8.1.2.1 Cobalt-Based Catalysts -- 8.1.2.2 Iron-Based Catalysts -- 8.1.2.3 Catalyst Support -- 8.1.3 Fischer-Tropsch Synthesis Kinetic Models -- 8.1.3.1 Kinetic Models Developed with Iron Catalyst -- 8.1.3.2 Kinetic Models Developed with Cobalt Catalyst -- 8.1.4 General Aspects of Fischer-Tropsch Catalytic Mechanisms -- 8.1.5 The Fischer-Tropsch Synthesis Product Distribution Models -- 8.1.6 Final Remarks -- 8.2 Modeling of Catalytic Fixed-Bed Reactors for Fuels Production by Fischer-Tropsch Synthesis -- 8.2.1 Introduction -- 8.2.2 Modeling of Fixed-Bed Fischer-Tropsch Reactors -- 8.2.2.1 Classification of Fixed-Bed Fischer-Tropsch Reactor Models -- 8.2.2.2 One- and Two-Dimensional Pseudohomogeneous Model -- 8.2.2.3 One- and Two-Dimensional Heterogeneous Model -- 8.2.3 Development of a Generalized Fixed-Bed Fischer-Tropsch Reactor Model -- 8.2.3.1 General Equations.of the Model -- 8.2.3.2 Boundary ; Conditions of the Proposed Generalized Model -- 8.2.3.3 Pressure Drop -- 8.2.4 Model Parameters -- 8.2.4.1 Mass Transfer Parameters -- 8.2.4.2 Heat Transfer Parameters -- 8.2.4.3 Phase Equilibrium -- 8.2.4.4 Catalyst Particles Parameters -- 8.2.4.5 Catalytic Bed Parameters -- 8.2.5 Final Remarks.; 8.3 Importance of Proper Hydrodynamics Modeling in Fixed-Bed Fischer-Tropsch Synthesis Reactor.
• Sommario/riassunto: This book, 'Mathematical Modeling of Complex Reaction Systems in the Oil and Gas Industry', edited by Jorge Ancheyta, Andrey Zagoruiko, and Andrey Elyshev, provides a comprehensive overview of mathematical modeling techniques applied to complex chemical reaction systems within the oil and gas sector. It covers a wide range of topics, including kinetic modeling of hydrocracking, catalyst deactivation, oxidative regeneration of coked catalysts, and novel reactor designs. The book aims to equip researchers and industry professionals with advanced modeling tools to optimize processes such as heavy oil upgrading and hydrotreating for green diesel production. It is suitable for scientists, engineers, and academics involved in petrochemical research and development.