Computational Flow Modeling for Chemical Reactor Engineering (Process Systems Engineering)

Cover......Page 1
Computational Flow Modeling for Chemical Reactor Engineering......Page 4
ISBN: 0-12-576960-1......Page 5
Dedication......Page 6
CONTENTS......Page 8
PREFACE......Page 12
PART I INTRODUCTION......Page 16
1. REACTOR ENGINEERING AND FLOW MODELING......Page 18
1.1. CHEMICAL REACTOR ENGINEERING (CRE)......Page 22
1.2. COMPUTATIONAL FLOW MODELING (CFM)......Page 34
1.3. CFM FOR CRE......Page 40
PART II COMPUTATIONAL FLOW MODELING......Page 48
2.1. BASIC GOVERNING EQUATIONS......Page 50
2.1.1. Conservation of Mass......Page 51
2.1.2. Conservation of Momentum......Page 53
2.1.4. Analysis/Simplification of Governing Equations......Page 55
2.2. AUXILIARY EQUATIONS......Page 59
2.3. BOUNDARY CONDITIONS......Page 60
2.3.1. Inlet......Page 62
2.3.2. Outlet......Page 64
2.3.3. Walls......Page 65
2.3.4. Symmetry/Periodic/Cyclic......Page 66
2.4. DISCUSSION......Page 67
2.5. SUMMARY......Page 69
3.1. INTRODUCTION......Page 72
3.2.1. Statistical Approach......Page 73
3.2.2. Structural Approach......Page 75
3.2.3. Deterministic Approach......Page 76
3.3. MODELING APPROACHES......Page 77
3.3.1. Direct Numerical Simulation (DNS)......Page 78
3.3.2. Large Eddy Simulations (LES)......Page 79
12.2. CFD MODELING OF GAS–SOLID REACTORS......Page 0
3.4. TURBULENCE MODELS BASED ON RANS......Page 83
3.4.1. Eddy Viscosity Models......Page 84
3.4.2. Reynolds Stress Models......Page 91
3.4.3. Scalar Transport Models......Page 94
3.5. SUMMARY......Page 96
4.1. INTRODUCTION......Page 100
4.1.1. Types of Multiphase Flows......Page 101
4.1.2. Modeling Approaches......Page 102
4.2. MODELING DISPERSED MULTIPHASE FLOWS......Page 105
4.2.1. Volume of Fluid (VOF) Approach......Page 106
4.3.1. Flow Processes in Porous Media......Page 127
4.4. SUMMARY......Page 129
APPENDIX 4.1. TIME SCALES FOR DISPERSED MULTIPHASE FLOWS (FROM PEIRANO AND LECKNER, 1998)......Page 133
A4.2.1. Drag Coefficient for Single Particle......Page 134
A4.2.2. Drag Coefficient for Multi-particle Systems......Page 135
APPENDIX 4.3. INTERPHASE HEAT AND MASS TRANSFER CORRELATIONS......Page 136
5.1. INTRODUCTION......Page 138
5.2. TURBULENT REACTIVE MIXING......Page 139
5.3. MODELING APPROACHES......Page 146
5.3.1. Direct Numerical Simulations (DNS)......Page 147
5.3.2. Large Eddy Simulation (LES)......Page 148
5.4. RANS-BASED MODELS OF REACTIVE FLOW PROCESSES......Page 149
5.4.1. Closure Models/PDF-based Models......Page 152
5.4.2. Phenomenological (non-PDF) Models......Page 156
5.5. MULTIPHASE REACTIVE FLOW PROCESSES......Page 159
5.6. SUMMARY......Page 162
6.1. INTRODUCTION......Page 166
6.2. FINITE VOLUME METHOD......Page 168
6.2.1. Discretization of Governing Model Equations......Page 169
6.2.2. Solution of Algebraic Equations......Page 177
6.3. FINITE VOLUME METHOD FOR CALCULATION OF FLOW FIELD......Page 180
6.3.1. Co-located and Staggered Grid Arrangement......Page 181
6.3.3. Implementation of Boundary Conditions......Page 186
6.4. FINITE VOLUME METHOD FOR UNSTEADY FLOWS......Page 188
6.5. APPLICATION OF FINITE VOLUME METHOD......Page 190
6.5.1. Solution Domain and Computational Grid......Page 193
6.5.2. Convergence and Error Analysis......Page 194
6.5.3. Simulations with Low Viscosity Fluid......Page 198
6.6. SUMMARY......Page 200
7.1. SIMULATION OF TURBULENT FLOWS......Page 206
7.2.1. Volume of Fluid (VOF) Approach......Page 212
7.3. SIMULATION OF REACTIVE FLOWS......Page 239
7.4.1. Complex Geometry......Page 242
7.4.2. Enhancing Convergence Performance......Page 245
7.4.3. Error Analysis of Complex Simulations......Page 247
7.5. SUMMARY......Page 248
8.1. MAPPING A COMPUTATIONAL FLOW MODEL ON A COMPUTER......Page 252
8.2. PRE-PROCESSORS......Page 255
8.3. SOLVERS......Page 259
8.4. POST-PROCESSORS......Page 261
8.5. SUMMARY......Page 263
PART III CFM FOR CRE......Page 264
9. FLOW MODELING FOR REACTOR ENGINEERING......Page 266
9.1. REACTOR ENGINEERING METHODOLOGY......Page 267
9.3.1. Capacity Enhancement of an Existing OXY Reactor......Page 279
9.3.2. Methodology to Simulate Flow in an OXY Reactor......Page 281
9.3.3. Fluid Dynamics of OXY Reactor......Page 282
9.4. EXAMPLE 3: BUBBLE COLUMN REACTOR......Page 287
9.5. EXAMPLE 4: FCC REGENERATOR......Page 294
9.5.1. Modeling Approach......Page 296
9.5.2. Regenerator Performance Model......Page 299
9.5.4. CFD Model......Page 301
9.6. SUMMARY......Page 304
PART IV APPLICATIONS......Page 306
10. STIRRED REACTORS......Page 308
10.1. ENGINEERING OF STIRRED REACTORS......Page 309
10.2. CFD-BASED MODELING OF STIRRED REACTORS......Page 313
10.3. COMPUTATIONAL SNAPSHOT APPROACH......Page 315
10.3.1. Simulation of Flow Generated by a Disc (Rushton) Turbine......Page 318
10.3.2. Simulation of Flow Generated by an Impeller of Different Shape......Page 324
10.3.3. Simulation of Flow Generated by Multiple Impellers......Page 327
10.3.4. Simulation of Multiphase Flows......Page 334
10.4. APPLICATION TO REACTOR ENGINEERING......Page 341
10.5. SUMMARY......Page 346
11. BUBBLE COLUMN REACTORS......Page 350
11.1. ENGINEERING OF BUBBLE COLUMN REACTORS......Page 351
11.2. CFD-BASED MODELING OF BUBBLE COLUMN REACTORS......Page 355
11.3. APPLICATION TO REACTOR ENGINEERING......Page 378
11.4. SUMMARY......Page 383
APPENDIX 11.1: MULTIGROUP MODEL TO SIMULATE BUBBLE SIZE DISTRIBUTION......Page 386
12. FLUIDIZED BED REACTORS......Page 390
12.1. ENGINEERING FLUIDIZED BED REACTORS......Page 391
12.1.2. Reactor Engineering......Page 396
12.2.1. Discrete Particle Models (DPM)......Page 400
12.2.2. Granular Flow Models (GFM)......Page 404
12.3. APPLICATIONS TO REACTOR ENGINEERING......Page 417
12.4. SUMMARY......Page 423
13.1. FIXED BED REACTORS......Page 426
13.1.1. Radial Flow Fixed Bed Reactors......Page 428
13.1.2. Brief Review of Modeling of Fixed Bed Reactors......Page 436
13.2. TRICKLE BED REACTORS/PACKED COLUMN REACTORS......Page 438
13.3. OTHER REACTORS......Page 442
13.4. SUMMARY......Page 444
PART V EPILOGUE......Page 448
14. EPILOGUE......Page 450
NOTATION......Page 456
AUTHOR INDEX......Page 462
SUBJECT INDEX......Page 468
COLOUR PLATE SECTION......Page 226
TrUe LiAr......Page 475