Preface |
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xv | |
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xxi | |
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Part I Chemical and Other Processing Systems |
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1 | (318) |
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1 Dynamic Process Modeling: Combining Models and Experimental Data to Solve Industrial Problems |
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3 | (32) |
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3 | (2) |
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1.1.1 Mathematical Formulation |
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4 | (1) |
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5 | (1) |
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1.2 Dynamic Process Modeling - Background and Basics |
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5 | (9) |
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1.2.1 Predictive Process Models |
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6 | (1) |
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1.2.2 Dynamic Process Modeling |
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6 | (1) |
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1.2.3 Key Considerations for Dynamic Process Models |
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7 | (2) |
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1.2.4 Modeling of Operating Procedures |
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9 | (1) |
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1.2.5 Key Modeling Concepts |
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10 | (1) |
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1.2.5.1 First-Principles Modeling |
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10 | (1) |
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1.2.5.2 Multiscale Modeling |
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10 | (1) |
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1.2.5.3 Equation-Based Modeling Tools |
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11 | (1) |
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1.2.5.4 Distributed Systems Modeling |
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12 | (1) |
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1.2.5.5 Multiple Activities from the Same Model |
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13 | (1) |
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1.2.5.6 Simulation vs. Modeling |
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13 | (1) |
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1.3 A Model-Based Engineering Approach |
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14 | (9) |
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1.3.1 High-Fidelity Predictive Models |
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14 | (2) |
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1.3.2 Model-Targeted Experimentation |
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16 | (1) |
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1.3.3 Constructing High-Fidelity Predictive Models - A Step-by-Step Approach |
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16 | (6) |
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1.3.4 Incorporating Hydrodynamics Using Hybrid Modeling Techniques |
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22 | (1) |
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1.3.5 Applying the High-Fidelity Predictive Model |
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22 | (1) |
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1.4 An Example: Multitubular Reactor Design |
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23 | (8) |
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1.4.1 Multitubular Reactors - The Challenge |
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24 | (1) |
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25 | (1) |
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25 | (4) |
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1.4.4 Detailed Design Results |
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29 | (1) |
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30 | (1) |
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31 | (4) |
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2 Dynamic Multiscale Modeling - An Application to Granulation Processes |
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35 | (32) |
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35 | (1) |
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36 | (5) |
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2.2.1 The Operation and Its Significance |
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36 | (1) |
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2.2.2 Equipment, Phenomena, and Mechanisms |
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37 | (2) |
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2.2.3 The Need for and Challenges of Modeling Granulation |
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39 | (2) |
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2.3 Multiscale Modeling of Process Systems |
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41 | (4) |
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2.3.1 Characteristics of Multiscale Models |
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41 | (2) |
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2.3.2 Approaches to Multiscale Modeling |
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43 | (2) |
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2.4 Scales of Interest in Granulation |
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45 | (7) |
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45 | (2) |
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2.4.2 Primary Particle Scale |
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47 | (1) |
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48 | (1) |
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48 | (1) |
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49 | (1) |
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50 | (2) |
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2.5 Applications of Dynamic Multiscale Modeling to Granulation |
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52 | (9) |
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52 | (3) |
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2.5.2 Fault Diagnosis for Continuous Drum Granulation |
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55 | (1) |
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2.5.3 Three-Dimensional Multiscale Modeling of Batch Drum Granulation |
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56 | (2) |
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2.5.4 DEM-PBE Modeling of Batch High-Shear Granulation |
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58 | (1) |
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2.5.5 DEM-PBE Modeling of Continuous Drum Granulation |
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59 | (2) |
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61 | (6) |
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3 Modeling of Polymerization Processes |
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67 | (38) |
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67 | (1) |
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3.2 Free-Radical Homopolymerization |
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68 | (9) |
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68 | (1) |
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3.2.2 Diffusion-Controlled Reactions |
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69 | (2) |
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3.2.2.1 Fickian Description of Reactant Diffusion |
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71 | (1) |
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3.2.2.2 Free-Volume Theory |
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72 | (1) |
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3.2.2.3 Chain Length Dependent Rate Coefficients |
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73 | (2) |
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3.2.2.4 Combination of the Free-Volume Theory and Chain Length Dependent Rate Coefficients |
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75 | (1) |
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3.2.2.5 Fully Empirical Models |
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76 | (1) |
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3.3 Free-Radical Multicomponent Polymerization |
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77 | (3) |
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77 | (1) |
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3.3.2 Pseudo-Homopolymerization Approximation |
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78 | (2) |
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3.3.3 Polymer Composition |
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80 | (1) |
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3.4 Modeling of Polymer Molecular Properties |
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80 | (10) |
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3.4.1 Molecular Weight Distribution |
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80 | (10) |
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3.5 A Practical Approach - SAN Bulk Polymerization |
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90 | (7) |
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90 | (1) |
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90 | (1) |
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91 | (1) |
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3.5.1.3 Diffusion Limitations |
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92 | (2) |
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3.5.1.4 Pseudo-Homopolymerization Approximation |
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94 | (1) |
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3.5.2 Illustrative Results |
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95 | (2) |
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97 | (8) |
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4 Modeling and Control of Proton Exchange Membrane Fuel Cells |
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105 | (32) |
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105 | (3) |
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108 | (1) |
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109 | (4) |
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4.3.1 Reactant Flow Management |
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112 | (1) |
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4.3.2 Heat and Temperature Management |
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112 | (1) |
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113 | (1) |
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4.4 PEM Fuel Cell Mathematical Model |
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113 | (15) |
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114 | (3) |
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117 | (2) |
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4.4.3 Anode Recirculation |
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119 | (1) |
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120 | (1) |
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4.4.5 Membrane Hydration Model |
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120 | (2) |
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122 | (1) |
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4.4.7 Thermodynamic Balance |
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123 | (2) |
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4.4.8 Air Compressor and DC Motor Model |
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125 | (1) |
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126 | (1) |
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127 | (1) |
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128 | (4) |
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132 | (5) |
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5 Modeling of Pressure Swing Adsorption Processes |
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137 | (36) |
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137 | (7) |
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144 | (19) |
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5.2.1 Adsorbent Bed Models |
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144 | (1) |
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5.2.2 Single-Bed Adsorber |
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145 | (1) |
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5.2.3 Adsorption Layer Model |
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146 | (1) |
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5.2.3.1 General Balance Equations |
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146 | (1) |
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147 | (1) |
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147 | (1) |
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148 | (1) |
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5.2.3.5 Equation of State |
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148 | (1) |
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5.2.3.6 Thermophysical Properties |
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148 | (1) |
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148 | (1) |
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5.2.3.8 Transport Properties |
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149 | (1) |
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5.2.3.9 Boundary Conditions |
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149 | (1) |
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5.2.4 Adsorbent Particle Model |
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150 | (1) |
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5.2.4.1 General Mass Balance Equations |
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150 | (1) |
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5.2.4.2 Local Equilibrium |
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151 | (1) |
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5.2.4.3 Linear Driving Force (LDF) |
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152 | (1) |
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5.2.4.4 Surface Diffusion |
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152 | (1) |
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153 | (1) |
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5.2.4.6 Gas-Solid Phase Equilibrium Isotherms |
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154 | (3) |
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157 | (1) |
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5.2.6 The Multibed PSA Model |
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158 | (1) |
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5.2.7 The State Transition Network Approach |
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158 | (4) |
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162 | (1) |
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5.3 Case-Study Applications |
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163 | (4) |
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165 | (1) |
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165 | (1) |
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166 | (1) |
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167 | (6) |
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6 A Framework for the Modeling of Reactive Separations |
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173 | (30) |
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173 | (1) |
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174 | (2) |
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6.3 Classification of Modeling Methods |
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176 | (2) |
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6.4 Fluid-Dynamic Approach |
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178 | (5) |
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6.5 Hydrodynamic Analogy Approach |
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183 | (5) |
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188 | (5) |
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6.7 Parameter Estimation and Virtual Experiments |
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193 | (3) |
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6.8 Benefits of the Complementary Modeling |
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196 | (3) |
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199 | (4) |
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7 Efficent Reduced Order Dynamic Modeling of Complex Reactive and Multiphase Separation Processes Using Orthogonal Collocation on Finite Elements |
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203 | (36) |
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203 | (2) |
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7.2 NEQ/OCFE Model Formulation |
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205 | (13) |
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7.2.1 Conventional and Reactive Absorption and Distillation |
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207 | (6) |
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7.2.2 Multiphase Reactive Distillation |
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213 | (5) |
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7.3 Adaptive NEQ/OCFE for Enhanced Performance |
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218 | (2) |
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7.4 Dynamic Simulation Results |
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220 | (14) |
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7.4.1 Reactive Absorption of NOx |
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220 | (1) |
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7.4.1.1 Process Description |
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220 | (3) |
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7.4.1.2 Dynamic Simulation Results |
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223 | (2) |
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7.4.2 Ethyl Acetate Production via Reactive Distillation |
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225 | (1) |
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7.4.2.1 Process Description |
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225 | (2) |
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7.4.2.2 Dynamic Simulation Results |
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227 | (4) |
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7.4.3 Butyl Acetate Production via Reactive Multiphase Distillation |
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231 | (1) |
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7.4.3.1 Process Description |
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231 | (1) |
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7.4.3.2 Dynamic Simulation Results |
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232 | (2) |
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234 | (5) |
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8 Modeling of Crystallization Processes |
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239 | (48) |
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239 | (1) |
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240 | (3) |
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8.2.1 Crystallization Methods |
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241 | (1) |
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8.2.1.1 Recrystallization Methods |
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241 | (1) |
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242 | (1) |
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8.3 Solubility Predictions |
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243 | (8) |
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243 | (1) |
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8.3.2 Correlative Thermodynamic |
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244 | (1) |
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8.3.3 Predictive Thermodynamic |
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244 | (1) |
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8.3.3.1 Jouyban-Acree Model |
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245 | (1) |
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245 | (1) |
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246 | (1) |
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247 | (1) |
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8.3.3.5 Solubility and Activity Coefficient Relationship |
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247 | (1) |
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8.3.4 Solubility Examples |
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247 | (3) |
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8.3.5 Solution Concentration Measurement Process Analytical Tools |
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250 | (1) |
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8.4 Crystallization Mechanisms |
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251 | (5) |
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251 | (1) |
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8.4.1.1 Modeling Nucleation |
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252 | (2) |
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8.4.2 Growth and Dissolution |
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254 | (1) |
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8.4.3 Agglomeration and Aggregation |
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255 | (1) |
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255 | (1) |
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8.5 Population, Mass, and Energy Balances |
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256 | (8) |
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256 | (1) |
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257 | (1) |
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8.5.2.1 Method of Moments |
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257 | (1) |
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8.5.2.2 Discretization Method |
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258 | (6) |
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8.5.3 Mass and Energy Balances |
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264 | (1) |
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8.6 Crystal Characterization |
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264 | (2) |
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264 | (1) |
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265 | (1) |
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8.6.3 Crystal Distribution |
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265 | (1) |
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8.6.4 Particle Measurement Process Analytical Tools |
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266 | (1) |
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8.7 Solution Environment and Model Application |
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266 | (4) |
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8.7.1 Simulation Environment |
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266 | (1) |
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8.7.2 Experimental Design |
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267 | (1) |
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8.7.3 Parameter Estimation |
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268 | (1) |
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269 | (1) |
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270 | (6) |
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8.8.1 Example 1: Antisolvent Feedrate Optimization |
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270 | (4) |
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8.8.2 Example 2: Optimal Seeding in Cooling Crystallization |
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274 | (2) |
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276 | (11) |
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9 Modeling Multistage Flash Desalination Process - Current Status and Future Development |
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287 | (32) |
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287 | (2) |
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9.2 Issues in MSF Desalination Process |
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289 | (3) |
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9.3 State-of-the-Art in Steady-State Modeling of MSF Desalination Process |
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292 | (11) |
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9.3.1 Scale Formation Modeling |
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299 | (2) |
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9.3.1.1 Estimation of Dynamic Brine Heater Fouling Profile |
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301 | (1) |
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9.3.1.2 Modeling the Effect of NCGs |
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301 | (1) |
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9.3.1.3 Modeling of Environmental Impact |
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302 | (1) |
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9.4 State-of-the-Art in Dynamic Modeling of MSF Desalination Process |
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303 | (5) |
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308 | (4) |
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9.5.1 Steady-State Operation |
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308 | (3) |
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311 | (1) |
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312 | (3) |
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312 | (1) |
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9.6.2 Steady-State and Dynamic Simulation |
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313 | (1) |
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9.6.3 Tackling Environmental Issues |
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313 | (1) |
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9.6.4 Process Optimization |
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314 | (1) |
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315 | (4) |
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Part II Biological, Bio-Processing and Biomedical Systems |
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319 | (264) |
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10 Dynamic Models of Disease Progression: Toward a Multiscale Model of Systemic Inflammation in Humans |
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321 | (48) |
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321 | (1) |
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322 | (6) |
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10.2.1 In-Silico Modeling of Inflammation |
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323 | (2) |
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10.2.2 Multiscale Models of Human Endotoxemia |
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325 | (2) |
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327 | (1) |
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328 | (12) |
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10.3.1 Developing a Multilevel Human Inflammation Model |
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328 | (1) |
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10.3.1.1 Identification of the Essential Transcriptional Responses |
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328 | (2) |
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10.3.1.2 Modeling Inflammation at the Cellular Level |
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330 | (5) |
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10.3.1.3 Modeling Inflammation at the Systemic Level |
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335 | (1) |
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10.3.1.4 Modeling Neuroendocrine-Immune System Interactions |
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336 | (2) |
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10.3.1.5 Modeling the Effect of Endotoxin Injury on Heart Rate Variability |
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338 | (2) |
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340 | (20) |
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10.4.1 Transcriptional Analysis and Major Response Elements |
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340 | (3) |
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10.4.2 Elements of a Multilevel Human Inflammation Model |
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343 | (2) |
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10.4.3 Estimation of Relevant Model Parameters |
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345 | (2) |
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10.4.4 Qualitative Assessment of the Model |
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347 | (1) |
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10.4.4.1 Implications of Increased Insult |
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348 | (1) |
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10.4.4.2 Modes of Dysregulation of the Inflammatory Response |
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349 | (4) |
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10.4.4.3 The Emergence of Memory Effects |
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353 | (1) |
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10.4.4.4 Evaluation of Stress Hormone Infusion in Modulating the Inflammatory Response |
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354 | (6) |
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360 | (9) |
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11 Dynamic Modeling and Simulation for Robust Control of Distributed Processes and Bioprocesses |
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369 | (34) |
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369 | (3) |
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11.2 Model Reduction of DPS: Theoretical Background |
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372 | (5) |
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11.2.1 Model Reduction in the Context of the Finite Element Method |
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374 | (2) |
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11.2.1.1 Proper Orthogonal Decomposition |
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376 | (1) |
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11.2.1.2 Laplacian Spectral Decomposition |
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377 | (1) |
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11.3 Model Reduction in Identification of Bioprocesses |
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377 | (6) |
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11.3.1 Illustrative Example: Production of Gluconic Acid in a Tubular Reactor |
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378 | (1) |
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11.3.2 Observer Validation |
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379 | (4) |
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11.4 Model Reduction in Control Applications |
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383 | (14) |
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384 | (2) |
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11.4.1 Robust Control of Tubular Reactors |
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386 | (3) |
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11.4.1.1 Controller Synthesis |
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389 | (3) |
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11.4.1.2 Robust Control with a Finite Number of Actuators |
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392 | (2) |
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11.4.2 Real-Time Optimization: Multimodel Predictive Control |
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394 | (1) |
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11.4.2.1 Optimization Problem |
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395 | (1) |
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11.4.2.2 The Online Strategy |
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396 | (1) |
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397 | (6) |
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12 Model Development and Analysis of Mammalian Cell Culture Systems |
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403 | (38) |
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403 | (3) |
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12.2 Review of Mathematical Models of Mammalian Cell Culture Systems |
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406 | (4) |
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410 | (3) |
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12.4 Dynamic Modeling of Biological Systems - An Illustrative Example |
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413 | (22) |
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12.4.1 First Principles Model Derivation |
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415 | (6) |
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421 | (11) |
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12.4.3 Design of Experiments and Model Validation |
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432 | (3) |
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435 | (6) |
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13 Dynamic Model Building Using Optimal Identification Strategies, with Applications in Bioprocess Engineering |
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441 | (28) |
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441 | (2) |
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13.2 Parameter Estimation: Problem Formulation |
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443 | (4) |
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13.2.1 Mathematical Model Formulation |
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444 | (1) |
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13.2.2 Experimental Scheme and Experimental Data |
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444 | (1) |
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445 | (1) |
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13.2.4 Numerical Methods: Single Shooting vs. Multiple Shooting |
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446 | (1) |
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447 | (2) |
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13.4 Optimal Experimental Design |
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449 | (1) |
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13.4.1 Numerical Methods: The Control Vector Parameterization Approach |
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450 | (1) |
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13.5 Nonlinear Programming Solvers |
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450 | (3) |
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13.6 Illustrative Examples |
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453 | (10) |
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13.6.1 Modeling of the Microbial Growth |
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453 | (4) |
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13.6.2 Modeling the Production of Gluconic Acid in a Fed-Batch Reactor |
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457 | (6) |
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463 | (6) |
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14 Multiscale Modeling of Transport Phenomena in Plant-Based Foods |
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469 | (24) |
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469 | (1) |
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14.2 Length Scales of Biological Materials |
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470 | (2) |
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14.3 Multiscale Modeling of Transport Phenomena |
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472 | (4) |
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14.3.1 Mass Transport Fundamentals |
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472 | (2) |
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14.3.2 Multiscale Transport Phenomena |
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474 | (1) |
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14.3.2.1 Macroscale Approach |
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474 | (1) |
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14.3.2.2 Microscale Approach |
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474 | (1) |
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14.3.2.3 Kinetic Modeling |
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475 | (1) |
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14.3.2.4 Multiscale Model |
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476 | (1) |
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476 | (4) |
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476 | (2) |
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478 | (2) |
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14.5 Case Study: Application of Multiscale Gas Exchange in Fruit |
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480 | (5) |
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480 | (2) |
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482 | (1) |
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14.5.3 O2 Transport Model |
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482 | (1) |
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14.5.4 CO2 Transport Model (Lumped CO2 Transport Model) |
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483 | (2) |
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14.6 Conclusions and Outlook |
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485 | (8) |
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15 Synthetic Biology: Dynamic Modeling and Construction of Cell Systems |
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493 | (52) |
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493 | (1) |
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15.2 Constructing a Model with Parts |
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494 | (24) |
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15.2.1 General Nomenclature |
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494 | (1) |
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15.2.1.1 Parts and Devices |
|
|
494 | (2) |
|
15.2.1.2 Common Signal Carriers |
|
|
496 | (1) |
|
15.2.1.3 Pools and Fluxes |
|
|
497 | (3) |
|
|
500 | (1) |
|
|
500 | (4) |
|
15.2.2.2 Ribosome-Binding Sites |
|
|
504 | (4) |
|
|
508 | (1) |
|
|
509 | (2) |
|
|
511 | (1) |
|
|
511 | (1) |
|
15.2.3 Introducing Parts and Fluxes into Deterministic Equations |
|
|
512 | (6) |
|
15.3 Modeling Regimes and Simulation Techniques |
|
|
518 | (14) |
|
15.3.1 Deterministic or Stochastic Modeling? |
|
|
519 | (1) |
|
15.3.1.1 Deterministic Regime |
|
|
519 | (1) |
|
15.3.1.2 Stochastic Regime |
|
|
520 | (2) |
|
15.3.2 Stochastic Simulation Algorithms |
|
|
522 | (1) |
|
15.3.2.1 Exact Algorithms |
|
|
522 | (5) |
|
15.3.2.2 Coarse-Grained Methods |
|
|
527 | (5) |
|
|
532 | (9) |
|
|
533 | (8) |
|
|
541 | (4) |
|
16 Identification of Physiological Models of Type 1 Diabetes Mellitus by Model-Based Design of Experiments |
|
|
545 | (38) |
|
|
|
|
|
|
546 | (2) |
|
16.1.1 Glucose Concentration Control Issues |
|
|
547 | (1) |
|
16.2 Introducing Physiological Models |
|
|
548 | (1) |
|
16.3 Identifying a Physiological Model: The Need for Experiment Design |
|
|
548 | (2) |
|
16.4 Standard Clinical Tests |
|
|
550 | (1) |
|
16.5 A Compartmental Model of Glucose Homeostasis |
|
|
551 | (1) |
|
16.6 Model Identifiability Issues |
|
|
552 | (4) |
|
16.6.1 A Discussion on the Identifiability of the Hovorka Model |
|
|
554 | (2) |
|
16.7 Design of Experiments Under Constraints for Physiological Models |
|
|
556 | (4) |
|
|
558 | (2) |
|
16.8 Design of Experimental Protocols |
|
|
560 | (3) |
|
16.8.1 Modified OGTT (mOGTT) |
|
|
561 | (1) |
|
16.8.1.1 Effect of the Number of Samples |
|
|
562 | (1) |
|
16.9 Dealing with Uncertainty |
|
|
563 | (9) |
|
16.9.1 Online Model-Based Redesign of Experiments |
|
|
565 | (1) |
|
16.9.2 Model-Based Design of Experiment with Backoff (MBDoE-B) |
|
|
566 | (1) |
|
16.9.2.1 Backoff Application |
|
|
567 | (2) |
|
16.9.3 Effect of a Structural Difference Between a Model and a Subject |
|
|
569 | (3) |
|
|
572 | (11) |
Index |
|
583 | |