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COMSOL Script COMSOL Script COMSOL ® Reaction Engineering LAB U SER’S G UIDE V ERSION 1.4 How to contact COMSOL: Germany United Kingdom FEMLAB GmbH COMSOL Ltd. Benelux Berliner Str. 4 UH Innovation Centre COMSOL BV D-37073 Göttingen College Lane Röntgenlaan 19 Phone: +49-551-99721-0 Hatfield 2719 DX Zoetermeer Fax: +49-551-99721-29 Hertfordshire AL10 9AB The Netherlands [email protected] Phone:+44-(0)-1707 284747 Phone: +31 (0) 79 363 4230 www.femlab.de Fax: +44-(0)-1707 284746 Fax: +31 (0) 79 361 4212 [email protected] [email protected] Italy www.uk.comsol.com www.femlab.nl COMSOL S.r.l. Via Vittorio Emanuele II, 22 United States Denmark 25122 Brescia COMSOL, Inc. COMSOL A/S Phone: +39-030-3793800 1 New England Executive Park Diplomvej 376 Fax: +39-030-3793899 Suite 350 2800 Kgs. Lyngby [email protected] Burlington, MA 01803 Phone: +45 88 70 82 00 www.it.comsol.com Phone: +1-781-273-3322 Fax: +45 88 70 80 90 Fax: +1-781-273-6603 [email protected] Norway www.comsol.dk COMSOL AS COMSOL, Inc. Søndre gate 7 10850 Wilshire Boulevard Finland NO-7485 Trondheim Suite 800 COMSOL OY Phone: +47 73 84 24 00 Los Angeles, CA 90024 Arabianranta 6 Fax: +47 73 84 24 01 Phone: +1-310-441-4800 FIN-00560 Helsinki [email protected] Fax: +1-310-441-0868 Phone: +358 9 2510 400 www.comsol.no Fax: +358 9 2510 4010 COMSOL, Inc. [email protected] Sweden 744 Cowper Street www.comsol.fi COMSOL AB Palo Alto, CA 94301 Tegnérgatan 23 Phone: +1-650-324-9935 France SE-111 40 Stockholm Fax: +1-650-324-9936 COMSOL France Phone: +46 8 412 95 00 WTC, 5 pl. Robert Schuman Fax: +46 8 412 95 10 [email protected] F-38000 Grenoble [email protected] www.comsol.com Phone: +33 (0)4 76 46 49 01 www.comsol.se Fax: +33 (0)4 76 46 07 42 For a complete list of international [email protected] Switzerland representatives, visit www.comsol.fr FEMLAB GmbH www.comsol.com/contact Technoparkstrasse 1 CH-8005 Zürich Company home page Phone: +41 (0)44 445 2140 www.comsol.com Fax: +41 (0)44 445 2141 [email protected] COMSOL user forums www.femlab.ch www.comsol.com/support/forums COMSOL Reaction Engineering Lab User’s Guide © COPYRIGHT 1994–2007 by COMSOL AB. All rights reserved Patent pending The software described in this document is furnished under a license agreement. The software may be used or copied only under the terms of the license agreement. No part of this manual may be photocopied or reproduced in any form without prior written consent from COMSOL AB. COMSOL, COMSOL Multiphysics, COMSOL Reaction Engineering Lab, and FEMLAB are registered trademarks of COMSOL AB. COMSOL Script is a trademark of COMSOL AB. Other product or brand names are trademarks or registered trademarks of their respective holders. Version: October 2007 COMSOL 3.4 CONTENTS Chapter 1: Introduction Key Features in Version 1.4 3 Typographical Conventions . 3 Chapter 2: Modeling Strategy Modeling Strategy 6 Perfectly Mixed Reacting Systems: Constant Temperature in Time and Space 9 Perfectly Mixed Reacting Systems: Varying Temperature in Time . 15 Space-Dependent Reacting Systems: Varying Temperature in Time . 23 Model Validation and Calibration . 29 References . 47 Chapter 3: The Modeling Environment Introduction 50 The Model Navigator 53 Model Settings 55 The Batch Reactor . 56 The Batch Reactor with Constant Volume . 57 The Semibatch Reactor . 57 The CSTR with Constant Volume . 59 The CSTR with Constant Mass . 60 The Plug-Flow Reactor . 61 The General Page . 64 The Mass Balance Page . 65 The Energy Balance Page . 67 The Feed Streams Page . 68 CONTENTS | i The Stoichiometry Page . 69 The Initial Values Page . 72 Reaction Settings—Reactions Interface 73 The Kinetics Page . 75 The Thermo Page . 79 Reaction Settings—Species Interface 82 The General Page . 84 The Feed Stream Page . 87 The Thermo Page . 89 The Transport Page . 95 Constants and Expressions 100 Solver Parameters 102 Parameter Estimation Settings 106 The Data Page . 106 The Parameters Page . 109 The Advanced Page . 111 The Log Page . 112 Algorithm for Parameter Estimation . 112 Plot Parameters 115 The Solution page . 115 The Experimental Data Page . 117 Zooming Into the Plots . 117 Importing CHEMKIN Files 118 Importing Kinetics Files 119 Kinetic Expressions . 121 Supported Keywords . 126 ii | CONTENTS Importing Thermodynamics Files 129 Importing Transport Files 133 Importing Experimental Data 135 Exporting Reaction Models 137 Export to Application Modes in the Chemical Engineering Module . 137 Export to the COMSOL Script Workspace . 143 Exporting Images . 144 References 146 Chapter 4: Model Library Introduction 150 Model Library Guide . 150 Degradation of DNA in Plasma 154 Introduction . 154 Introduction . 154 Model Description . 154 Results. 157 Reference . 158 Modeling Using COMSOL Script . 159 Modeling Using COMSOL Reaction Engineering Lab . 160 Drug Release from a Biomaterial 163 Introduction . 163 Model Definition . 163 Results and Discussion. 167 Reference . 169 Modeling Using COMSOL Reaction Engineering Lab . 169 Modeling Using COMSOL Multiphysics . 176 CONTENTS | iii Enzyme Inhibition Kinetics 180 Introduction . 180 Model Description . 180 Results. 182 Modeling Using the COMSOL Reaction Engineering Lab . 183 Ozone Combustion 187 Introduction . 187 Model Definition . 187 Results. 192 Reference . 194 Modeling Using COMSOL Reaction Engineering Lab . 195 Modeling Using COMSOL Multiphysics . 199 Diesel Filter 205 Introduction . 205 Model Definition . 206 Results. 212 Reference . 215 Modeling Using COMSOL Reaction Engineering Lab . 216 1D Tubular Reactor . 221 Modeling Using COMSOL Multiphysics . 224 Selective Catalytic Reduction of NOx 234 Introduction . 234 Model Definition . 234 Results. 239 Reference . 243 Modeling Using the COMSOL Reaction Engineering Lab . 244 Modeling Using COMSOL Multiphysics . 250 Homogeneous Charge Compression Ignition of Methane 258 Introduction . 258 Model Definition . 258 Results. 262 References . 266 Modeling Using the COMSOL Reaction Engineering Lab . 266 iv | CONTENTS Pesticide Transport and Reaction in Soil 271 Introduction . 271 Model Definition . 271 Results. 276 References . 279 Modeling Using the COMSOL Reaction Engineering Lab . 279 Modeling Using COMSOL Multiphysics . 282 Oscillating Reactions 289 Introduction . 289 Model Descriptions . 289 Results. 293 References . 296 Modeling Using COMSOL Reaction Engineering Lab . 297 Modeling Using COMSOL Script . 301 Analyzing Pressure-Time Data in Parameter Estimation 305 Introduction . 305 Model Definition . 305 Results. 307 References . 308 Modeling Using the COMSOL Reaction Engineering Lab . 309 Microbial Growth in Food 312 Introduction . 312 Model Description . 312 Results. 314 Reference . 315 Modeling Using COMSOL Reaction Engineering Lab . 315 Modeling Using COMSOL Script . 318 Hydrocarbon Dehalogenation in a Tortuous Microreactor 320 Introduction . 320 Model Definition . 320 Results. 324 Modeling Using COMSOL Multiphysics . 328 Modeling Using the COMSOL Reaction Engineering Lab . 330 Modeling Using COMSOL Multiphysics . 333 CONTENTS | v Ibuprofen Synthesis 336 Introduction . 336 Model Description . 336 Results. 342 Reference . 343 Modeling Using COMSOL Reaction Engineering Lab . 344 Protein Adsorption 347 Introduction . 347 Model Definition . 348 Results. 351 Modeling Using COMSOL Reaction Engineering Lab . 353 Modeling Using COMSOL Multiphysics . 356 Neutralization of Chlorine in a Scrubber 359 Introduction . 359 Model Definition . 359 Results. 361 References . 363 Modeling Using COMSOL Reaction Engineering Lab . 363 Non-Isothermal Plug-Flow Reactor 367 Introduction . 367 Model Definition . 367 Working with Thermodynamic Polynomials . 369 Results. 372 References . 375 Modeling Using COMSOL Reaction Engineering Lab . 375 Polymerization in a Semibatch Reactor 380 Introduction . 380 Model Definition . 380 Results. ..
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